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 2jer_1_E DATA FIRST_RESID 1 DATA SEQUENCE MAKRIVGSTP KQDGFRMPGE FEPQEKVWMI WPERPDNWRD GGKPVQEAFT DATA SEQUENCE NVAKAISQFT PMNVVVSQQQ FQNCRRQLPP EITVYEMSNN DAWVRDCGPS DATA SEQUENCE FVINDHGEIR GVDWTFNAWG GLVDGLYFPW DQDDLVAQKI CEIEHVDSYR DATA SEQUENCE TDDFVLEGGS FHVDGQGTVL TTEMCLLSEG RNPQLSKEAI EQKLCDYLNV DATA SEQUENCE EKVLWLGDGI DPEETNGHVD DVACFIAPGE VACIYTEDQN SPFYEAAQDA DATA SEQUENCE YQRLLKMTDA KGRQLKVHKL CCPVKNVTIK GSFKIDFVEG TMPREDGDIC DATA SEQUENCE IASYMNFLIT NDGVIVPQYG DENDRLALEQ VQTMFPDKKI VGVNTVEVVY DATA SEQUENCE GGGNIHXITQ QEPKRVGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.209 176.300 -0.151 0.000 1.140 1 M CA 0.000 55.116 55.300 -0.307 0.000 0.988 1 M CB 0.000 32.472 32.600 -0.213 0.000 1.302 2 A N 2.931 125.693 122.820 -0.096 0.000 1.426 2 A HA -0.170 4.150 4.320 0.000 0.000 0.176 2 A C -0.198 177.330 177.584 -0.092 0.000 1.222 2 A CA 1.432 53.418 52.037 -0.084 0.000 0.603 2 A CB -1.000 17.954 19.000 -0.076 0.000 1.101 2 A HN 0.465 nan 8.150 nan 0.000 0.155 3 K N 1.702 122.042 120.400 -0.099 0.000 2.118 3 K HA 0.541 4.861 4.320 0.000 0.000 0.254 3 K C 0.224 176.741 176.600 -0.139 0.000 0.961 3 K CA -1.040 55.183 56.287 -0.107 0.000 0.876 3 K CB 0.618 33.056 32.500 -0.104 0.000 1.077 3 K HN 0.716 nan 8.250 nan 0.000 0.440 4 R N 2.354 122.775 120.500 -0.131 0.000 2.490 4 R HA 0.246 4.586 4.340 0.000 0.000 0.280 4 R C -0.069 176.106 176.300 -0.208 0.000 1.077 4 R CA -0.464 55.539 56.100 -0.162 0.000 1.065 4 R CB 0.215 30.451 30.300 -0.107 0.000 1.003 4 R HN 0.512 nan 8.270 nan 0.000 0.470 5 I N 4.339 124.703 120.570 -0.344 0.000 2.325 5 I HA 0.168 4.338 4.170 0.000 0.000 0.291 5 I C 0.523 176.518 176.117 -0.203 0.000 1.019 5 I CA -0.577 60.483 61.300 -0.399 0.000 1.302 5 I CB 0.801 38.248 38.000 -0.923 0.000 1.401 5 I HN 0.234 nan 8.210 nan 0.000 0.485 6 V N 1.961 121.820 119.914 -0.093 0.000 2.769 6 V HA 0.950 5.070 4.120 0.000 0.000 0.312 6 V C 0.748 176.853 176.094 0.018 0.000 1.061 6 V CA -0.252 62.043 62.300 -0.009 0.000 0.931 6 V CB 1.347 33.161 31.823 -0.015 0.000 1.010 6 V HN 1.004 nan 8.190 nan 0.000 0.433 7 G N 2.105 110.934 108.800 0.049 0.000 2.168 7 G HA2 -0.124 3.836 3.960 0.000 0.000 0.263 7 G HA3 -0.124 3.836 3.960 0.000 0.000 0.263 7 G C 0.241 175.168 174.900 0.046 0.000 0.977 7 G CA 0.946 46.071 45.100 0.041 0.000 0.659 7 G HN 2.190 nan 8.290 nan 0.000 0.533 8 S N -1.559 114.191 115.700 0.083 0.000 2.685 8 S HA 0.894 5.364 4.470 0.000 0.000 0.282 8 S C -0.437 174.200 174.600 0.063 0.000 1.159 8 S CA 0.404 58.648 58.200 0.074 0.000 0.833 8 S CB 2.359 65.618 63.200 0.098 0.000 1.151 8 S HN 1.584 nan 8.310 nan 0.000 0.485 9 T N -2.431 112.043 114.554 -0.133 0.000 2.930 9 T HA 0.659 5.009 4.350 0.000 0.000 0.290 9 T C -2.493 171.847 174.700 -0.599 0.000 1.052 9 T CA -2.104 59.644 62.100 -0.587 0.000 1.017 9 T CB 1.162 69.622 68.868 -0.680 0.000 1.137 9 T HN 0.268 nan 8.240 nan 0.000 0.511 10 P HA -0.142 nan 4.420 nan 0.000 0.216 10 P C 1.552 178.762 177.300 -0.150 0.000 1.157 10 P CA 1.283 64.056 63.100 -0.544 0.000 0.880 10 P CB 0.108 31.495 31.700 -0.521 0.000 0.791 11 K N 0.010 120.279 120.400 -0.218 0.000 2.032 11 K HA -0.258 4.062 4.320 0.000 0.000 0.209 11 K C 2.312 178.883 176.600 -0.049 0.000 1.048 11 K CA 1.722 57.947 56.287 -0.102 0.000 0.927 11 K CB -0.422 32.001 32.500 -0.127 0.000 0.712 11 K HN 0.058 nan 8.250 nan 0.000 0.441 12 Q N 0.048 119.803 119.800 -0.076 0.000 2.170 12 Q HA -0.161 4.179 4.340 0.000 0.000 0.203 12 Q C 0.405 176.435 176.000 0.050 0.000 0.976 12 Q CA 1.779 57.570 55.803 -0.020 0.000 0.858 12 Q CB 0.178 28.893 28.738 -0.038 0.000 0.907 12 Q HN 0.321 nan 8.270 nan 0.000 0.433 13 D N -1.203 119.268 120.400 0.118 0.000 2.340 13 D HA 0.144 4.784 4.640 0.000 0.000 0.217 13 D C 0.606 177.096 176.300 0.317 0.000 1.081 13 D CA 0.809 54.966 54.000 0.262 0.000 0.842 13 D CB 0.613 41.646 40.800 0.389 0.000 0.934 13 D HN 0.455 nan 8.370 nan 0.000 0.511 14 G N 0.683 109.585 108.800 0.170 0.000 2.147 14 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 14 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 14 G C -0.053 174.810 174.900 -0.061 0.000 1.005 14 G CA -0.263 44.861 45.100 0.039 0.000 0.713 14 G HN 0.223 nan 8.290 nan 0.000 0.515 15 F N 0.356 120.320 119.950 0.023 0.000 2.425 15 F HA 0.791 5.318 4.527 0.000 0.000 0.331 15 F C 0.915 176.711 175.800 -0.007 0.000 1.085 15 F CA -0.701 57.319 58.000 0.034 0.000 1.028 15 F CB 1.465 40.509 39.000 0.073 0.000 1.177 15 F HN 0.365 nan 8.300 nan 0.000 0.487 16 R N 2.538 123.142 120.500 0.173 0.000 2.771 16 R HA 0.624 4.964 4.340 0.000 0.000 0.274 16 R C -1.411 174.967 176.300 0.129 0.000 0.987 16 R CA -0.996 55.164 56.100 0.099 0.000 0.908 16 R CB 1.888 32.212 30.300 0.040 0.000 1.213 16 R HN 0.784 nan 8.270 nan 0.000 0.468 17 M N 4.243 123.913 119.600 0.118 0.000 2.194 17 M HA 0.272 4.752 4.480 0.000 0.000 0.347 17 M C -2.118 174.238 176.300 0.092 0.000 1.439 17 M CA -1.590 53.801 55.300 0.151 0.000 1.131 17 M CB 0.949 33.676 32.600 0.212 0.000 1.733 17 M HN 0.499 nan 8.290 nan 0.000 0.467 18 P HA 0.231 nan 4.420 nan 0.000 0.276 18 P C -0.184 177.046 177.300 -0.117 0.000 1.244 18 P CA -0.254 62.833 63.100 -0.022 0.000 0.801 18 P CB 0.372 32.064 31.700 -0.012 0.000 1.006 19 G N 0.379 108.963 108.800 -0.360 0.000 2.554 19 G HA2 -0.052 3.908 3.960 0.000 0.000 0.238 19 G HA3 -0.052 3.908 3.960 0.000 0.000 0.238 19 G C 0.766 175.268 174.900 -0.663 0.000 1.259 19 G CA -0.247 44.390 45.100 -0.770 0.000 0.843 19 G HN 0.650 nan 8.290 nan 0.000 0.582 20 E N 0.667 120.634 120.200 -0.388 0.000 2.338 20 E HA -0.122 4.228 4.350 0.000 0.000 0.197 20 E C 1.614 178.179 176.600 -0.059 0.000 1.007 20 E CA 0.859 57.214 56.400 -0.075 0.000 0.849 20 E CB -0.121 29.674 29.700 0.158 0.000 0.774 20 E HN 0.637 nan 8.360 nan 0.000 0.506 21 F N 0.124 120.163 119.950 0.148 0.000 2.797 21 F HA 0.332 4.860 4.527 0.000 0.000 0.302 21 F C 0.373 176.228 175.800 0.091 0.000 1.130 21 F CA -0.420 57.656 58.000 0.126 0.000 1.387 21 F CB -0.315 38.807 39.000 0.203 0.000 1.107 21 F HN -0.230 nan 8.300 nan 0.000 0.577 22 E N 1.996 122.133 120.200 -0.105 0.000 2.349 22 E HA 0.233 4.584 4.350 0.000 0.000 0.262 22 E C -2.318 174.300 176.600 0.031 0.000 1.088 22 E CA -2.156 54.253 56.400 0.015 0.000 0.899 22 E CB 0.061 29.722 29.700 -0.064 0.000 1.044 22 E HN -0.028 nan 8.360 nan 0.000 0.420 23 P HA -0.062 nan 4.420 nan 0.000 0.266 23 P C -1.137 176.179 177.300 0.026 0.000 1.195 23 P CA 0.622 63.745 63.100 0.039 0.000 0.768 23 P CB 0.399 32.120 31.700 0.037 0.000 0.838 24 Q N 1.267 121.084 119.800 0.027 0.000 2.337 24 Q HA 0.206 4.546 4.340 0.000 0.000 0.266 24 Q C 0.579 176.583 176.000 0.006 0.000 1.023 24 Q CA -0.523 55.292 55.803 0.020 0.000 0.829 24 Q CB 2.008 30.767 28.738 0.035 0.000 1.306 24 Q HN 0.337 nan 8.270 nan 0.000 0.449 25 E N 2.207 122.399 120.200 -0.014 0.000 2.086 25 E HA 0.024 4.374 4.350 0.000 0.000 0.190 25 E C -0.510 176.064 176.600 -0.043 0.000 0.975 25 E CA 1.379 57.762 56.400 -0.028 0.000 0.813 25 E CB 0.574 30.247 29.700 -0.045 0.000 0.768 25 E HN 0.361 nan 8.360 nan 0.000 0.457 26 K N -1.155 119.214 120.400 -0.052 0.000 2.555 26 K HA 0.486 4.806 4.320 0.000 0.000 0.279 26 K C -1.720 174.819 176.600 -0.101 0.000 0.986 26 K CA -0.901 55.309 56.287 -0.129 0.000 0.880 26 K CB 2.752 35.121 32.500 -0.219 0.000 1.474 26 K HN -0.187 nan 8.250 nan 0.000 0.433 27 V N 0.790 120.582 119.914 -0.203 0.000 2.823 27 V HA 0.528 4.648 4.120 0.000 0.000 0.312 27 V C -1.422 174.495 176.094 -0.294 0.000 1.072 27 V CA -0.837 61.407 62.300 -0.093 0.000 0.937 27 V CB 1.537 33.360 31.823 -0.000 0.000 1.013 27 V HN 0.674 nan 8.190 nan 0.000 0.430 28 W N 3.431 124.790 121.300 0.099 0.000 2.706 28 W HA 0.865 5.525 4.660 0.000 0.000 0.346 28 W C -0.136 176.441 176.519 0.097 0.000 1.071 28 W CA -0.481 56.930 57.345 0.110 0.000 1.206 28 W CB 1.750 31.284 29.460 0.122 0.000 1.413 28 W HN 0.481 nan 8.180 nan 0.000 0.542 29 M N 2.708 122.531 119.600 0.371 0.000 2.471 29 M HA 0.542 5.022 4.480 0.000 0.000 0.284 29 M C -2.105 174.391 176.300 0.326 0.000 1.203 29 M CA -0.479 54.988 55.300 0.277 0.000 0.915 29 M CB 1.746 34.470 32.600 0.206 0.000 1.734 29 M HN 0.440 nan 8.290 nan 0.000 0.485 30 I N 2.738 123.489 120.570 0.302 0.000 2.437 30 I HA 0.322 4.492 4.170 0.000 0.000 0.298 30 I C -0.842 175.446 176.117 0.285 0.000 0.984 30 I CA -0.485 60.982 61.300 0.277 0.000 1.214 30 I CB 1.457 39.573 38.000 0.193 0.000 1.365 30 I HN 0.665 nan 8.210 nan 0.000 0.469 31 W N 8.404 129.702 121.300 -0.004 0.000 2.311 31 W HA 0.287 4.947 4.660 0.000 0.000 0.310 31 W C -2.447 173.851 176.519 -0.368 0.000 1.274 31 W CA -1.508 55.729 57.345 -0.181 0.000 1.215 31 W CB 1.310 30.704 29.460 -0.110 0.000 1.227 31 W HN 0.241 nan 8.180 nan 0.000 0.523 32 P HA 0.141 nan 4.420 nan 0.000 0.286 32 P C -0.534 176.233 177.300 -0.888 0.000 1.261 32 P CA 0.269 62.667 63.100 -1.169 0.000 0.821 32 P CB 1.878 32.249 31.700 -2.216 0.000 1.013 33 E N 0.960 120.928 120.200 -0.387 0.000 2.410 33 E HA 0.015 4.365 4.350 0.000 0.000 0.188 33 E C 0.105 176.773 176.600 0.113 0.000 0.980 33 E CA -0.468 55.845 56.400 -0.145 0.000 1.513 33 E CB -0.313 29.364 29.700 -0.039 0.000 2.654 33 E HN 0.383 nan 8.360 nan 0.000 1.016 34 R N 2.916 123.570 120.500 0.257 0.000 2.484 34 R HA 0.195 4.535 4.340 0.000 0.000 0.293 34 R C -1.754 174.649 176.300 0.172 0.000 1.023 34 R CA -0.789 55.412 56.100 0.167 0.000 1.037 34 R CB 0.271 30.618 30.300 0.078 0.000 0.951 34 R HN -0.057 nan 8.270 nan 0.000 0.418 35 P HA -0.082 nan 4.420 nan 0.000 0.241 35 P C -0.246 177.090 177.300 0.060 0.000 1.191 35 P CA 0.646 63.801 63.100 0.093 0.000 0.771 35 P CB 0.180 31.921 31.700 0.068 0.000 0.929 36 D N -1.428 118.987 120.400 0.025 0.000 2.328 36 D HA -0.036 4.605 4.640 0.000 0.000 0.226 36 D C 1.194 177.468 176.300 -0.043 0.000 1.066 36 D CA 0.028 54.027 54.000 -0.002 0.000 0.861 36 D CB -0.824 39.961 40.800 -0.025 0.000 0.912 36 D HN 0.258 nan 8.370 nan 0.000 0.521 37 N N -1.301 117.332 118.700 -0.112 0.000 2.677 37 N HA 0.040 4.780 4.740 0.000 0.000 0.242 37 N C -0.591 174.710 175.510 -0.348 0.000 1.044 37 N CA -0.341 52.507 53.050 -0.336 0.000 0.934 37 N CB 0.514 38.641 38.487 -0.601 0.000 1.595 37 N HN -0.023 nan 8.380 nan 0.000 0.459 38 W N 4.080 125.411 121.300 0.052 0.000 2.335 38 W HA 0.390 5.050 4.660 0.000 0.000 0.307 38 W C 0.221 176.731 176.519 -0.015 0.000 1.117 38 W CA -1.049 56.301 57.345 0.009 0.000 1.228 38 W CB 0.760 30.174 29.460 -0.076 0.000 1.240 38 W HN 0.041 nan 8.180 nan 0.000 0.468 39 R N 2.540 123.158 120.500 0.197 0.000 2.734 39 R HA 0.036 4.376 4.340 0.000 0.000 0.266 39 R C -0.247 176.082 176.300 0.049 0.000 1.044 39 R CA -0.060 56.078 56.100 0.063 0.000 1.128 39 R CB 0.341 30.571 30.300 -0.117 0.000 1.010 39 R HN 0.625 nan 8.270 nan 0.000 0.461 40 D N 0.891 121.312 120.400 0.035 0.000 2.772 40 D HA -0.158 4.482 4.640 0.000 0.000 0.233 40 D C 0.803 177.117 176.300 0.024 0.000 1.143 40 D CA 1.900 55.913 54.000 0.022 0.000 0.700 40 D CB -1.466 39.331 40.800 -0.004 0.000 1.076 40 D HN 1.035 nan 8.370 nan 0.000 0.430 41 G N -1.253 107.576 108.800 0.048 0.000 2.258 41 G HA2 0.001 3.961 3.960 0.000 0.000 0.274 41 G HA3 0.001 3.961 3.960 0.000 0.000 0.274 41 G C 1.287 176.189 174.900 0.003 0.000 1.021 41 G CA 1.104 46.229 45.100 0.042 0.000 0.798 41 G HN 1.662 nan 8.290 nan 0.000 0.507 42 G N -1.218 107.583 108.800 0.002 0.000 2.179 42 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 42 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 42 G C 1.382 176.135 174.900 -0.246 0.000 0.977 42 G CA 1.260 46.262 45.100 -0.164 0.000 0.641 42 G HN 0.771 nan 8.290 nan 0.000 0.533 43 K N 0.673 120.997 120.400 -0.125 0.000 2.032 43 K HA -0.052 4.269 4.320 0.000 0.000 0.209 43 K C 0.069 176.585 176.600 -0.140 0.000 1.048 43 K CA 1.950 58.168 56.287 -0.116 0.000 0.927 43 K CB -1.325 31.148 32.500 -0.045 0.000 0.712 43 K HN 0.401 nan 8.250 nan 0.000 0.441 44 P HA -0.112 nan 4.420 nan 0.000 0.216 44 P C 1.779 178.992 177.300 -0.146 0.000 1.153 44 P CA 0.736 63.784 63.100 -0.085 0.000 0.848 44 P CB 0.048 31.724 31.700 -0.040 0.000 0.787 45 V N -0.485 119.284 119.914 -0.241 0.000 2.515 45 V HA -0.257 3.864 4.120 0.000 0.000 0.250 45 V C 2.209 177.961 176.094 -0.571 0.000 1.058 45 V CA 1.856 63.913 62.300 -0.404 0.000 1.064 45 V CB -0.963 30.400 31.823 -0.766 0.000 0.675 45 V HN 0.094 nan 8.190 nan 0.000 0.461 46 Q N -0.377 119.006 119.800 -0.696 0.000 2.124 46 Q HA -0.278 4.062 4.340 0.000 0.000 0.202 46 Q C 2.223 177.979 176.000 -0.406 0.000 0.977 46 Q CA 2.158 57.421 55.803 -0.899 0.000 0.850 46 Q CB -0.175 28.047 28.738 -0.858 0.000 0.901 46 Q HN 0.786 nan 8.270 nan 0.000 0.429 47 E N 0.284 120.363 120.200 -0.202 0.000 2.077 47 E HA -0.219 4.131 4.350 0.000 0.000 0.193 47 E C 1.890 178.468 176.600 -0.037 0.000 0.989 47 E CA 0.994 57.354 56.400 -0.066 0.000 0.800 47 E CB -0.070 29.605 29.700 -0.042 0.000 0.746 47 E HN 0.356 nan 8.360 nan 0.000 0.452 48 A N 0.421 123.212 122.820 -0.049 0.000 1.877 48 A HA -0.163 4.157 4.320 0.000 0.000 0.216 48 A C 1.919 179.525 177.584 0.036 0.000 1.186 48 A CA 1.333 53.367 52.037 -0.005 0.000 0.620 48 A CB -0.898 18.102 19.000 0.000 0.000 0.822 48 A HN 0.351 nan 8.150 nan 0.000 0.443 49 F N 0.896 120.688 119.950 -0.263 0.000 2.134 49 F HA -0.130 4.398 4.527 0.000 0.000 0.299 49 F C 2.780 178.536 175.800 -0.073 0.000 1.097 49 F CA 1.688 59.558 58.000 -0.216 0.000 1.264 49 F CB -1.188 37.589 39.000 -0.372 0.000 1.001 49 F HN 0.160 nan 8.300 nan 0.000 0.479 50 T N 0.059 114.711 114.554 0.163 0.000 2.684 50 T HA -0.214 4.136 4.350 0.000 0.000 0.267 50 T C 1.818 176.566 174.700 0.081 0.000 1.036 50 T CA 1.673 63.876 62.100 0.173 0.000 1.148 50 T CB -0.387 68.589 68.868 0.181 0.000 0.863 50 T HN 0.165 nan 8.240 nan 0.000 0.436 51 N N 0.800 119.525 118.700 0.042 0.000 2.166 51 N HA -0.056 4.684 4.740 0.000 0.000 0.186 51 N C 1.969 177.482 175.510 0.005 0.000 1.019 51 N CA 0.692 53.751 53.050 0.015 0.000 0.856 51 N CB -0.734 37.755 38.487 0.003 0.000 0.993 51 N HN 0.222 nan 8.380 nan 0.000 0.426 52 V N 1.568 121.473 119.914 -0.015 0.000 2.295 52 V HA -0.186 3.934 4.120 0.000 0.000 0.246 52 V C 2.448 178.539 176.094 -0.004 0.000 1.049 52 V CA 1.797 64.075 62.300 -0.037 0.000 1.024 52 V CB -1.014 30.728 31.823 -0.134 0.000 0.648 52 V HN 0.287 nan 8.190 nan 0.000 0.447 53 A N -0.193 122.636 122.820 0.015 0.000 1.883 53 A HA -0.283 4.037 4.320 0.000 0.000 0.217 53 A C 2.276 179.870 177.584 0.017 0.000 1.186 53 A CA 2.230 54.287 52.037 0.032 0.000 0.624 53 A CB -0.507 18.540 19.000 0.078 0.000 0.822 53 A HN 0.558 nan 8.150 nan 0.000 0.444 54 K N -0.413 119.995 120.400 0.014 0.000 2.063 54 K HA -0.102 4.218 4.320 0.000 0.000 0.208 54 K C 2.302 178.892 176.600 -0.018 0.000 1.048 54 K CA 1.226 57.507 56.287 -0.009 0.000 0.928 54 K CB -0.347 32.149 32.500 -0.008 0.000 0.713 54 K HN 0.463 nan 8.250 nan 0.000 0.442 55 A N 1.286 124.113 122.820 0.011 0.000 1.898 55 A HA -0.134 4.186 4.320 0.000 0.000 0.216 55 A C 2.115 179.765 177.584 0.110 0.000 1.181 55 A CA 1.264 53.327 52.037 0.044 0.000 0.620 55 A CB -0.543 18.501 19.000 0.075 0.000 0.819 55 A HN 0.178 nan 8.150 nan 0.000 0.442 56 I N 0.770 121.406 120.570 0.109 0.000 2.252 56 I HA -0.245 3.925 4.170 0.000 0.000 0.245 56 I C 2.812 178.994 176.117 0.109 0.000 1.102 56 I CA 1.522 62.922 61.300 0.166 0.000 1.385 56 I CB -0.303 37.748 38.000 0.085 0.000 1.064 56 I HN 0.493 nan 8.210 nan 0.000 0.414 57 S N 0.241 115.944 115.700 0.005 0.000 2.440 57 S HA -0.296 4.174 4.470 0.000 0.000 0.238 57 S C 1.945 176.474 174.600 -0.119 0.000 1.010 57 S CA 1.197 59.368 58.200 -0.049 0.000 0.972 57 S CB -0.583 62.581 63.200 -0.061 0.000 0.774 57 S HN 0.540 nan 8.310 nan 0.000 0.501 58 Q N -0.451 119.205 119.800 -0.240 0.000 2.291 58 Q HA -0.063 4.277 4.340 0.000 0.000 0.206 58 Q C 0.821 176.469 176.000 -0.586 0.000 0.976 58 Q CA 1.296 56.804 55.803 -0.491 0.000 0.875 58 Q CB -0.049 28.232 28.738 -0.763 0.000 0.927 58 Q HN 0.758 nan 8.270 nan 0.000 0.450 59 F N -1.400 118.533 119.950 -0.029 0.000 2.637 59 F HA 0.255 4.782 4.527 0.000 0.000 0.284 59 F C 0.366 176.149 175.800 -0.027 0.000 1.105 59 F CA 0.170 58.154 58.000 -0.026 0.000 1.356 59 F CB 0.958 39.943 39.000 -0.026 0.000 1.096 59 F HN -0.279 nan 8.300 nan 0.000 0.616 60 T N 0.797 115.431 114.554 0.134 0.000 3.105 60 T HA 0.309 4.659 4.350 0.000 0.000 0.321 60 T C -2.879 171.817 174.700 -0.006 0.000 1.135 60 T CA -1.404 60.732 62.100 0.061 0.000 1.053 60 T CB 2.343 71.254 68.868 0.072 0.000 1.133 60 T HN -0.418 nan 8.240 nan 0.000 0.463 61 P HA 0.265 nan 4.420 nan 0.000 0.264 61 P C -0.791 176.428 177.300 -0.134 0.000 1.183 61 P CA -0.282 62.767 63.100 -0.085 0.000 0.763 61 P CB 0.340 31.986 31.700 -0.090 0.000 0.807 62 M N 3.635 123.152 119.600 -0.138 0.000 2.528 62 M HA 0.442 4.923 4.480 0.000 0.000 0.321 62 M C -1.204 174.973 176.300 -0.205 0.000 1.153 62 M CA -0.247 54.959 55.300 -0.157 0.000 0.951 62 M CB 1.404 33.958 32.600 -0.077 0.000 1.705 62 M HN 0.156 nan 8.290 nan 0.000 0.451 63 N N 2.617 121.162 118.700 -0.259 0.000 2.336 63 N HA 0.619 5.359 4.740 0.000 0.000 0.290 63 N C -1.923 173.597 175.510 0.017 0.000 1.058 63 N CA -0.453 52.459 53.050 -0.230 0.000 0.865 63 N CB 2.482 40.477 38.487 -0.820 0.000 1.581 63 N HN 0.461 nan 8.380 nan 0.000 0.480 64 V N 1.432 121.435 119.914 0.148 0.000 2.588 64 V HA 0.476 4.596 4.120 0.000 0.000 0.304 64 V C 0.046 176.340 176.094 0.334 0.000 1.042 64 V CA -0.873 61.573 62.300 0.242 0.000 0.877 64 V CB 2.011 33.937 31.823 0.172 0.000 0.996 64 V HN 0.492 nan 8.190 nan 0.000 0.425 65 V N 3.394 123.532 119.914 0.373 0.000 2.667 65 V HA 0.979 5.099 4.120 0.000 0.000 0.308 65 V C -0.739 175.520 176.094 0.275 0.000 1.048 65 V CA -0.633 61.882 62.300 0.359 0.000 0.928 65 V CB 1.835 33.859 31.823 0.336 0.000 1.004 65 V HN 0.837 nan 8.190 nan 0.000 0.444 66 V N 3.510 123.569 119.914 0.242 0.000 3.048 66 V HA 0.670 4.790 4.120 0.000 0.000 0.303 66 V C 0.242 176.448 176.094 0.188 0.000 1.214 66 V CA 0.335 62.754 62.300 0.198 0.000 0.984 66 V CB 2.576 34.411 31.823 0.020 0.000 1.054 66 V HN 1.768 nan 8.190 nan 0.000 0.430 67 S N 3.950 119.751 115.700 0.170 0.000 2.572 67 S HA 0.048 4.518 4.470 0.000 0.000 0.267 67 S C 1.082 175.760 174.600 0.130 0.000 1.361 67 S CA 1.025 59.305 58.200 0.133 0.000 1.009 67 S CB 0.776 64.049 63.200 0.121 0.000 0.888 67 S HN 1.045 nan 8.310 nan 0.000 0.553 68 Q N 0.143 119.995 119.800 0.086 0.000 2.062 68 Q HA -0.281 4.059 4.340 0.000 0.000 0.209 68 Q C 2.191 178.247 176.000 0.093 0.000 0.996 68 Q CA 2.067 57.908 55.803 0.064 0.000 0.859 68 Q CB -0.293 28.462 28.738 0.028 0.000 0.920 68 Q HN 0.864 nan 8.270 nan 0.000 0.415 69 Q N -0.411 119.438 119.800 0.082 0.000 2.119 69 Q HA -0.149 4.191 4.340 0.000 0.000 0.201 69 Q C 1.683 177.734 176.000 0.086 0.000 0.972 69 Q CA 1.330 57.178 55.803 0.076 0.000 0.847 69 Q CB 0.143 28.921 28.738 0.066 0.000 0.903 69 Q HN 0.447 nan 8.270 nan 0.000 0.433 70 Q N -0.731 119.129 119.800 0.100 0.000 2.403 70 Q HA 0.000 4.340 4.340 0.000 0.000 0.203 70 Q C 1.602 177.545 176.000 -0.095 0.000 0.932 70 Q CA -0.126 55.709 55.803 0.054 0.000 0.945 70 Q CB -0.094 28.760 28.738 0.194 0.000 1.045 70 Q HN 0.325 nan 8.270 nan 0.000 0.511 71 F N 2.144 122.020 119.950 -0.124 0.000 2.065 71 F HA -0.318 4.210 4.527 0.000 0.000 0.298 71 F C 2.135 177.816 175.800 -0.199 0.000 1.112 71 F CA 1.943 59.842 58.000 -0.168 0.000 1.212 71 F CB 0.145 39.091 39.000 -0.091 0.000 0.975 71 F HN 0.103 nan 8.300 nan 0.000 0.476 72 Q N -0.352 119.404 119.800 -0.074 0.000 2.084 72 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 72 Q C 2.009 177.840 176.000 -0.281 0.000 0.978 72 Q CA 1.657 57.358 55.803 -0.171 0.000 0.844 72 Q CB -0.547 28.199 28.738 0.014 0.000 0.898 72 Q HN 0.485 nan 8.270 nan 0.000 0.426 73 N N 0.681 119.251 118.700 -0.216 0.000 2.084 73 N HA -0.175 4.565 4.740 0.000 0.000 0.190 73 N C 1.874 177.137 175.510 -0.411 0.000 1.030 73 N CA 1.453 54.381 53.050 -0.203 0.000 0.849 73 N CB -0.555 37.897 38.487 -0.059 0.000 1.012 73 N HN 0.292 nan 8.380 nan 0.000 0.423 74 C N 0.442 119.292 119.300 -0.750 0.000 2.413 74 C HA -0.013 4.447 4.460 0.000 0.000 0.276 74 C C 2.777 177.255 174.990 -0.853 0.000 1.236 74 C CA 1.457 59.673 59.018 -1.336 0.000 1.735 74 C CB -1.237 25.529 27.740 -1.622 0.000 2.031 74 C HN 0.539 nan 8.230 nan 0.000 0.474 75 R N 0.964 120.997 120.500 -0.779 0.000 2.096 75 R HA -0.106 4.234 4.340 0.000 0.000 0.235 75 R C 2.396 178.468 176.300 -0.381 0.000 1.127 75 R CA 2.142 57.875 56.100 -0.612 0.000 0.968 75 R CB -0.825 29.005 30.300 -0.784 0.000 0.861 75 R HN 0.662 nan 8.270 nan 0.000 0.440 76 R N -0.110 120.193 120.500 -0.328 0.000 2.075 76 R HA -0.030 4.310 4.340 0.000 0.000 0.232 76 R C 1.960 178.164 176.300 -0.160 0.000 1.126 76 R CA 1.567 57.548 56.100 -0.199 0.000 0.963 76 R CB -0.086 30.125 30.300 -0.149 0.000 0.858 76 R HN 0.272 nan 8.270 nan 0.000 0.435 77 Q N 0.192 119.882 119.800 -0.183 0.000 2.123 77 Q HA -0.005 4.335 4.340 0.000 0.000 0.199 77 Q C 0.342 176.303 176.000 -0.065 0.000 0.966 77 Q CA 0.787 56.546 55.803 -0.074 0.000 0.845 77 Q CB -0.022 28.744 28.738 0.047 0.000 0.907 77 Q HN 0.350 nan 8.270 nan 0.000 0.439 78 L N 3.402 124.539 121.223 -0.144 0.000 2.326 78 L HA 0.227 4.568 4.340 0.000 0.000 0.278 78 L C -1.979 174.830 176.870 -0.102 0.000 1.092 78 L CA -1.973 52.806 54.840 -0.101 0.000 0.810 78 L CB 0.590 42.563 42.059 -0.144 0.000 1.153 78 L HN -0.025 nan 8.230 nan 0.000 0.439 79 P HA 0.059 nan 4.420 nan 0.000 0.269 79 P C -2.211 175.036 177.300 -0.088 0.000 1.215 79 P CA -1.278 61.779 63.100 -0.072 0.000 0.780 79 P CB 0.038 31.703 31.700 -0.057 0.000 0.898 80 P HA -0.150 nan 4.420 nan 0.000 0.222 80 P C 1.186 178.433 177.300 -0.088 0.000 1.147 80 P CA 1.343 64.388 63.100 -0.091 0.000 0.790 80 P CB -0.063 31.591 31.700 -0.076 0.000 0.780 81 E N 0.451 120.604 120.200 -0.079 0.000 2.409 81 E HA -0.087 4.263 4.350 0.000 0.000 0.198 81 E C 0.711 177.258 176.600 -0.087 0.000 1.024 81 E CA 0.394 56.747 56.400 -0.078 0.000 0.861 81 E CB -0.597 29.061 29.700 -0.071 0.000 0.788 81 E HN 0.340 nan 8.360 nan 0.000 0.521 82 I N 2.677 123.191 120.570 -0.092 0.000 2.325 82 I HA 0.086 4.256 4.170 0.000 0.000 0.291 82 I C 0.016 176.058 176.117 -0.124 0.000 1.019 82 I CA -0.456 60.786 61.300 -0.098 0.000 1.302 82 I CB 1.409 39.364 38.000 -0.076 0.000 1.401 82 I HN -0.196 nan 8.210 nan 0.000 0.485 83 T N 5.986 120.458 114.554 -0.137 0.000 2.897 83 T HA 0.341 4.691 4.350 0.000 0.000 0.294 83 T C -0.032 174.553 174.700 -0.192 0.000 1.004 83 T CA -0.319 61.665 62.100 -0.195 0.000 1.106 83 T CB 1.382 70.124 68.868 -0.211 0.000 0.949 83 T HN 0.221 nan 8.240 nan 0.000 0.520 84 V N 3.904 123.661 119.914 -0.262 0.000 2.487 84 V HA 0.455 4.575 4.120 0.000 0.000 0.298 84 V C -1.205 174.827 176.094 -0.103 0.000 1.028 84 V CA -0.911 61.305 62.300 -0.140 0.000 0.860 84 V CB 1.060 32.730 31.823 -0.254 0.000 0.991 84 V HN 0.799 nan 8.190 nan 0.000 0.427 85 Y N 1.552 121.985 120.300 0.222 0.000 2.468 85 Y HA 0.466 5.016 4.550 0.000 0.000 0.342 85 Y C 0.416 176.472 175.900 0.260 0.000 1.021 85 Y CA -0.794 57.456 58.100 0.250 0.000 1.079 85 Y CB 1.561 40.169 38.460 0.246 0.000 1.226 85 Y HN 0.645 nan 8.280 nan 0.000 0.460 86 E N 3.640 124.027 120.200 0.312 0.000 2.338 86 E HA 0.389 4.739 4.350 0.000 0.000 0.272 86 E C -1.129 175.577 176.600 0.177 0.000 1.029 86 E CA -0.222 56.291 56.400 0.189 0.000 0.872 86 E CB 0.611 30.290 29.700 -0.034 0.000 1.015 86 E HN 0.725 nan 8.360 nan 0.000 0.417 87 M N 3.220 122.913 119.600 0.154 0.000 2.296 87 M HA 0.182 4.662 4.480 0.000 0.000 0.268 87 M C -1.363 174.994 176.300 0.095 0.000 1.048 87 M CA -0.268 55.097 55.300 0.109 0.000 0.966 87 M CB 1.790 34.459 32.600 0.114 0.000 1.912 87 M HN 0.400 nan 8.290 nan 0.000 0.484 88 S N 3.356 119.094 115.700 0.063 0.000 2.573 88 S HA 0.475 4.945 4.470 0.000 0.000 0.277 88 S C -0.519 174.122 174.600 0.068 0.000 1.346 88 S CA -0.108 58.128 58.200 0.059 0.000 1.034 88 S CB 0.271 63.493 63.200 0.036 0.000 0.879 88 S HN 0.794 nan 8.310 nan 0.000 0.528 89 N N 0.226 118.972 118.700 0.077 0.000 2.961 89 N HA 0.332 5.072 4.740 0.000 0.000 0.245 89 N C -0.524 175.042 175.510 0.093 0.000 1.404 89 N CA -0.849 52.259 53.050 0.096 0.000 0.880 89 N CB 0.523 39.077 38.487 0.112 0.000 1.461 89 N HN 0.285 nan 8.380 nan 0.000 0.510 90 N N -0.789 117.990 118.700 0.132 0.000 2.482 90 N HA 0.092 4.832 4.740 0.000 0.000 0.179 90 N C -0.839 174.650 175.510 -0.034 0.000 1.039 90 N CA 0.784 53.868 53.050 0.056 0.000 0.884 90 N CB 0.069 38.653 38.487 0.161 0.000 1.113 90 N HN 0.679 nan 8.380 nan 0.000 0.440 91 D N -1.357 119.156 120.400 0.189 0.000 2.759 91 D HA 0.477 5.117 4.640 0.000 0.000 0.321 91 D C -1.429 175.067 176.300 0.326 0.000 1.267 91 D CA -0.596 53.588 54.000 0.307 0.000 0.933 91 D CB 1.359 42.485 40.800 0.544 0.000 1.431 91 D HN -0.055 nan 8.370 nan 0.000 0.504 92 A N 0.778 123.682 122.820 0.139 0.000 3.213 92 A HA 0.408 4.728 4.320 0.000 0.000 0.308 92 A C -1.164 176.306 177.584 -0.190 0.000 1.177 92 A CA -0.539 51.460 52.037 -0.063 0.000 1.010 92 A CB -0.642 18.200 19.000 -0.263 0.000 1.092 92 A HN 0.333 nan 8.150 nan 0.000 0.583 93 W N 0.101 121.653 121.300 0.420 0.000 2.165 93 W HA 0.369 5.029 4.660 0.000 0.000 0.288 93 W C 0.787 177.448 176.519 0.236 0.000 0.900 93 W CA -0.457 57.133 57.345 0.408 0.000 1.914 93 W CB 0.977 30.825 29.460 0.646 0.000 2.091 93 W HN 0.127 nan 8.180 nan 0.000 0.399 94 V N 2.055 122.145 119.914 0.293 0.000 3.141 94 V HA -0.202 3.918 4.120 0.000 0.000 0.265 94 V C 2.481 178.655 176.094 0.133 0.000 1.126 94 V CA 1.697 64.095 62.300 0.163 0.000 1.141 94 V CB -0.115 31.808 31.823 0.167 0.000 0.743 94 V HN 0.390 nan 8.190 nan 0.000 0.492 95 R N 0.802 121.408 120.500 0.175 0.000 2.120 95 R HA -0.117 4.223 4.340 0.000 0.000 0.234 95 R C 1.569 177.929 176.300 0.100 0.000 1.123 95 R CA 2.311 58.457 56.100 0.078 0.000 0.975 95 R CB -0.460 29.868 30.300 0.048 0.000 0.866 95 R HN 0.522 nan 8.270 nan 0.000 0.446 96 D N -1.623 118.902 120.400 0.208 0.000 2.324 96 D HA 0.011 4.651 4.640 0.000 0.000 0.212 96 D C 1.434 177.689 176.300 -0.076 0.000 0.984 96 D CA 1.191 55.312 54.000 0.202 0.000 0.885 96 D CB 0.068 41.216 40.800 0.580 0.000 0.996 96 D HN 0.476 nan 8.370 nan 0.000 0.505 97 C N -0.253 118.837 119.300 -0.351 0.000 2.926 97 C HA 0.633 5.093 4.460 0.000 0.000 0.272 97 C C 1.438 176.288 174.990 -0.234 0.000 1.249 97 C CA -0.508 58.136 59.018 -0.624 0.000 1.691 97 C CB -0.584 26.464 27.740 -1.153 0.000 1.983 97 C HN 0.046 nan 8.230 nan 0.000 0.615 98 G N 2.135 110.869 108.800 -0.111 0.000 2.651 98 G HA2 0.505 4.466 3.960 0.000 0.000 0.260 98 G HA3 0.505 4.466 3.960 0.000 0.000 0.260 98 G C -2.527 172.291 174.900 -0.137 0.000 1.216 98 G CA -0.575 44.454 45.100 -0.118 0.000 0.913 98 G HN 0.389 nan 8.290 nan 0.000 0.535 99 P HA 0.247 nan 4.420 nan 0.000 0.277 99 P C -0.641 176.427 177.300 -0.387 0.000 1.240 99 P CA -0.371 62.454 63.100 -0.459 0.000 0.798 99 P CB 1.423 32.626 31.700 -0.829 0.000 0.979 100 S N 2.044 117.601 115.700 -0.239 0.000 2.420 100 S HA 0.401 4.871 4.470 0.000 0.000 0.313 100 S C -0.169 174.374 174.600 -0.094 0.000 1.079 100 S CA -0.297 57.922 58.200 0.031 0.000 1.104 100 S CB -0.594 62.900 63.200 0.490 0.000 0.969 100 S HN 0.231 nan 8.310 nan 0.000 0.471 101 F N 2.635 122.655 119.950 0.117 0.000 2.399 101 F HA 0.446 4.973 4.527 0.000 0.000 0.342 101 F C 0.691 176.570 175.800 0.132 0.000 1.106 101 F CA -0.496 57.563 58.000 0.099 0.000 1.196 101 F CB 0.880 39.944 39.000 0.106 0.000 1.163 101 F HN 0.315 nan 8.300 nan 0.000 0.547 102 V N 2.547 122.672 119.914 0.351 0.000 2.823 102 V HA 0.796 4.916 4.120 0.000 0.000 0.312 102 V C -0.637 175.726 176.094 0.450 0.000 1.072 102 V CA -1.068 61.425 62.300 0.322 0.000 0.937 102 V CB 1.788 33.762 31.823 0.250 0.000 1.013 102 V HN 0.723 nan 8.190 nan 0.000 0.430 103 I N 1.050 121.845 120.570 0.375 0.000 2.892 103 I HA 0.811 4.981 4.170 0.000 0.000 0.306 103 I C -0.642 175.474 176.117 -0.003 0.000 1.078 103 I CA -0.711 60.764 61.300 0.292 0.000 1.032 103 I CB 2.423 40.506 38.000 0.138 0.000 1.229 103 I HN 0.882 nan 8.210 nan 0.000 0.435 104 N N 1.417 119.897 118.700 -0.367 0.000 2.813 104 N HA 0.306 5.046 4.740 0.000 0.000 0.320 104 N C -0.573 174.777 175.510 -0.267 0.000 1.315 104 N CA -0.614 52.106 53.050 -0.550 0.000 0.871 104 N CB 0.388 38.214 38.487 -1.103 0.000 1.241 104 N HN 0.765 nan 8.380 nan 0.000 0.602 105 D N -2.892 117.336 120.400 -0.287 0.000 2.460 105 D HA 0.114 4.754 4.640 0.000 0.000 0.229 105 D C -0.071 175.961 176.300 -0.446 0.000 1.170 105 D CA -0.012 53.796 54.000 -0.319 0.000 0.827 105 D CB -0.410 40.203 40.800 -0.311 0.000 0.973 105 D HN 0.502 nan 8.370 nan 0.000 0.496 106 H N -0.227 118.770 119.070 -0.121 0.000 2.662 106 H HA 0.335 4.891 4.556 0.000 0.000 0.268 106 H C 1.298 176.604 175.328 -0.036 0.000 1.152 106 H CA 0.111 56.118 56.048 -0.069 0.000 1.072 106 H CB 1.083 30.804 29.762 -0.067 0.000 1.660 106 H HN 0.336 nan 8.280 nan 0.000 0.584 107 G N 1.734 110.557 108.800 0.038 0.000 2.136 107 G HA2 -0.253 3.707 3.960 0.000 0.000 0.242 107 G HA3 -0.253 3.707 3.960 0.000 0.000 0.242 107 G C -0.037 174.913 174.900 0.083 0.000 0.989 107 G CA 0.124 45.253 45.100 0.048 0.000 0.682 107 G HN 0.445 nan 8.290 nan 0.000 0.522 108 E N -0.900 119.366 120.200 0.109 0.000 2.232 108 E HA 0.796 5.147 4.350 0.000 0.000 0.264 108 E C -0.242 176.556 176.600 0.330 0.000 0.973 108 E CA -0.861 55.671 56.400 0.219 0.000 0.849 108 E CB 2.388 32.275 29.700 0.312 0.000 1.198 108 E HN 0.342 nan 8.360 nan 0.000 0.407 109 I N 0.564 121.360 120.570 0.378 0.000 2.656 109 I HA 0.423 4.593 4.170 0.000 0.000 0.292 109 I C -1.366 174.922 176.117 0.285 0.000 1.144 109 I CA -0.463 61.057 61.300 0.368 0.000 1.038 109 I CB 1.355 39.470 38.000 0.192 0.000 1.244 109 I HN 0.456 nan 8.210 nan 0.000 0.420 110 R N 3.685 124.322 120.500 0.229 0.000 2.867 110 R HA 0.725 5.065 4.340 0.000 0.000 0.268 110 R C -0.725 175.674 176.300 0.165 0.000 1.014 110 R CA -1.023 55.099 56.100 0.038 0.000 0.946 110 R CB 2.089 32.196 30.300 -0.322 0.000 1.208 110 R HN 0.726 nan 8.270 nan 0.000 0.477 111 G N 0.276 109.093 108.800 0.028 0.000 2.420 111 G HA2 0.498 4.459 3.960 0.000 0.000 0.331 111 G HA3 0.498 4.459 3.960 0.000 0.000 0.331 111 G C -1.043 173.767 174.900 -0.150 0.000 1.168 111 G CA -0.407 44.593 45.100 -0.167 0.000 0.936 111 G HN 0.247 nan 8.290 nan 0.000 0.479 112 V N 2.100 121.828 119.914 -0.309 0.000 2.370 112 V HA 0.263 4.383 4.120 0.000 0.000 0.279 112 V C -0.656 175.015 176.094 -0.705 0.000 1.029 112 V CA -0.657 61.334 62.300 -0.516 0.000 0.870 112 V CB 1.521 32.840 31.823 -0.840 0.000 0.984 112 V HN 0.741 nan 8.190 nan 0.000 0.451 113 D N 5.117 125.206 120.400 -0.518 0.000 2.473 113 D HA 0.265 4.905 4.640 0.000 0.000 0.226 113 D C -0.466 175.666 176.300 -0.279 0.000 1.089 113 D CA -0.404 53.386 54.000 -0.350 0.000 0.883 113 D CB 0.510 41.191 40.800 -0.198 0.000 1.029 113 D HN 0.401 nan 8.370 nan 0.000 0.517 114 W N 1.813 123.089 121.300 -0.041 0.000 2.183 114 W HA 0.290 4.950 4.660 0.000 0.000 0.348 114 W C 1.058 177.558 176.519 -0.031 0.000 1.257 114 W CA -0.791 56.529 57.345 -0.042 0.000 1.324 114 W CB 0.419 29.856 29.460 -0.038 0.000 1.144 114 W HN 0.088 nan 8.180 nan 0.000 0.622 115 T N 2.744 117.419 114.554 0.202 0.000 2.834 115 T HA 0.121 4.471 4.350 0.000 0.000 0.298 115 T C -0.928 173.813 174.700 0.068 0.000 0.966 115 T CA -0.138 62.026 62.100 0.108 0.000 1.141 115 T CB -0.157 68.742 68.868 0.051 0.000 0.905 115 T HN 0.179 nan 8.240 nan 0.000 0.535 116 F N 4.495 124.394 119.950 -0.084 0.000 2.421 116 F HA 0.477 5.004 4.527 0.000 0.000 0.337 116 F C 0.695 176.213 175.800 -0.471 0.000 1.105 116 F CA -1.285 56.560 58.000 -0.259 0.000 1.049 116 F CB 1.044 39.933 39.000 -0.185 0.000 1.139 116 F HN 0.568 nan 8.300 nan 0.000 0.479 117 N N 3.970 121.692 118.700 -1.631 0.000 2.387 117 N HA 0.193 4.933 4.740 0.000 0.000 0.259 117 N C -0.254 173.817 175.510 -2.399 0.000 1.369 117 N CA 0.244 52.006 53.050 -2.147 0.000 0.867 117 N CB 0.189 37.939 38.487 -1.229 0.000 1.341 117 N HN 0.921 nan 8.380 nan 0.000 0.495 118 A N 0.265 121.486 122.820 -2.666 0.000 2.791 118 A HA -0.167 4.153 4.320 0.000 0.000 0.292 118 A C 0.441 177.518 177.584 -0.844 0.000 1.487 118 A CA 0.568 51.584 52.037 -1.700 0.000 0.760 118 A CB -2.673 15.724 19.000 -1.006 0.000 1.031 118 A HN 0.607 nan 8.150 nan 0.000 0.503 119 W N -3.266 117.513 121.300 -0.869 0.000 5.324 119 W HA -0.115 4.545 4.660 0.000 0.000 0.404 119 W C 1.185 177.426 176.519 -0.464 0.000 1.566 119 W CA 0.959 57.984 57.345 -0.533 0.000 0.927 119 W CB -2.113 27.085 29.460 -0.436 0.000 2.757 119 W HN 2.435 nan 8.180 nan 0.000 1.382 120 G N -1.907 106.654 108.800 -0.399 0.000 2.273 120 G HA2 0.269 4.229 3.960 0.000 0.000 0.162 120 G HA3 0.269 4.229 3.960 0.000 0.000 0.162 120 G C 0.962 175.669 174.900 -0.321 0.000 1.006 120 G CA 0.551 45.480 45.100 -0.285 0.000 0.704 120 G HN 1.553 nan 8.290 nan 0.000 0.487 121 G N 0.273 108.724 108.800 -0.582 0.000 2.596 121 G HA2 -0.278 3.682 3.960 0.000 0.000 0.295 121 G HA3 -0.278 3.682 3.960 0.000 0.000 0.295 121 G C 1.074 175.960 174.900 -0.024 0.000 1.240 121 G CA 0.674 45.453 45.100 -0.534 0.000 0.985 121 G HN 1.170 nan 8.290 nan 0.000 0.555 122 L N 0.890 122.198 121.223 0.141 0.000 2.599 122 L HA 0.122 4.462 4.340 0.000 0.000 0.230 122 L C 2.722 179.597 176.870 0.007 0.000 1.141 122 L CA 0.165 55.060 54.840 0.092 0.000 0.877 122 L CB -0.154 41.939 42.059 0.057 0.000 1.009 122 L HN 0.349 nan 8.230 nan 0.000 0.447 123 V N 0.498 120.399 119.914 -0.022 0.000 2.300 123 V HA -0.118 4.002 4.120 0.000 0.000 0.241 123 V C 1.059 177.129 176.094 -0.039 0.000 1.034 123 V CA 1.980 64.259 62.300 -0.035 0.000 1.021 123 V CB -0.115 31.680 31.823 -0.047 0.000 0.662 123 V HN 0.647 nan 8.190 nan 0.000 0.458 124 D N -1.272 119.091 120.400 -0.061 0.000 2.740 124 D HA 0.192 4.832 4.640 0.000 0.000 0.305 124 D C 0.526 176.779 176.300 -0.078 0.000 1.583 124 D CA 0.263 54.228 54.000 -0.058 0.000 0.790 124 D CB -0.554 40.212 40.800 -0.056 0.000 1.187 124 D HN 0.266 nan 8.370 nan 0.000 0.447 125 G N 0.222 108.962 108.800 -0.100 0.000 2.667 125 G HA2 0.319 4.279 3.960 0.000 0.000 0.250 125 G HA3 0.319 4.279 3.960 0.000 0.000 0.250 125 G C 0.483 175.346 174.900 -0.061 0.000 1.212 125 G CA -0.468 44.547 45.100 -0.143 0.000 0.874 125 G HN 0.118 nan 8.290 nan 0.000 0.561 126 L N -0.514 120.652 121.223 -0.095 0.000 2.554 126 L HA 0.323 4.663 4.340 0.000 0.000 0.225 126 L C 0.155 177.100 176.870 0.124 0.000 1.104 126 L CA 0.270 55.087 54.840 -0.038 0.000 0.866 126 L CB -1.591 40.418 42.059 -0.082 0.000 1.047 126 L HN 0.679 nan 8.230 nan 0.000 0.468 127 Y N -4.166 116.298 120.300 0.273 0.000 2.741 127 Y HA 0.558 5.108 4.550 0.000 0.000 0.339 127 Y C -1.490 174.700 175.900 0.483 0.000 1.226 127 Y CA -2.671 55.607 58.100 0.297 0.000 1.072 127 Y CB 0.863 39.478 38.460 0.257 0.000 1.331 127 Y HN -0.178 nan 8.280 nan 0.000 0.453 128 F N 3.335 123.569 119.950 0.474 0.000 2.588 128 F HA 0.847 5.375 4.527 0.000 0.000 0.314 128 F C -2.917 172.978 175.800 0.159 0.000 1.134 128 F CA -1.822 56.356 58.000 0.296 0.000 0.961 128 F CB 1.853 40.940 39.000 0.144 0.000 1.239 128 F HN 0.607 nan 8.300 nan 0.000 0.448 129 P HA 0.419 nan 4.420 nan 0.000 0.287 129 P C -1.151 176.092 177.300 -0.095 0.000 1.296 129 P CA -0.258 62.233 63.100 -1.016 0.000 0.811 129 P CB 1.191 32.178 31.700 -1.189 0.000 1.211 130 W N -1.127 120.175 121.300 0.004 0.000 2.190 130 W HA 0.245 4.905 4.660 0.000 0.000 0.337 130 W C 0.692 177.298 176.519 0.145 0.000 0.911 130 W CA -0.191 57.289 57.345 0.224 0.000 1.925 130 W CB -0.884 28.704 29.460 0.212 0.000 1.134 130 W HN 0.177 nan 8.180 nan 0.000 0.536 131 D N 0.688 121.022 120.400 -0.109 0.000 2.144 131 D HA -0.250 4.390 4.640 0.000 0.000 0.199 131 D C 1.445 177.779 176.300 0.057 0.000 0.984 131 D CA 1.494 55.461 54.000 -0.055 0.000 0.834 131 D CB -0.355 40.342 40.800 -0.171 0.000 0.955 131 D HN 0.219 nan 8.370 nan 0.000 0.465 132 Q N 0.647 120.487 119.800 0.067 0.000 2.096 132 Q HA -0.069 4.271 4.340 0.000 0.000 0.197 132 Q C 1.832 177.894 176.000 0.103 0.000 0.964 132 Q CA 0.930 56.774 55.803 0.069 0.000 0.838 132 Q CB -0.440 28.328 28.738 0.050 0.000 0.906 132 Q HN 0.393 nan 8.270 nan 0.000 0.444 133 D N 1.260 121.769 120.400 0.182 0.000 2.149 133 D HA -0.184 4.456 4.640 0.000 0.000 0.194 133 D C 1.366 177.703 176.300 0.061 0.000 1.001 133 D CA 1.463 55.536 54.000 0.122 0.000 0.849 133 D CB -0.218 40.726 40.800 0.239 0.000 0.939 133 D HN 0.247 nan 8.370 nan 0.000 0.449 134 D N -0.518 120.017 120.400 0.224 0.000 2.348 134 D HA -0.024 4.616 4.640 0.000 0.000 0.216 134 D C 1.769 178.117 176.300 0.080 0.000 0.970 134 D CA 0.236 54.363 54.000 0.211 0.000 0.889 134 D CB 0.006 41.009 40.800 0.338 0.000 0.912 134 D HN 0.185 nan 8.370 nan 0.000 0.524 135 L N -0.863 120.386 121.223 0.043 0.000 2.585 135 L HA 0.081 4.421 4.340 0.000 0.000 0.226 135 L C 2.083 178.925 176.870 -0.047 0.000 1.113 135 L CA -0.103 54.735 54.840 -0.004 0.000 0.876 135 L CB 0.335 42.394 42.059 0.000 0.000 1.072 135 L HN -0.068 nan 8.230 nan 0.000 0.468 136 V N 0.665 120.545 119.914 -0.057 0.000 2.332 136 V HA -0.327 3.794 4.120 0.000 0.000 0.248 136 V C 2.802 178.796 176.094 -0.166 0.000 1.055 136 V CA 2.033 64.273 62.300 -0.099 0.000 1.038 136 V CB -0.755 31.014 31.823 -0.089 0.000 0.651 136 V HN 0.519 nan 8.190 nan 0.000 0.450 137 A N -0.772 121.949 122.820 -0.166 0.000 1.902 137 A HA -0.320 4.001 4.320 0.000 0.000 0.217 137 A C 2.269 179.717 177.584 -0.226 0.000 1.181 137 A CA 2.185 54.084 52.037 -0.229 0.000 0.623 137 A CB -0.557 18.323 19.000 -0.200 0.000 0.818 137 A HN 0.607 nan 8.150 nan 0.000 0.443 138 Q N -0.311 119.395 119.800 -0.158 0.000 2.119 138 Q HA -0.179 4.162 4.340 0.000 0.000 0.201 138 Q C 1.931 177.849 176.000 -0.137 0.000 0.972 138 Q CA 1.743 57.465 55.803 -0.135 0.000 0.847 138 Q CB -0.100 28.582 28.738 -0.093 0.000 0.903 138 Q HN 0.689 nan 8.270 nan 0.000 0.433 139 K N 0.121 120.436 120.400 -0.140 0.000 2.057 139 K HA -0.083 4.237 4.320 0.000 0.000 0.206 139 K C 2.066 178.532 176.600 -0.222 0.000 1.050 139 K CA 1.305 57.508 56.287 -0.140 0.000 0.935 139 K CB -0.048 32.388 32.500 -0.107 0.000 0.715 139 K HN 0.265 nan 8.250 nan 0.000 0.439 140 I N 0.862 121.228 120.570 -0.339 0.000 2.226 140 I HA -0.349 3.821 4.170 0.000 0.000 0.245 140 I C 2.367 178.293 176.117 -0.318 0.000 1.100 140 I CA 0.915 61.870 61.300 -0.575 0.000 1.374 140 I CB -0.395 37.087 38.000 -0.864 0.000 1.057 140 I HN 0.262 nan 8.210 nan 0.000 0.413 141 C N 0.542 119.725 119.300 -0.196 0.000 2.413 141 C HA -0.140 4.320 4.460 0.000 0.000 0.276 141 C C 2.745 177.729 174.990 -0.009 0.000 1.248 141 C CA 0.659 59.651 59.018 -0.042 0.000 1.742 141 C CB -0.968 26.721 27.740 -0.085 0.000 2.017 141 C HN 0.484 nan 8.230 nan 0.000 0.481 142 E N 0.748 120.915 120.200 -0.054 0.000 2.038 142 E HA -0.164 4.187 4.350 0.000 0.000 0.195 142 E C 1.978 178.620 176.600 0.070 0.000 1.000 142 E CA 1.263 57.652 56.400 -0.018 0.000 0.803 142 E CB -0.473 29.200 29.700 -0.046 0.000 0.750 142 E HN 0.656 nan 8.360 nan 0.000 0.448 143 I N 1.489 122.070 120.570 0.018 0.000 2.194 143 I HA -0.258 3.912 4.170 0.000 0.000 0.246 143 I C 1.970 178.207 176.117 0.200 0.000 1.093 143 I CA 1.246 62.598 61.300 0.087 0.000 1.355 143 I CB -0.168 37.774 38.000 -0.098 0.000 1.046 143 I HN -0.005 nan 8.210 nan 0.000 0.413 144 E N -0.456 119.841 120.200 0.160 0.000 2.502 144 E HA -0.094 4.257 4.350 0.000 0.000 0.194 144 E C -0.089 176.642 176.600 0.218 0.000 1.062 144 E CA 0.204 56.705 56.400 0.168 0.000 0.867 144 E CB -0.231 29.565 29.700 0.160 0.000 0.888 144 E HN 0.454 nan 8.360 nan 0.000 0.510 145 H N -1.390 117.707 119.070 0.045 0.000 2.791 145 H HA -0.151 4.405 4.556 0.000 0.000 0.302 145 H C -0.085 175.261 175.328 0.030 0.000 1.198 145 H CA 0.666 56.732 56.048 0.030 0.000 1.145 145 H CB -2.406 27.377 29.762 0.035 0.000 1.385 145 H HN 0.086 nan 8.280 nan 0.000 0.409 146 V N -0.680 119.318 119.914 0.142 0.000 2.435 146 V HA 0.493 4.614 4.120 0.000 0.000 0.290 146 V C 0.340 176.442 176.094 0.012 0.000 1.030 146 V CA -0.895 61.466 62.300 0.102 0.000 0.881 146 V CB 1.916 33.851 31.823 0.186 0.000 0.983 146 V HN 0.152 nan 8.190 nan 0.000 0.445 147 D N 4.127 124.501 120.400 -0.043 0.000 2.339 147 D HA 0.525 5.165 4.640 0.000 0.000 0.245 147 D C 0.164 176.344 176.300 -0.201 0.000 1.115 147 D CA 0.405 54.321 54.000 -0.141 0.000 0.917 147 D CB 1.643 42.328 40.800 -0.191 0.000 1.192 147 D HN 1.001 nan 8.370 nan 0.000 0.428 148 S N 0.061 115.607 115.700 -0.257 0.000 2.569 148 S HA 0.553 5.023 4.470 0.000 0.000 0.280 148 S C -1.219 173.189 174.600 -0.320 0.000 1.111 148 S CA -0.955 57.098 58.200 -0.245 0.000 0.887 148 S CB 0.813 63.910 63.200 -0.172 0.000 1.095 148 S HN 0.274 nan 8.310 nan 0.000 0.476 149 Y N 0.680 120.885 120.300 -0.160 0.000 2.326 149 Y HA 0.664 5.214 4.550 0.000 0.000 0.337 149 Y C 0.548 176.361 175.900 -0.146 0.000 1.023 149 Y CA -0.678 57.369 58.100 -0.089 0.000 1.143 149 Y CB 1.074 39.553 38.460 0.031 0.000 1.183 149 Y HN 0.728 nan 8.280 nan 0.000 0.485 150 R N 1.582 122.101 120.500 0.033 0.000 2.265 150 R HA 0.333 4.673 4.340 0.000 0.000 0.319 150 R C -0.487 175.798 176.300 -0.025 0.000 1.006 150 R CA -0.581 55.501 56.100 -0.031 0.000 0.880 150 R CB 0.553 30.843 30.300 -0.017 0.000 1.077 150 R HN 0.713 nan 8.270 nan 0.000 0.454 151 T N 1.472 115.972 114.554 -0.090 0.000 3.364 151 T HA 0.231 4.581 4.350 0.000 0.000 0.323 151 T C -0.449 174.301 174.700 0.082 0.000 1.323 151 T CA -0.927 61.129 62.100 -0.072 0.000 1.073 151 T CB -0.210 68.611 68.868 -0.079 0.000 1.150 151 T HN 0.449 nan 8.240 nan 0.000 0.727 152 D N 3.650 124.095 120.400 0.074 0.000 2.493 152 D HA 0.055 4.695 4.640 0.000 0.000 0.240 152 D C 0.750 177.123 176.300 0.122 0.000 1.142 152 D CA 0.729 54.782 54.000 0.087 0.000 0.872 152 D CB 0.325 41.169 40.800 0.072 0.000 1.173 152 D HN 0.594 nan 8.370 nan 0.000 0.467 153 D N 0.721 121.190 120.400 0.115 0.000 2.983 153 D HA -0.280 4.360 4.640 0.000 0.000 0.225 153 D C -0.231 176.184 176.300 0.191 0.000 1.174 153 D CA 0.761 54.833 54.000 0.121 0.000 0.831 153 D CB -1.565 39.296 40.800 0.103 0.000 1.104 153 D HN 0.410 nan 8.370 nan 0.000 0.421 154 F N 0.640 120.603 119.950 0.022 0.000 2.553 154 F HA 0.417 4.945 4.527 0.000 0.000 0.335 154 F C -0.490 175.326 175.800 0.028 0.000 1.148 154 F CA -0.851 57.160 58.000 0.018 0.000 0.963 154 F CB 1.251 40.260 39.000 0.016 0.000 1.217 154 F HN -0.273 nan 8.300 nan 0.000 0.441 155 V N 7.202 126.760 119.914 -0.593 0.000 2.465 155 V HA 0.537 4.657 4.120 0.000 0.000 0.279 155 V C -0.614 174.978 176.094 -0.836 0.000 1.045 155 V CA -0.357 61.624 62.300 -0.532 0.000 0.938 155 V CB 1.223 32.809 31.823 -0.396 0.000 0.986 155 V HN 0.678 nan 8.190 nan 0.000 0.467 156 L N 4.831 125.716 121.223 -0.564 0.000 2.582 156 L HA 0.667 5.008 4.340 0.000 0.000 0.257 156 L C -1.151 175.481 176.870 -0.396 0.000 0.974 156 L CA -0.263 54.193 54.840 -0.641 0.000 0.851 156 L CB 2.691 44.097 42.059 -1.089 0.000 1.424 156 L HN 0.668 nan 8.230 nan 0.000 0.412 157 E N 0.885 120.899 120.200 -0.310 0.000 2.238 157 E HA 0.563 4.914 4.350 0.000 0.000 0.267 157 E C 0.647 177.083 176.600 -0.273 0.000 0.887 157 E CA -0.017 56.306 56.400 -0.128 0.000 0.769 157 E CB 1.708 31.471 29.700 0.105 0.000 1.187 157 E HN 0.689 nan 8.360 nan 0.000 0.416 158 G N 1.870 110.567 108.800 -0.172 0.000 2.475 158 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 158 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 158 G C 1.232 175.659 174.900 -0.788 0.000 1.125 158 G CA 0.761 45.590 45.100 -0.452 0.000 0.755 158 G HN 0.628 nan 8.290 nan 0.000 0.565 159 G N 0.343 108.858 108.800 -0.475 0.000 2.679 159 G HA2 0.023 3.983 3.960 0.000 0.000 0.212 159 G HA3 0.023 3.983 3.960 0.000 0.000 0.212 159 G C 1.890 176.215 174.900 -0.958 0.000 1.137 159 G CA 1.341 46.136 45.100 -0.509 0.000 0.787 159 G HN 0.689 nan 8.290 nan 0.000 0.534 160 S N -0.318 114.748 115.700 -1.057 0.000 2.558 160 S HA 0.406 4.876 4.470 0.000 0.000 0.217 160 S C 0.385 174.804 174.600 -0.302 0.000 0.975 160 S CA -0.477 57.288 58.200 -0.725 0.000 0.912 160 S CB -0.302 62.647 63.200 -0.418 0.000 0.776 160 S HN 0.469 nan 8.310 nan 0.000 0.526 161 F N -0.805 118.934 119.950 -0.352 0.000 2.626 161 F HA 0.781 5.309 4.527 0.000 0.000 0.311 161 F C -0.818 174.859 175.800 -0.205 0.000 1.088 161 F CA -1.360 56.505 58.000 -0.225 0.000 0.949 161 F CB 0.771 39.657 39.000 -0.189 0.000 1.322 161 F HN -0.103 nan 8.300 nan 0.000 0.461 162 H N 0.919 120.154 119.070 0.275 0.000 2.717 162 H HA 0.714 5.271 4.556 0.000 0.000 0.366 162 H C -1.071 174.571 175.328 0.524 0.000 1.132 162 H CA -0.717 55.521 56.048 0.317 0.000 1.180 162 H CB 2.386 32.263 29.762 0.192 0.000 1.678 162 H HN 0.810 nan 8.280 nan 0.000 0.537 163 V N 0.150 120.423 119.914 0.597 0.000 2.919 163 V HA 0.361 4.481 4.120 0.000 0.000 0.316 163 V C 0.557 176.591 176.094 -0.100 0.000 1.077 163 V CA -0.856 61.597 62.300 0.255 0.000 0.977 163 V CB 2.210 34.148 31.823 0.192 0.000 1.039 163 V HN 0.808 nan 8.190 nan 0.000 0.441 164 D N 0.349 120.416 120.400 -0.554 0.000 2.369 164 D HA 0.228 4.868 4.640 0.000 0.000 0.211 164 D C 1.391 177.623 176.300 -0.113 0.000 1.077 164 D CA 0.652 54.329 54.000 -0.538 0.000 0.842 164 D CB 0.467 40.670 40.800 -0.994 0.000 0.947 164 D HN 1.664 nan 8.370 nan 0.000 0.509 165 G N 0.575 109.303 108.800 -0.119 0.000 2.184 165 G HA2 -0.334 3.626 3.960 0.000 0.000 0.264 165 G HA3 -0.334 3.626 3.960 0.000 0.000 0.264 165 G C 0.566 175.448 174.900 -0.030 0.000 0.975 165 G CA 0.401 45.466 45.100 -0.058 0.000 0.642 165 G HN 0.475 nan 8.290 nan 0.000 0.536 166 Q N -1.085 118.681 119.800 -0.056 0.000 2.106 166 Q HA 0.459 4.799 4.340 0.000 0.000 0.273 166 Q C 1.298 177.270 176.000 -0.047 0.000 0.853 166 Q CA 0.284 56.064 55.803 -0.038 0.000 1.118 166 Q CB 1.037 29.760 28.738 -0.024 0.000 1.240 166 Q HN 1.406 nan 8.270 nan 0.000 0.445 167 G N 0.587 109.358 108.800 -0.049 0.000 2.159 167 G HA2 -0.199 3.761 3.960 0.000 0.000 0.227 167 G HA3 -0.199 3.761 3.960 0.000 0.000 0.227 167 G C 0.174 175.054 174.900 -0.033 0.000 0.986 167 G CA 0.114 45.193 45.100 -0.034 0.000 0.651 167 G HN 0.271 nan 8.290 nan 0.000 0.523 168 T N -0.161 114.357 114.554 -0.060 0.000 2.863 168 T HA 0.685 5.035 4.350 0.000 0.000 0.285 168 T C -0.653 174.059 174.700 0.020 0.000 1.009 168 T CA -0.126 61.964 62.100 -0.015 0.000 0.989 168 T CB 2.869 71.742 68.868 0.009 0.000 1.004 168 T HN 0.968 nan 8.240 nan 0.000 0.455 169 V N 3.401 123.360 119.914 0.075 0.000 2.735 169 V HA 0.807 4.927 4.120 0.000 0.000 0.310 169 V C -1.540 174.642 176.094 0.147 0.000 1.061 169 V CA -0.984 61.398 62.300 0.137 0.000 0.913 169 V CB 1.889 33.705 31.823 -0.012 0.000 1.005 169 V HN 0.761 nan 8.190 nan 0.000 0.428 170 L N 5.647 127.020 121.223 0.249 0.000 2.341 170 L HA 0.905 5.245 4.340 0.000 0.000 0.278 170 L C -0.217 176.661 176.870 0.012 0.000 1.005 170 L CA 0.785 55.677 54.840 0.087 0.000 0.818 170 L CB 1.872 43.952 42.059 0.034 0.000 1.259 170 L HN 0.915 nan 8.230 nan 0.000 0.418 171 T N 1.538 116.022 114.554 -0.117 0.000 2.671 171 T HA 0.725 5.075 4.350 0.000 0.000 0.300 171 T C -1.175 173.519 174.700 -0.009 0.000 1.238 171 T CA 0.176 62.205 62.100 -0.118 0.000 1.020 171 T CB 1.469 70.169 68.868 -0.281 0.000 1.503 171 T HN 0.801 nan 8.240 nan 0.000 0.497 172 T N -0.382 114.231 114.554 0.098 0.000 2.863 172 T HA 0.545 4.895 4.350 0.000 0.000 0.285 172 T C 0.711 175.660 174.700 0.415 0.000 1.009 172 T CA -0.661 61.576 62.100 0.229 0.000 0.989 172 T CB 1.763 70.708 68.868 0.129 0.000 1.004 172 T HN 0.639 nan 8.240 nan 0.000 0.455 173 E N 1.270 121.719 120.200 0.415 0.000 2.106 173 E HA -0.131 4.219 4.350 0.000 0.000 0.192 173 E C 1.903 178.575 176.600 0.121 0.000 0.984 173 E CA 0.897 57.428 56.400 0.218 0.000 0.806 173 E CB -0.135 29.569 29.700 0.006 0.000 0.750 173 E HN 0.759 nan 8.360 nan 0.000 0.458 174 M N 0.540 120.200 119.600 0.101 0.000 2.144 174 M HA -0.224 4.256 4.480 0.000 0.000 0.260 174 M C 2.386 178.722 176.300 0.061 0.000 1.067 174 M CA 1.522 56.855 55.300 0.054 0.000 1.095 174 M CB -0.167 32.457 32.600 0.040 0.000 1.365 174 M HN 0.314 nan 8.290 nan 0.000 0.406 175 C N 0.360 119.723 119.300 0.106 0.000 2.631 175 C HA 0.014 4.474 4.460 0.000 0.000 0.283 175 C C 2.518 177.567 174.990 0.098 0.000 1.295 175 C CA 0.407 59.488 59.018 0.104 0.000 1.697 175 C CB -1.031 26.807 27.740 0.163 0.000 2.128 175 C HN 0.648 nan 8.230 nan 0.000 0.503 176 L N 0.924 122.251 121.223 0.173 0.000 2.217 176 L HA -0.001 4.340 4.340 0.000 0.000 0.211 176 L C 1.932 178.881 176.870 0.131 0.000 1.107 176 L CA 1.116 56.062 54.840 0.177 0.000 0.783 176 L CB -0.526 41.744 42.059 0.352 0.000 0.919 176 L HN 0.434 nan 8.230 nan 0.000 0.442 177 L N -0.406 120.871 121.223 0.089 0.000 2.611 177 L HA 0.099 4.439 4.340 0.000 0.000 0.229 177 L C 1.264 178.128 176.870 -0.010 0.000 1.137 177 L CA -0.347 54.495 54.840 0.003 0.000 0.901 177 L CB -0.242 41.764 42.059 -0.088 0.000 1.098 177 L HN 0.209 nan 8.230 nan 0.000 0.456 178 S N -1.287 114.411 115.700 -0.003 0.000 2.603 178 S HA 0.019 4.489 4.470 0.000 0.000 0.268 178 S C 1.069 175.650 174.600 -0.031 0.000 1.317 178 S CA -0.521 57.667 58.200 -0.020 0.000 1.012 178 S CB 1.667 64.853 63.200 -0.023 0.000 0.926 178 S HN 0.311 nan 8.310 nan 0.000 0.539 179 E N 2.001 122.180 120.200 -0.034 0.000 2.160 179 E HA -0.117 4.234 4.350 0.000 0.000 0.195 179 E C 1.704 178.275 176.600 -0.049 0.000 0.991 179 E CA 1.160 57.539 56.400 -0.035 0.000 0.810 179 E CB -0.822 28.859 29.700 -0.031 0.000 0.742 179 E HN 0.934 nan 8.360 nan 0.000 0.466 180 G N -0.076 108.683 108.800 -0.067 0.000 2.920 180 G HA2 -0.074 3.886 3.960 0.000 0.000 0.208 180 G HA3 -0.074 3.886 3.960 0.000 0.000 0.208 180 G C 1.262 176.077 174.900 -0.141 0.000 1.159 180 G CA -0.231 44.809 45.100 -0.100 0.000 0.784 180 G HN -0.013 nan 8.290 nan 0.000 0.535 181 R N 0.452 120.881 120.500 -0.118 0.000 1.835 181 R HA 0.175 4.515 4.340 0.000 0.000 0.162 181 R C 0.005 176.232 176.300 -0.122 0.000 1.911 181 R CA 0.410 56.416 56.100 -0.158 0.000 1.491 181 R CB -0.770 29.446 30.300 -0.141 0.000 1.166 181 R HN 0.197 nan 8.270 nan 0.000 0.478 182 N N 1.672 120.336 118.700 -0.060 0.000 2.723 182 N HA 0.196 4.936 4.740 0.000 0.000 0.290 182 N C -2.213 173.314 175.510 0.028 0.000 1.882 182 N CA -0.712 52.341 53.050 0.005 0.000 0.851 182 N CB 1.687 40.224 38.487 0.084 0.000 1.234 182 N HN 0.096 nan 8.380 nan 0.000 0.491 183 P HA -0.152 nan 4.420 nan 0.000 0.226 183 P C 0.672 177.981 177.300 0.015 0.000 1.153 183 P CA 1.076 64.179 63.100 0.005 0.000 0.777 183 P CB 0.490 32.185 31.700 -0.007 0.000 0.794 184 Q N -0.561 119.256 119.800 0.028 0.000 2.432 184 Q HA 0.141 4.482 4.340 0.000 0.000 0.205 184 Q C 0.957 176.981 176.000 0.040 0.000 0.945 184 Q CA 0.364 56.185 55.803 0.031 0.000 0.924 184 Q CB 0.044 28.804 28.738 0.035 0.000 1.016 184 Q HN 0.405 nan 8.270 nan 0.000 0.503 185 L N 1.473 122.730 121.223 0.057 0.000 2.325 185 L HA 0.240 4.580 4.340 0.000 0.000 0.279 185 L C 0.690 177.589 176.870 0.047 0.000 1.054 185 L CA -0.631 54.249 54.840 0.067 0.000 0.804 185 L CB 1.405 43.535 42.059 0.119 0.000 1.200 185 L HN -0.022 nan 8.230 nan 0.000 0.436 186 S N 1.340 117.061 115.700 0.035 0.000 2.600 186 S HA 0.079 4.549 4.470 0.000 0.000 0.265 186 S C 0.928 175.544 174.600 0.027 0.000 1.325 186 S CA -0.514 57.695 58.200 0.015 0.000 1.002 186 S CB 1.231 64.436 63.200 0.009 0.000 0.921 186 S HN 0.749 nan 8.310 nan 0.000 0.554 187 K N 0.653 121.041 120.400 -0.020 0.000 2.103 187 K HA -0.192 4.128 4.320 0.000 0.000 0.207 187 K C 1.670 178.323 176.600 0.089 0.000 1.048 187 K CA 1.907 58.176 56.287 -0.029 0.000 0.930 187 K CB -0.304 32.073 32.500 -0.205 0.000 0.716 187 K HN 0.713 nan 8.250 nan 0.000 0.444 188 E N 0.303 120.536 120.200 0.054 0.000 2.077 188 E HA -0.139 4.211 4.350 0.000 0.000 0.193 188 E C 1.831 178.474 176.600 0.072 0.000 0.989 188 E CA 1.360 57.805 56.400 0.075 0.000 0.800 188 E CB -0.253 29.471 29.700 0.040 0.000 0.746 188 E HN 0.450 nan 8.360 nan 0.000 0.452 189 A N 0.536 123.389 122.820 0.055 0.000 1.902 189 A HA -0.169 4.151 4.320 0.000 0.000 0.217 189 A C 2.238 179.841 177.584 0.031 0.000 1.181 189 A CA 1.267 53.324 52.037 0.034 0.000 0.623 189 A CB -0.647 18.375 19.000 0.035 0.000 0.818 189 A HN 0.205 nan 8.150 nan 0.000 0.443 190 I N -0.455 120.184 120.570 0.114 0.000 2.252 190 I HA -0.253 3.917 4.170 0.000 0.000 0.245 190 I C 2.465 178.670 176.117 0.146 0.000 1.102 190 I CA 1.537 62.948 61.300 0.186 0.000 1.385 190 I CB -0.466 37.735 38.000 0.334 0.000 1.064 190 I HN 0.413 nan 8.210 nan 0.000 0.414 191 E N 0.274 120.601 120.200 0.211 0.000 2.097 191 E HA -0.337 4.013 4.350 0.000 0.000 0.196 191 E C 2.106 178.728 176.600 0.037 0.000 1.000 191 E CA 1.461 57.950 56.400 0.148 0.000 0.804 191 E CB -0.158 29.672 29.700 0.217 0.000 0.740 191 E HN 0.351 nan 8.360 nan 0.000 0.454 192 Q N 1.211 121.022 119.800 0.019 0.000 2.084 192 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 192 Q C 1.815 177.785 176.000 -0.050 0.000 0.978 192 Q CA 1.553 57.344 55.803 -0.019 0.000 0.844 192 Q CB 0.103 28.829 28.738 -0.020 0.000 0.898 192 Q HN -0.000 nan 8.270 nan 0.000 0.426 193 K N -0.028 120.295 120.400 -0.128 0.000 2.057 193 K HA -0.095 4.226 4.320 0.000 0.000 0.207 193 K C 2.154 178.762 176.600 0.013 0.000 1.049 193 K CA 1.161 57.331 56.287 -0.194 0.000 0.931 193 K CB -0.475 31.444 32.500 -0.969 0.000 0.714 193 K HN 0.320 nan 8.250 nan 0.000 0.440 194 L N 0.334 121.532 121.223 -0.042 0.000 2.046 194 L HA -0.229 4.111 4.340 0.000 0.000 0.208 194 L C 2.769 179.619 176.870 -0.034 0.000 1.077 194 L CA 1.035 55.840 54.840 -0.058 0.000 0.747 194 L CB -0.601 41.369 42.059 -0.147 0.000 0.896 194 L HN 0.164 nan 8.230 nan 0.000 0.432 195 C N -0.176 119.101 119.300 -0.038 0.000 2.432 195 C HA -0.156 4.304 4.460 0.000 0.000 0.277 195 C C 2.455 177.404 174.990 -0.068 0.000 1.249 195 C CA 0.638 59.629 59.018 -0.045 0.000 1.725 195 C CB -0.746 26.972 27.740 -0.036 0.000 2.028 195 C HN 0.544 nan 8.230 nan 0.000 0.477 196 D N -0.757 119.591 120.400 -0.088 0.000 2.144 196 D HA -0.077 4.563 4.640 0.000 0.000 0.200 196 D C 1.708 177.769 176.300 -0.398 0.000 0.978 196 D CA 1.453 55.306 54.000 -0.244 0.000 0.833 196 D CB -0.288 40.326 40.800 -0.309 0.000 0.961 196 D HN 0.583 nan 8.370 nan 0.000 0.470 197 Y N -0.505 119.730 120.300 -0.110 0.000 2.476 197 Y HA 0.064 4.614 4.550 0.000 0.000 0.283 197 Y C 1.769 177.617 175.900 -0.086 0.000 1.109 197 Y CA 0.145 58.157 58.100 -0.145 0.000 1.246 197 Y CB 0.370 38.806 38.460 -0.040 0.000 1.068 197 Y HN -0.093 nan 8.280 nan 0.000 0.552 198 L N -0.355 120.913 121.223 0.076 0.000 2.554 198 L HA 0.093 4.433 4.340 0.000 0.000 0.225 198 L C 0.272 177.143 176.870 0.002 0.000 1.104 198 L CA 0.407 55.269 54.840 0.036 0.000 0.866 198 L CB -1.441 40.590 42.059 -0.046 0.000 1.047 198 L HN 0.305 nan 8.230 nan 0.000 0.468 199 N N 0.193 118.871 118.700 -0.037 0.000 2.663 199 N HA -0.137 4.603 4.740 0.000 0.000 0.263 199 N C -0.511 174.983 175.510 -0.028 0.000 1.109 199 N CA 0.376 53.404 53.050 -0.037 0.000 0.701 199 N CB -0.391 38.087 38.487 -0.015 0.000 0.879 199 N HN 0.143 nan 8.380 nan 0.000 0.550 200 V N -1.787 118.106 119.914 -0.036 0.000 3.074 200 V HA 0.637 4.758 4.120 0.000 0.000 0.314 200 V C 0.622 176.699 176.094 -0.028 0.000 1.117 200 V CA -0.459 61.822 62.300 -0.032 0.000 1.014 200 V CB 2.070 33.870 31.823 -0.037 0.000 1.057 200 V HN 0.266 nan 8.190 nan 0.000 0.438 201 E N 0.432 120.621 120.200 -0.019 0.000 2.508 201 E HA 0.266 4.616 4.350 0.000 0.000 0.217 201 E C -0.045 176.556 176.600 0.002 0.000 0.896 201 E CA -0.156 56.239 56.400 -0.009 0.000 1.118 201 E CB 1.412 31.109 29.700 -0.005 0.000 1.133 201 E HN 0.689 nan 8.360 nan 0.000 0.526 202 K N 1.639 122.039 120.400 0.000 0.000 2.507 202 K HA 0.372 4.692 4.320 0.000 0.000 0.251 202 K C -1.474 175.119 176.600 -0.012 0.000 0.943 202 K CA -0.443 55.851 56.287 0.012 0.000 0.794 202 K CB 2.417 34.934 32.500 0.028 0.000 1.188 202 K HN -0.193 nan 8.250 nan 0.000 0.428 203 V N 6.040 125.933 119.914 -0.035 0.000 2.347 203 V HA 0.334 4.454 4.120 0.000 0.000 0.280 203 V C -0.224 175.763 176.094 -0.178 0.000 1.021 203 V CA -0.803 61.391 62.300 -0.177 0.000 0.847 203 V CB 1.116 32.772 31.823 -0.278 0.000 0.990 203 V HN 0.673 nan 8.190 nan 0.000 0.444 204 L N 4.867 125.994 121.223 -0.160 0.000 2.260 204 L HA 0.404 4.744 4.340 0.000 0.000 0.289 204 L C -0.805 175.987 176.870 -0.131 0.000 1.057 204 L CA -0.122 54.685 54.840 -0.054 0.000 0.811 204 L CB 0.836 42.914 42.059 0.031 0.000 1.184 204 L HN 0.626 nan 8.230 nan 0.000 0.429 205 W N 5.144 126.470 121.300 0.043 0.000 2.283 205 W HA 0.465 5.125 4.660 0.000 0.000 0.317 205 W C -0.092 176.440 176.519 0.021 0.000 1.042 205 W CA -0.407 56.958 57.345 0.033 0.000 1.348 205 W CB 0.753 30.229 29.460 0.026 0.000 1.216 205 W HN 0.313 nan 8.180 nan 0.000 0.404 206 L N 2.775 124.130 121.223 0.220 0.000 2.466 206 L HA 0.434 4.774 4.340 0.000 0.000 0.257 206 L C 1.348 178.331 176.870 0.188 0.000 1.189 206 L CA 0.041 54.974 54.840 0.154 0.000 0.813 206 L CB 0.218 42.328 42.059 0.084 0.000 1.118 206 L HN 0.658 nan 8.230 nan 0.000 0.471 207 G N -0.150 108.718 108.800 0.114 0.000 2.568 207 G HA2 0.010 3.970 3.960 0.000 0.000 0.212 207 G HA3 0.010 3.970 3.960 0.000 0.000 0.212 207 G C -0.204 174.740 174.900 0.073 0.000 1.821 207 G CA -0.136 45.016 45.100 0.086 0.000 0.904 207 G HN 0.562 nan 8.290 nan 0.000 0.566 208 D N 0.694 121.120 120.400 0.043 0.000 2.341 208 D HA 0.487 5.127 4.640 0.000 0.000 0.245 208 D C 0.741 177.054 176.300 0.021 0.000 1.106 208 D CA 0.174 54.192 54.000 0.029 0.000 0.905 208 D CB 1.437 42.248 40.800 0.018 0.000 1.202 208 D HN 0.278 nan 8.370 nan 0.000 0.426 209 G N -0.062 108.743 108.800 0.009 0.000 2.583 209 G HA2 0.447 4.407 3.960 0.000 0.000 0.280 209 G HA3 0.447 4.407 3.960 0.000 0.000 0.280 209 G C 0.870 175.738 174.900 -0.053 0.000 1.376 209 G CA -0.603 44.483 45.100 -0.023 0.000 1.043 209 G HN 0.564 nan 8.290 nan 0.000 0.538 210 I N -2.810 117.687 120.570 -0.123 0.000 4.082 210 I HA 0.329 4.500 4.170 0.000 0.000 0.337 210 I C -0.296 175.759 176.117 -0.104 0.000 1.352 210 I CA -0.135 61.069 61.300 -0.160 0.000 1.097 210 I CB 0.697 38.390 38.000 -0.512 0.000 1.048 210 I HN 0.213 nan 8.210 nan 0.000 0.393 211 D N 1.303 121.636 120.400 -0.111 0.000 2.607 211 D HA 0.239 4.879 4.640 0.000 0.000 0.318 211 D C -1.939 174.297 176.300 -0.107 0.000 1.212 211 D CA -1.828 52.108 54.000 -0.107 0.000 0.861 211 D CB 0.669 41.366 40.800 -0.172 0.000 1.064 211 D HN 0.105 nan 8.370 nan 0.000 0.500 212 P HA -0.156 nan 4.420 nan 0.000 0.218 212 P C 0.966 178.219 177.300 -0.079 0.000 1.148 212 P CA 1.178 64.243 63.100 -0.058 0.000 0.822 212 P CB 0.524 32.207 31.700 -0.029 0.000 0.784 213 E N -0.394 119.756 120.200 -0.084 0.000 2.299 213 E HA -0.081 4.269 4.350 0.000 0.000 0.193 213 E C 1.774 178.284 176.600 -0.149 0.000 0.998 213 E CA 0.624 56.969 56.400 -0.093 0.000 0.851 213 E CB 0.090 29.749 29.700 -0.069 0.000 0.795 213 E HN 0.339 nan 8.360 nan 0.000 0.492 214 E N 1.007 121.081 120.200 -0.210 0.000 2.046 214 E HA -0.044 4.306 4.350 0.000 0.000 0.199 214 E C 1.803 178.129 176.600 -0.458 0.000 0.948 214 E CA 1.623 57.816 56.400 -0.344 0.000 0.876 214 E CB -0.151 29.322 29.700 -0.379 0.000 0.901 214 E HN 0.120 nan 8.360 nan 0.000 0.479 215 T N -1.491 112.745 114.554 -0.531 0.000 3.107 215 T HA 0.165 4.516 4.350 0.000 0.000 0.249 215 T C -0.003 174.525 174.700 -0.286 0.000 1.096 215 T CA 0.269 61.998 62.100 -0.619 0.000 1.012 215 T CB -0.415 67.775 68.868 -1.131 0.000 0.977 215 T HN 0.334 nan 8.240 nan 0.000 0.527 216 N N 1.344 119.933 118.700 -0.184 0.000 2.754 216 N HA -0.161 4.579 4.740 0.000 0.000 0.248 216 N C 0.659 176.149 175.510 -0.033 0.000 1.093 216 N CA 0.573 53.575 53.050 -0.081 0.000 0.699 216 N CB -1.682 36.781 38.487 -0.039 0.000 1.016 216 N HN 1.033 nan 8.380 nan 0.000 0.552 217 G N 0.242 109.003 108.800 -0.066 0.000 2.325 217 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 217 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 217 G C -0.144 174.800 174.900 0.073 0.000 1.108 217 G CA 0.082 45.173 45.100 -0.014 0.000 0.881 217 G HN 0.790 nan 8.290 nan 0.000 0.494 218 H N -0.900 118.126 119.070 -0.073 0.000 3.094 218 H HA 0.135 4.691 4.556 0.000 0.000 0.320 218 H C 1.675 176.956 175.328 -0.078 0.000 1.000 218 H CA 0.296 56.303 56.048 -0.068 0.000 1.413 218 H CB 1.622 31.340 29.762 -0.074 0.000 1.405 218 H HN 0.151 nan 8.280 nan 0.000 0.586 219 V N 3.478 123.384 119.914 -0.014 0.000 2.568 219 V HA -0.250 3.870 4.120 0.000 0.000 0.253 219 V C 1.759 177.827 176.094 -0.042 0.000 1.072 219 V CA 2.360 64.640 62.300 -0.034 0.000 1.084 219 V CB -0.345 31.453 31.823 -0.042 0.000 0.676 219 V HN 0.887 nan 8.190 nan 0.000 0.469 220 D N -1.562 118.777 120.400 -0.102 0.000 2.371 220 D HA -0.127 4.513 4.640 0.000 0.000 0.221 220 D C 1.315 177.571 176.300 -0.073 0.000 0.986 220 D CA 0.798 54.731 54.000 -0.112 0.000 0.899 220 D CB -0.371 40.306 40.800 -0.205 0.000 0.902 220 D HN 0.434 nan 8.370 nan 0.000 0.530 221 D N -0.479 119.891 120.400 -0.050 0.000 2.360 221 D HA 0.062 4.702 4.640 0.000 0.000 0.210 221 D C 1.668 177.903 176.300 -0.108 0.000 1.047 221 D CA 0.139 54.087 54.000 -0.087 0.000 0.854 221 D CB 1.222 41.937 40.800 -0.141 0.000 0.936 221 D HN 0.181 nan 8.370 nan 0.000 0.514 222 V N -0.192 119.678 119.914 -0.072 0.000 2.911 222 V HA 0.480 4.600 4.120 0.000 0.000 0.237 222 V C 0.578 176.662 176.094 -0.016 0.000 1.156 222 V CA 0.508 62.777 62.300 -0.052 0.000 1.180 222 V CB 0.682 32.481 31.823 -0.041 0.000 0.932 222 V HN 0.134 nan 8.190 nan 0.000 0.483 223 A N -0.510 122.291 122.820 -0.031 0.000 2.604 223 A HA 0.748 5.068 4.320 0.000 0.000 0.295 223 A C -1.026 176.481 177.584 -0.128 0.000 1.067 223 A CA 0.020 52.020 52.037 -0.062 0.000 0.683 223 A CB 1.522 20.482 19.000 -0.066 0.000 1.281 223 A HN 0.841 nan 8.150 nan 0.000 0.407 224 C N -1.336 117.806 119.300 -0.264 0.000 3.332 224 C HA 0.898 5.358 4.460 0.000 0.000 0.329 224 C C -1.237 173.505 174.990 -0.413 0.000 1.434 224 C CA -1.223 57.472 59.018 -0.539 0.000 1.314 224 C CB 0.296 27.532 27.740 -0.839 0.000 1.664 224 C HN 0.800 nan 8.230 nan 0.000 0.457 225 F N 1.966 121.816 119.950 -0.167 0.000 2.411 225 F HA 0.476 5.003 4.527 0.000 0.000 0.350 225 F C 1.463 177.342 175.800 0.131 0.000 1.114 225 F CA -0.657 57.376 58.000 0.055 0.000 1.135 225 F CB 1.215 40.364 39.000 0.249 0.000 1.120 225 F HN 0.715 nan 8.300 nan 0.000 0.495 226 I N 0.488 121.134 120.570 0.128 0.000 3.228 226 I HA 0.565 4.735 4.170 0.000 0.000 0.279 226 I C 0.621 176.500 176.117 -0.398 0.000 1.221 226 I CA 0.302 61.573 61.300 -0.049 0.000 1.458 226 I CB 0.086 37.749 38.000 -0.561 0.000 1.105 226 I HN 0.438 nan 8.210 nan 0.000 0.445 227 A N 0.479 122.956 122.820 -0.573 0.000 2.566 227 A HA 0.645 4.965 4.320 0.000 0.000 0.290 227 A C -2.969 174.335 177.584 -0.468 0.000 1.071 227 A CA -1.053 50.363 52.037 -1.036 0.000 0.658 227 A CB -0.011 18.653 19.000 -0.559 0.000 1.285 227 A HN -0.087 nan 8.150 nan 0.000 0.427 228 P HA 0.333 nan 4.420 nan 0.000 0.263 228 P C 1.007 178.297 177.300 -0.016 0.000 1.195 228 P CA 2.335 65.394 63.100 -0.067 0.000 0.762 228 P CB 0.531 32.222 31.700 -0.015 0.000 0.799 229 G N 1.998 110.844 108.800 0.077 0.000 2.179 229 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 229 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 229 G C -0.204 174.772 174.900 0.126 0.000 0.977 229 G CA -0.248 44.914 45.100 0.104 0.000 0.641 229 G HN 0.579 nan 8.290 nan 0.000 0.533 230 E N -0.245 120.047 120.200 0.153 0.000 2.246 230 E HA 0.544 4.895 4.350 0.000 0.000 0.266 230 E C -0.174 176.494 176.600 0.113 0.000 0.880 230 E CA -0.581 55.888 56.400 0.115 0.000 0.762 230 E CB 2.831 32.535 29.700 0.005 0.000 1.180 230 E HN 0.757 nan 8.360 nan 0.000 0.416 231 V N -1.099 118.862 119.914 0.078 0.000 2.864 231 V HA 0.944 5.064 4.120 0.000 0.000 0.314 231 V C -0.375 175.748 176.094 0.048 0.000 1.073 231 V CA -0.915 61.352 62.300 -0.055 0.000 0.956 231 V CB 1.659 33.348 31.823 -0.224 0.000 1.023 231 V HN 0.726 nan 8.190 nan 0.000 0.435 232 A N 1.978 124.801 122.820 0.005 0.000 2.325 232 A HA 0.849 5.170 4.320 0.000 0.000 0.333 232 A C -0.422 177.214 177.584 0.086 0.000 1.155 232 A CA -0.363 51.733 52.037 0.099 0.000 0.814 232 A CB 1.328 20.420 19.000 0.154 0.000 1.206 232 A HN 1.705 nan 8.150 nan 0.000 0.482 233 C N 3.853 123.246 119.300 0.155 0.000 2.535 233 C HA 0.634 5.094 4.460 0.000 0.000 0.319 233 C C 0.088 175.191 174.990 0.188 0.000 1.171 233 C CA -1.006 58.112 59.018 0.166 0.000 1.394 233 C CB -0.310 27.589 27.740 0.266 0.000 1.990 233 C HN 0.964 nan 8.230 nan 0.000 0.466 234 I N 3.026 123.688 120.570 0.153 0.000 2.948 234 I HA 0.366 4.536 4.170 0.000 0.000 0.290 234 I C -0.951 175.284 176.117 0.196 0.000 1.226 234 I CA 0.392 61.794 61.300 0.169 0.000 1.413 234 I CB 0.365 38.429 38.000 0.108 0.000 1.352 234 I HN 0.767 nan 8.210 nan 0.000 0.597 235 Y N 3.559 123.875 120.300 0.026 0.000 2.482 235 Y HA 0.542 5.092 4.550 0.000 0.000 0.334 235 Y C -0.643 175.273 175.900 0.027 0.000 1.091 235 Y CA -0.476 57.586 58.100 -0.063 0.000 1.027 235 Y CB 1.978 40.317 38.460 -0.201 0.000 1.306 235 Y HN 0.939 nan 8.280 nan 0.000 0.446 236 T N 3.797 118.032 114.554 -0.532 0.000 2.889 236 T HA 0.355 4.705 4.350 0.000 0.000 0.315 236 T C -0.588 173.905 174.700 -0.345 0.000 1.291 236 T CA -0.471 61.469 62.100 -0.267 0.000 1.028 236 T CB 1.580 70.454 68.868 0.010 0.000 1.235 236 T HN 0.816 nan 8.240 nan 0.000 0.491 237 E N 1.134 121.260 120.200 -0.124 0.000 2.498 237 E HA 0.109 4.459 4.350 0.000 0.000 0.203 237 E C -0.579 176.000 176.600 -0.034 0.000 1.013 237 E CA -0.309 56.100 56.400 0.014 0.000 0.927 237 E CB 0.483 30.197 29.700 0.023 0.000 1.012 237 E HN 0.483 nan 8.360 nan 0.000 0.482 238 D N 1.896 122.269 120.400 -0.045 0.000 2.342 238 D HA -0.014 4.626 4.640 0.000 0.000 0.260 238 D C 0.670 176.771 176.300 -0.331 0.000 1.278 238 D CA 0.350 54.267 54.000 -0.139 0.000 0.910 238 D CB 0.765 41.517 40.800 -0.080 0.000 1.079 238 D HN 0.042 nan 8.370 nan 0.000 0.496 239 Q N 2.375 121.826 119.800 -0.582 0.000 2.488 239 Q HA -0.038 4.302 4.340 0.000 0.000 0.211 239 Q C 0.769 176.540 176.000 -0.382 0.000 0.967 239 Q CA 0.445 55.722 55.803 -0.877 0.000 0.926 239 Q CB 0.280 28.554 28.738 -0.773 0.000 0.992 239 Q HN 0.408 nan 8.270 nan 0.000 0.506 240 N N 0.232 118.789 118.700 -0.238 0.000 2.422 240 N HA -0.034 4.706 4.740 0.000 0.000 0.181 240 N C 0.428 175.861 175.510 -0.128 0.000 1.080 240 N CA 0.220 53.181 53.050 -0.149 0.000 0.893 240 N CB 0.287 38.699 38.487 -0.124 0.000 0.973 240 N HN 0.011 nan 8.380 nan 0.000 0.456 241 S N 2.400 118.025 115.700 -0.124 0.000 2.549 241 S HA 0.084 4.554 4.470 0.000 0.000 0.286 241 S C -1.292 173.244 174.600 -0.107 0.000 1.314 241 S CA -1.102 57.006 58.200 -0.153 0.000 1.062 241 S CB 0.970 64.115 63.200 -0.090 0.000 0.865 241 S HN 0.064 nan 8.310 nan 0.000 0.498 242 P HA 0.002 nan 4.420 nan 0.000 0.230 242 P C 0.589 177.998 177.300 0.181 0.000 1.158 242 P CA 0.807 63.873 63.100 -0.058 0.000 0.769 242 P CB -0.064 31.574 31.700 -0.105 0.000 0.807 243 F N -2.588 117.377 119.950 0.025 0.000 2.754 243 F HA 0.097 4.624 4.527 0.000 0.000 0.297 243 F C 2.313 178.130 175.800 0.028 0.000 1.122 243 F CA -1.169 56.840 58.000 0.015 0.000 1.400 243 F CB -1.703 37.296 39.000 -0.002 0.000 1.117 243 F HN -0.135 nan 8.300 nan 0.000 0.587 244 Y N 2.185 122.543 120.300 0.095 0.000 2.014 244 Y HA -0.340 4.210 4.550 0.000 0.000 0.272 244 Y C 2.580 178.489 175.900 0.014 0.000 1.164 244 Y CA 3.131 61.238 58.100 0.011 0.000 1.114 244 Y CB -0.764 37.677 38.460 -0.031 0.000 0.961 244 Y HN 0.154 nan 8.280 nan 0.000 0.489 245 E N 0.246 120.447 120.200 0.000 0.000 2.051 245 E HA -0.145 4.205 4.350 0.000 0.000 0.192 245 E C 2.301 178.844 176.600 -0.095 0.000 0.991 245 E CA 1.916 58.262 56.400 -0.089 0.000 0.799 245 E CB -1.480 28.251 29.700 0.051 0.000 0.748 245 E HN 0.707 nan 8.360 nan 0.000 0.449 246 A N 0.795 123.604 122.820 -0.019 0.000 1.902 246 A HA 0.267 4.587 4.320 0.000 0.000 0.217 246 A C 2.822 180.390 177.584 -0.026 0.000 1.181 246 A CA 2.471 54.502 52.037 -0.010 0.000 0.623 246 A CB -0.700 18.306 19.000 0.009 0.000 0.818 246 A HN 0.993 nan 8.150 nan 0.000 0.443 247 A N -1.086 121.708 122.820 -0.044 0.000 1.877 247 A HA -0.176 4.144 4.320 0.000 0.000 0.216 247 A C 2.142 179.695 177.584 -0.052 0.000 1.186 247 A CA 1.604 53.618 52.037 -0.037 0.000 0.620 247 A CB -0.510 18.463 19.000 -0.045 0.000 0.822 247 A HN 0.491 nan 8.150 nan 0.000 0.443 248 Q N -0.366 119.304 119.800 -0.217 0.000 2.096 248 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 248 Q C 1.739 177.740 176.000 0.001 0.000 0.982 248 Q CA 2.025 57.725 55.803 -0.172 0.000 0.850 248 Q CB -0.519 27.953 28.738 -0.443 0.000 0.901 248 Q HN 0.808 nan 8.270 nan 0.000 0.422 249 D N 0.011 120.394 120.400 -0.029 0.000 2.117 249 D HA -0.072 4.568 4.640 0.000 0.000 0.198 249 D C 1.785 178.113 176.300 0.048 0.000 0.982 249 D CA 1.331 55.339 54.000 0.013 0.000 0.828 249 D CB 0.029 40.830 40.800 0.002 0.000 0.967 249 D HN 0.210 nan 8.370 nan 0.000 0.464 250 A N -0.486 122.368 122.820 0.058 0.000 1.883 250 A HA -0.210 4.110 4.320 0.000 0.000 0.217 250 A C 2.203 179.849 177.584 0.103 0.000 1.186 250 A CA 1.577 53.656 52.037 0.070 0.000 0.624 250 A CB -1.361 17.678 19.000 0.065 0.000 0.822 250 A HN 0.499 nan 8.150 nan 0.000 0.444 251 Y N 0.597 120.913 120.300 0.025 0.000 2.097 251 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 251 Y C 2.647 178.564 175.900 0.030 0.000 1.152 251 Y CA 2.351 60.480 58.100 0.049 0.000 1.136 251 Y CB -0.471 38.066 38.460 0.128 0.000 0.975 251 Y HN 0.451 nan 8.280 nan 0.000 0.498 252 Q N -0.366 119.467 119.800 0.055 0.000 2.084 252 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 252 Q C 2.357 178.321 176.000 -0.059 0.000 0.978 252 Q CA 1.722 57.509 55.803 -0.027 0.000 0.844 252 Q CB -0.251 28.508 28.738 0.034 0.000 0.898 252 Q HN 0.504 nan 8.270 nan 0.000 0.426 253 R N 0.393 120.881 120.500 -0.020 0.000 2.083 253 R HA -0.123 4.217 4.340 0.000 0.000 0.237 253 R C 2.363 178.638 176.300 -0.041 0.000 1.137 253 R CA 1.155 57.248 56.100 -0.011 0.000 0.951 253 R CB -0.395 29.919 30.300 0.023 0.000 0.851 253 R HN 0.243 nan 8.270 nan 0.000 0.434 254 L N 0.654 121.833 121.223 -0.074 0.000 2.131 254 L HA -0.162 4.178 4.340 0.000 0.000 0.210 254 L C 2.189 178.979 176.870 -0.134 0.000 1.092 254 L CA 0.975 55.757 54.840 -0.095 0.000 0.759 254 L CB -0.275 41.720 42.059 -0.106 0.000 0.903 254 L HN 0.207 nan 8.230 nan 0.000 0.435 255 L N -0.584 120.512 121.223 -0.212 0.000 2.465 255 L HA -0.141 4.199 4.340 0.000 0.000 0.224 255 L C 1.939 178.743 176.870 -0.110 0.000 1.145 255 L CA 0.956 55.671 54.840 -0.207 0.000 0.834 255 L CB -0.242 41.636 42.059 -0.301 0.000 0.944 255 L HN 0.205 nan 8.230 nan 0.000 0.451 256 K N -0.734 119.622 120.400 -0.074 0.000 2.358 256 K HA 0.268 4.589 4.320 0.000 0.000 0.200 256 K C 0.241 176.832 176.600 -0.015 0.000 1.030 256 K CA -0.049 56.217 56.287 -0.036 0.000 1.097 256 K CB 0.612 33.099 32.500 -0.021 0.000 0.862 256 K HN 0.219 nan 8.250 nan 0.000 0.534 257 M N 1.415 121.005 119.600 -0.016 0.000 2.318 257 M HA 0.132 4.612 4.480 0.000 0.000 0.347 257 M C 0.038 176.351 176.300 0.022 0.000 1.175 257 M CA -0.382 54.925 55.300 0.012 0.000 1.075 257 M CB 1.784 34.396 32.600 0.019 0.000 1.614 257 M HN -0.038 nan 8.290 nan 0.000 0.456 258 T N -1.636 112.940 114.554 0.037 0.000 2.885 258 T HA 0.566 4.916 4.350 0.000 0.000 0.285 258 T C -0.635 174.105 174.700 0.066 0.000 1.019 258 T CA -1.152 60.974 62.100 0.044 0.000 1.010 258 T CB 1.362 70.248 68.868 0.031 0.000 1.022 258 T HN 0.668 nan 8.240 nan 0.000 0.466 259 D N 1.662 122.109 120.400 0.078 0.000 2.447 259 D HA 0.435 5.075 4.640 0.000 0.000 0.265 259 D C 1.649 177.979 176.300 0.050 0.000 1.250 259 D CA -0.397 53.655 54.000 0.088 0.000 1.046 259 D CB 0.022 40.886 40.800 0.106 0.000 1.095 259 D HN 0.613 nan 8.370 nan 0.000 0.555 260 A N -0.602 122.238 122.820 0.034 0.000 2.019 260 A HA -0.160 4.160 4.320 0.000 0.000 0.219 260 A C 1.679 179.271 177.584 0.013 0.000 1.164 260 A CA 1.105 53.153 52.037 0.018 0.000 0.644 260 A CB -0.598 18.405 19.000 0.004 0.000 0.805 260 A HN 0.530 nan 8.150 nan 0.000 0.449 261 K N -1.235 119.172 120.400 0.012 0.000 2.417 261 K HA 0.240 4.560 4.320 0.000 0.000 0.196 261 K C 0.968 177.576 176.600 0.013 0.000 1.023 261 K CA 0.491 56.783 56.287 0.009 0.000 1.122 261 K CB 0.054 32.557 32.500 0.005 0.000 0.850 261 K HN 0.634 nan 8.250 nan 0.000 0.521 262 G N 2.390 111.202 108.800 0.020 0.000 2.159 262 G HA2 -0.306 3.654 3.960 0.000 0.000 0.256 262 G HA3 -0.306 3.654 3.960 0.000 0.000 0.256 262 G C -0.133 174.779 174.900 0.019 0.000 0.977 262 G CA -0.140 44.971 45.100 0.019 0.000 0.652 262 G HN 0.307 nan 8.290 nan 0.000 0.531 263 R N 0.175 120.690 120.500 0.024 0.000 2.389 263 R HA 0.395 4.735 4.340 0.000 0.000 0.295 263 R C 0.534 176.851 176.300 0.028 0.000 1.075 263 R CA -0.441 55.673 56.100 0.024 0.000 1.005 263 R CB 0.594 30.911 30.300 0.027 0.000 0.987 263 R HN 0.319 nan 8.270 nan 0.000 0.452 264 Q N 2.925 122.734 119.800 0.015 0.000 2.289 264 Q HA 0.060 4.400 4.340 0.000 0.000 0.273 264 Q C -0.681 175.326 176.000 0.012 0.000 1.029 264 Q CA 0.177 55.984 55.803 0.007 0.000 0.896 264 Q CB 0.562 29.295 28.738 -0.008 0.000 1.182 264 Q HN 0.467 nan 8.270 nan 0.000 0.385 265 L N 4.087 125.320 121.223 0.016 0.000 2.455 265 L HA 0.083 4.423 4.340 0.000 0.000 0.272 265 L C 0.409 177.271 176.870 -0.013 0.000 1.174 265 L CA 0.106 54.961 54.840 0.026 0.000 0.869 265 L CB 0.291 42.364 42.059 0.022 0.000 1.130 265 L HN 0.582 nan 8.230 nan 0.000 0.474 266 K N 2.753 123.157 120.400 0.006 0.000 2.276 266 K HA 0.355 4.675 4.320 0.000 0.000 0.285 266 K C -0.994 175.595 176.600 -0.019 0.000 1.062 266 K CA -0.425 55.840 56.287 -0.037 0.000 0.918 266 K CB 0.882 33.381 32.500 -0.002 0.000 1.055 266 K HN 0.326 nan 8.250 nan 0.000 0.477 267 V N 5.552 125.404 119.914 -0.104 0.000 2.370 267 V HA 0.221 4.341 4.120 0.000 0.000 0.283 267 V C -0.286 175.769 176.094 -0.064 0.000 1.023 267 V CA -0.794 61.488 62.300 -0.031 0.000 0.857 267 V CB 1.089 32.849 31.823 -0.105 0.000 0.985 267 V HN 0.778 nan 8.190 nan 0.000 0.443 268 H N 3.666 122.750 119.070 0.023 0.000 2.476 268 H HA 0.388 4.944 4.556 0.000 0.000 0.328 268 H C -0.361 175.000 175.328 0.056 0.000 1.073 268 H CA -0.768 55.288 56.048 0.014 0.000 1.229 268 H CB 1.819 31.555 29.762 -0.042 0.000 1.432 268 H HN 0.539 nan 8.280 nan 0.000 0.477 269 K N 2.501 122.958 120.400 0.095 0.000 2.350 269 K HA 0.164 4.484 4.320 0.000 0.000 0.279 269 K C -0.495 176.158 176.600 0.088 0.000 1.027 269 K CA -0.445 55.854 56.287 0.020 0.000 0.969 269 K CB 0.877 33.246 32.500 -0.219 0.000 0.954 269 K HN 0.180 nan 8.250 nan 0.000 0.474 270 L N 4.707 126.017 121.223 0.146 0.000 2.356 270 L HA 0.291 4.631 4.340 0.000 0.000 0.277 270 L C -0.216 176.788 176.870 0.222 0.000 0.996 270 L CA -0.611 54.336 54.840 0.178 0.000 0.822 270 L CB 0.732 42.935 42.059 0.240 0.000 1.256 270 L HN 0.920 nan 8.230 nan 0.000 0.413 271 C N 2.008 121.429 119.300 0.201 0.000 2.705 271 C HA 0.633 5.093 4.460 0.000 0.000 0.365 271 C C 0.614 175.844 174.990 0.399 0.000 1.353 271 C CA -0.953 58.215 59.018 0.249 0.000 2.339 271 C CB -0.307 27.534 27.740 0.168 0.000 2.576 271 C HN 0.911 nan 8.230 nan 0.000 0.716 272 C N 1.430 120.952 119.300 0.370 0.000 2.614 272 C HA 0.676 5.136 4.460 0.000 0.000 0.320 272 C C -2.379 172.833 174.990 0.370 0.000 1.200 272 C CA -0.737 58.515 59.018 0.390 0.000 1.700 272 C CB 1.059 28.990 27.740 0.318 0.000 2.275 272 C HN 0.763 nan 8.230 nan 0.000 0.492 273 P HA 0.037 nan 4.420 nan 0.000 0.264 273 P C 0.648 178.005 177.300 0.095 0.000 1.183 273 P CA 0.399 63.608 63.100 0.183 0.000 0.763 273 P CB 0.397 32.074 31.700 -0.039 0.000 0.807 274 V N 2.827 122.804 119.914 0.105 0.000 2.358 274 V HA -0.154 3.966 4.120 0.000 0.000 0.246 274 V C 1.101 177.190 176.094 -0.008 0.000 1.047 274 V CA 1.769 64.096 62.300 0.046 0.000 1.035 274 V CB -0.657 31.200 31.823 0.057 0.000 0.658 274 V HN 0.524 nan 8.190 nan 0.000 0.452 275 K N 1.117 121.516 120.400 -0.001 0.000 2.138 275 K HA 0.314 4.634 4.320 0.000 0.000 0.263 275 K C -0.552 176.007 176.600 -0.068 0.000 0.965 275 K CA -0.681 55.590 56.287 -0.026 0.000 0.868 275 K CB 0.865 33.371 32.500 0.010 0.000 1.083 275 K HN 0.175 nan 8.250 nan 0.000 0.443 276 N N 1.055 119.696 118.700 -0.098 0.000 2.492 276 N HA 0.033 4.773 4.740 0.000 0.000 0.260 276 N C -0.475 175.006 175.510 -0.049 0.000 1.215 276 N CA -0.085 52.892 53.050 -0.122 0.000 0.923 276 N CB 0.659 39.070 38.487 -0.128 0.000 1.092 276 N HN 0.169 nan 8.380 nan 0.000 0.448 277 V N 1.450 121.339 119.914 -0.042 0.000 2.465 277 V HA 0.387 4.507 4.120 0.000 0.000 0.279 277 V C 0.569 176.719 176.094 0.092 0.000 1.045 277 V CA -0.398 61.938 62.300 0.061 0.000 0.938 277 V CB 0.988 32.832 31.823 0.036 0.000 0.986 277 V HN 0.864 nan 8.190 nan 0.000 0.467 278 T N 2.972 117.602 114.554 0.127 0.000 2.893 278 T HA 0.630 4.980 4.350 0.000 0.000 0.291 278 T C -0.490 174.210 174.700 0.001 0.000 1.028 278 T CA -0.851 61.279 62.100 0.051 0.000 0.995 278 T CB 1.544 70.392 68.868 -0.033 0.000 1.051 278 T HN 0.214 nan 8.240 nan 0.000 0.470 279 I N 2.636 123.162 120.570 -0.074 0.000 2.648 279 I HA 0.192 4.362 4.170 0.000 0.000 0.284 279 I C 0.558 176.336 176.117 -0.565 0.000 1.153 279 I CA -0.140 60.974 61.300 -0.309 0.000 1.426 279 I CB 0.160 38.083 38.000 -0.129 0.000 1.381 279 I HN 0.588 nan 8.210 nan 0.000 0.571 280 K N 4.717 124.364 120.400 -1.255 0.000 2.201 280 K HA 0.478 4.799 4.320 0.000 0.000 0.278 280 K C 0.899 177.091 176.600 -0.681 0.000 1.027 280 K CA 0.132 55.865 56.287 -0.924 0.000 0.909 280 K CB 0.895 32.764 32.500 -1.052 0.000 1.062 280 K HN 0.885 nan 8.250 nan 0.000 0.465 281 G N 2.417 111.022 108.800 -0.326 0.000 2.815 281 G HA2 -0.426 3.534 3.960 0.000 0.000 0.326 281 G HA3 -0.426 3.534 3.960 0.000 0.000 0.326 281 G C 0.964 175.778 174.900 -0.143 0.000 1.191 281 G CA 0.974 45.947 45.100 -0.211 0.000 0.965 281 G HN 0.620 nan 8.290 nan 0.000 0.564 282 S N 0.972 116.591 115.700 -0.136 0.000 2.607 282 S HA 0.338 4.808 4.470 0.000 0.000 0.224 282 S C 1.025 175.719 174.600 0.156 0.000 0.969 282 S CA 0.239 58.440 58.200 0.001 0.000 0.927 282 S CB -0.283 62.928 63.200 0.017 0.000 0.772 282 S HN 0.499 nan 8.310 nan 0.000 0.533 283 F N 2.543 122.462 119.950 -0.051 0.000 2.529 283 F HA 0.188 4.715 4.527 0.000 0.000 0.365 283 F C 0.837 176.630 175.800 -0.011 0.000 1.102 283 F CA -0.720 57.251 58.000 -0.048 0.000 1.271 283 F CB 0.569 39.507 39.000 -0.105 0.000 1.120 283 F HN -0.063 nan 8.300 nan 0.000 0.579 284 K N 6.166 126.678 120.400 0.185 0.000 2.184 284 K HA 0.427 4.747 4.320 0.000 0.000 0.259 284 K C -0.664 175.999 176.600 0.106 0.000 1.119 284 K CA 0.062 56.418 56.287 0.116 0.000 0.991 284 K CB 0.440 32.989 32.500 0.081 0.000 1.522 284 K HN 0.513 nan 8.250 nan 0.000 0.405 285 I N 1.590 122.231 120.570 0.118 0.000 2.498 285 I HA 0.143 4.313 4.170 0.000 0.000 0.290 285 I C -0.248 175.933 176.117 0.108 0.000 1.032 285 I CA -1.002 60.362 61.300 0.107 0.000 1.073 285 I CB 2.028 40.097 38.000 0.115 0.000 1.251 285 I HN 0.204 nan 8.210 nan 0.000 0.426 286 D N 4.793 125.247 120.400 0.090 0.000 2.382 286 D HA 0.133 4.773 4.640 0.000 0.000 0.245 286 D C -0.651 175.723 176.300 0.124 0.000 1.120 286 D CA 0.236 54.295 54.000 0.098 0.000 0.890 286 D CB 0.825 41.661 40.800 0.060 0.000 1.201 286 D HN 0.204 nan 8.370 nan 0.000 0.433 287 F N 2.446 122.417 119.950 0.035 0.000 2.411 287 F HA 0.433 4.960 4.527 0.000 0.000 0.350 287 F C -0.863 174.962 175.800 0.042 0.000 1.114 287 F CA -0.493 57.527 58.000 0.034 0.000 1.135 287 F CB 0.767 39.783 39.000 0.026 0.000 1.120 287 F HN 0.017 nan 8.300 nan 0.000 0.495 288 V N 5.299 124.692 119.914 -0.867 0.000 2.577 288 V HA 0.197 4.317 4.120 0.000 0.000 0.303 288 V C -0.621 174.945 176.094 -0.880 0.000 1.042 288 V CA -0.990 60.926 62.300 -0.639 0.000 0.872 288 V CB 1.551 33.231 31.823 -0.238 0.000 0.998 288 V HN 0.692 nan 8.190 nan 0.000 0.423 289 E N 3.102 122.939 120.200 -0.604 0.000 2.480 289 E HA 0.395 4.745 4.350 0.000 0.000 0.258 289 E C 1.150 177.673 176.600 -0.129 0.000 0.984 289 E CA 1.690 57.923 56.400 -0.277 0.000 0.930 289 E CB 0.395 30.095 29.700 0.001 0.000 0.936 289 E HN 1.043 nan 8.360 nan 0.000 0.466 290 G N 3.261 112.021 108.800 -0.066 0.000 2.232 290 G HA2 -0.226 3.734 3.960 0.000 0.000 0.226 290 G HA3 -0.226 3.734 3.960 0.000 0.000 0.226 290 G C 0.337 175.283 174.900 0.076 0.000 0.996 290 G CA 0.141 45.261 45.100 0.033 0.000 0.626 290 G HN 0.650 nan 8.290 nan 0.000 0.509 291 T N 2.241 116.788 114.554 -0.012 0.000 2.799 291 T HA 0.549 4.900 4.350 0.000 0.000 0.286 291 T C 0.450 175.157 174.700 0.012 0.000 0.973 291 T CA -0.035 62.096 62.100 0.052 0.000 1.035 291 T CB 1.459 70.330 68.868 0.005 0.000 0.932 291 T HN 0.519 nan 8.240 nan 0.000 0.469 292 M N 5.996 125.631 119.600 0.058 0.000 2.409 292 M HA 0.103 4.583 4.480 0.000 0.000 0.376 292 M C -2.411 173.916 176.300 0.045 0.000 1.631 292 M CA -1.722 53.597 55.300 0.031 0.000 0.987 292 M CB -0.437 32.155 32.600 -0.013 0.000 2.090 292 M HN 0.195 nan 8.290 nan 0.000 0.474 293 P HA 0.165 nan 4.420 nan 0.000 0.269 293 P C -1.048 176.306 177.300 0.090 0.000 1.209 293 P CA 0.085 63.288 63.100 0.172 0.000 0.776 293 P CB 0.511 32.362 31.700 0.252 0.000 0.876 294 R N 2.503 123.060 120.500 0.095 0.000 2.335 294 R HA 0.344 4.684 4.340 0.000 0.000 0.302 294 R C -0.115 176.211 176.300 0.043 0.000 1.147 294 R CA -0.255 55.880 56.100 0.059 0.000 1.111 294 R CB 0.488 30.828 30.300 0.068 0.000 1.122 294 R HN 0.566 nan 8.270 nan 0.000 0.557 295 E N 0.570 120.776 120.200 0.010 0.000 2.221 295 E HA 0.125 4.475 4.350 0.000 0.000 0.268 295 E C -0.868 175.690 176.600 -0.070 0.000 0.933 295 E CA -0.941 55.445 56.400 -0.023 0.000 0.809 295 E CB 1.753 31.441 29.700 -0.020 0.000 1.190 295 E HN 0.257 nan 8.360 nan 0.000 0.406 296 D N 0.123 120.466 120.400 -0.096 0.000 2.533 296 D HA 0.084 4.724 4.640 0.000 0.000 0.236 296 D C 0.954 177.189 176.300 -0.108 0.000 1.137 296 D CA 2.010 55.928 54.000 -0.137 0.000 0.867 296 D CB 0.245 40.970 40.800 -0.125 0.000 1.170 296 D HN 0.605 nan 8.370 nan 0.000 0.474 297 G N 3.092 111.818 108.800 -0.122 0.000 2.199 297 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 297 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 297 G C 0.038 174.901 174.900 -0.062 0.000 0.982 297 G CA 0.087 45.135 45.100 -0.087 0.000 0.632 297 G HN 0.660 nan 8.290 nan 0.000 0.529 298 D N 0.689 121.056 120.400 -0.055 0.000 2.531 298 D HA 0.263 4.903 4.640 0.000 0.000 0.239 298 D C 1.158 177.451 176.300 -0.012 0.000 1.144 298 D CA 0.338 54.322 54.000 -0.027 0.000 0.869 298 D CB 0.404 41.197 40.800 -0.012 0.000 1.160 298 D HN 0.416 nan 8.370 nan 0.000 0.484 299 I N 3.094 123.658 120.570 -0.011 0.000 2.396 299 I HA 0.039 4.209 4.170 0.000 0.000 0.289 299 I C 0.312 176.447 176.117 0.031 0.000 1.056 299 I CA -0.439 60.857 61.300 -0.006 0.000 1.365 299 I CB 0.390 38.368 38.000 -0.037 0.000 1.407 299 I HN 0.209 nan 8.210 nan 0.000 0.509 300 C N 6.926 126.261 119.300 0.060 0.000 2.466 300 C HA 0.315 4.775 4.460 0.000 0.000 0.379 300 C C 0.762 175.795 174.990 0.071 0.000 1.251 300 C CA -0.806 58.262 59.018 0.084 0.000 2.263 300 C CB 0.381 28.220 27.740 0.165 0.000 2.511 300 C HN 0.468 nan 8.230 nan 0.000 0.573 301 I N 3.278 123.881 120.570 0.056 0.000 2.270 301 I HA 0.144 4.314 4.170 0.000 0.000 0.300 301 I C 0.965 177.062 176.117 -0.034 0.000 1.186 301 I CA 0.326 61.667 61.300 0.067 0.000 1.431 301 I CB -1.257 36.709 38.000 -0.057 0.000 1.485 301 I HN 0.765 nan 8.210 nan 0.000 0.650 302 A N 4.437 127.216 122.820 -0.069 0.000 2.478 302 A HA 0.479 4.799 4.320 0.000 0.000 0.327 302 A C 0.423 177.773 177.584 -0.390 0.000 1.431 302 A CA -0.243 51.419 52.037 -0.625 0.000 1.014 302 A CB 0.300 18.637 19.000 -1.105 0.000 1.143 302 A HN 0.507 nan 8.150 nan 0.000 0.532 303 S N 1.644 117.239 115.700 -0.175 0.000 2.482 303 S HA 0.513 4.983 4.470 0.000 0.000 0.303 303 S C 0.304 175.017 174.600 0.188 0.000 1.091 303 S CA -0.489 57.688 58.200 -0.038 0.000 1.057 303 S CB 0.470 63.607 63.200 -0.105 0.000 1.031 303 S HN 0.550 nan 8.310 nan 0.000 0.485 304 Y N 2.867 123.390 120.300 0.373 0.000 2.571 304 Y HA -0.004 4.547 4.550 0.000 0.000 0.294 304 Y C 2.097 178.220 175.900 0.372 0.000 1.141 304 Y CA 0.389 58.711 58.100 0.370 0.000 1.308 304 Y CB -0.070 38.569 38.460 0.297 0.000 1.002 304 Y HN 0.666 nan 8.280 nan 0.000 0.551 305 M N 0.273 120.092 119.600 0.365 0.000 2.460 305 M HA -0.128 4.352 4.480 0.000 0.000 0.263 305 M C 0.868 177.121 176.300 -0.077 0.000 1.071 305 M CA 1.255 56.670 55.300 0.191 0.000 1.096 305 M CB -0.319 32.314 32.600 0.055 0.000 1.408 305 M HN 0.024 nan 8.290 nan 0.000 0.463 306 N N 1.183 119.940 118.700 0.095 0.000 3.111 306 N HA 0.058 4.798 4.740 0.000 0.000 0.302 306 N C -1.100 174.523 175.510 0.188 0.000 1.317 306 N CA -0.117 52.982 53.050 0.081 0.000 1.151 306 N CB -0.189 38.398 38.487 0.168 0.000 1.456 306 N HN 0.230 nan 8.380 nan 0.000 0.547 307 F N -0.521 119.520 119.950 0.151 0.000 2.450 307 F HA 0.557 5.084 4.527 0.000 0.000 0.328 307 F C -0.528 175.384 175.800 0.186 0.000 1.068 307 F CA -1.307 56.773 58.000 0.132 0.000 1.007 307 F CB 0.782 39.835 39.000 0.087 0.000 1.251 307 F HN -0.216 nan 8.300 nan 0.000 0.492 308 L N 3.621 125.099 121.223 0.426 0.000 2.313 308 L HA 0.535 4.876 4.340 0.000 0.000 0.283 308 L C -0.969 176.042 176.870 0.236 0.000 1.013 308 L CA -0.808 54.225 54.840 0.322 0.000 0.816 308 L CB 1.309 43.473 42.059 0.176 0.000 1.236 308 L HN 0.692 nan 8.230 nan 0.000 0.419 309 I N 4.046 124.741 120.570 0.208 0.000 2.371 309 I HA 0.187 4.358 4.170 0.000 0.000 0.290 309 I C 0.296 176.403 176.117 -0.015 0.000 1.028 309 I CA 0.149 61.445 61.300 -0.006 0.000 1.345 309 I CB 1.389 39.415 38.000 0.042 0.000 1.407 309 I HN 0.510 nan 8.210 nan 0.000 0.501 310 T N 5.424 119.901 114.554 -0.127 0.000 3.176 310 T HA 0.346 4.696 4.350 0.000 0.000 0.337 310 T C -0.059 174.575 174.700 -0.110 0.000 0.957 310 T CA -0.331 61.727 62.100 -0.070 0.000 1.092 310 T CB -0.209 68.654 68.868 -0.008 0.000 1.018 310 T HN 0.964 nan 8.240 nan 0.000 0.473 311 N N 2.584 121.262 118.700 -0.037 0.000 1.293 311 N HA -0.208 4.532 4.740 0.000 0.000 0.140 311 N C -0.347 175.115 175.510 -0.080 0.000 0.753 311 N CA 1.666 54.711 53.050 -0.009 0.000 0.979 311 N CB -0.825 37.694 38.487 0.054 0.000 1.228 311 N HN 0.563 nan 8.380 nan 0.000 0.509 312 D N 0.939 121.307 120.400 -0.053 0.000 2.328 312 D HA 0.253 4.893 4.640 0.000 0.000 0.226 312 D C 0.452 176.497 176.300 -0.425 0.000 1.066 312 D CA 0.799 54.751 54.000 -0.079 0.000 0.861 312 D CB -0.224 40.650 40.800 0.123 0.000 0.912 312 D HN 0.430 nan 8.370 nan 0.000 0.521 313 G N -0.577 107.640 108.800 -0.972 0.000 2.533 313 G HA2 0.554 4.514 3.960 0.000 0.000 0.304 313 G HA3 0.554 4.514 3.960 0.000 0.000 0.304 313 G C -1.107 173.276 174.900 -0.863 0.000 1.263 313 G CA -0.440 43.681 45.100 -1.631 0.000 0.964 313 G HN -0.048 nan 8.290 nan 0.000 0.479 314 V N 1.915 121.442 119.914 -0.645 0.000 2.577 314 V HA 0.408 4.528 4.120 0.000 0.000 0.303 314 V C -0.726 175.220 176.094 -0.247 0.000 1.042 314 V CA -0.820 61.212 62.300 -0.448 0.000 0.872 314 V CB 1.671 33.120 31.823 -0.623 0.000 0.998 314 V HN 0.598 nan 8.190 nan 0.000 0.423 315 I N 5.395 125.912 120.570 -0.089 0.000 2.328 315 I HA 0.482 4.652 4.170 0.000 0.000 0.287 315 I C -0.171 175.991 176.117 0.076 0.000 1.012 315 I CA -0.520 60.786 61.300 0.011 0.000 1.195 315 I CB 1.305 39.338 38.000 0.054 0.000 1.350 315 I HN 0.255 nan 8.210 nan 0.000 0.464 316 V N 8.462 128.399 119.914 0.039 0.000 2.513 316 V HA 0.404 4.524 4.120 0.000 0.000 0.299 316 V C -2.209 173.927 176.094 0.070 0.000 1.035 316 V CA -1.995 60.359 62.300 0.090 0.000 0.889 316 V CB 2.013 33.833 31.823 -0.006 0.000 0.988 316 V HN 0.529 nan 8.190 nan 0.000 0.440 317 P HA 0.122 nan 4.420 nan 0.000 0.266 317 P C -0.856 176.351 177.300 -0.154 0.000 1.195 317 P CA 0.081 63.091 63.100 -0.150 0.000 0.768 317 P CB 0.338 31.881 31.700 -0.263 0.000 0.838 318 Q N 1.931 121.539 119.800 -0.321 0.000 2.304 318 Q HA 0.246 4.586 4.340 0.000 0.000 0.270 318 Q C -0.545 175.287 176.000 -0.281 0.000 1.035 318 Q CA -0.334 55.384 55.803 -0.142 0.000 0.781 318 Q CB 1.743 30.466 28.738 -0.024 0.000 1.261 318 Q HN 0.558 nan 8.270 nan 0.000 0.444 319 Y N -0.508 119.886 120.300 0.156 0.000 2.481 319 Y HA 0.249 4.799 4.550 0.000 0.000 0.247 319 Y C 1.453 177.402 175.900 0.081 0.000 1.151 319 Y CA 0.171 58.311 58.100 0.066 0.000 1.238 319 Y CB 1.205 39.665 38.460 -0.000 0.000 1.179 319 Y HN 0.950 nan 8.280 nan 0.000 0.524 320 G N 1.165 110.090 108.800 0.208 0.000 2.136 320 G HA2 -0.311 3.649 3.960 0.000 0.000 0.242 320 G HA3 -0.311 3.649 3.960 0.000 0.000 0.242 320 G C -0.386 174.619 174.900 0.174 0.000 0.989 320 G CA 0.343 45.540 45.100 0.163 0.000 0.682 320 G HN 0.421 nan 8.290 nan 0.000 0.522 321 D N -0.635 119.904 120.400 0.231 0.000 2.277 321 D HA 0.509 5.149 4.640 0.000 0.000 0.250 321 D C 1.705 178.115 176.300 0.182 0.000 1.032 321 D CA 0.092 54.220 54.000 0.214 0.000 0.947 321 D CB 0.618 41.590 40.800 0.287 0.000 1.159 321 D HN 0.328 nan 8.370 nan 0.000 0.460 322 E N 1.007 121.291 120.200 0.139 0.000 2.209 322 E HA -0.260 4.090 4.350 0.000 0.000 0.196 322 E C 0.619 177.283 176.600 0.107 0.000 0.993 322 E CA 1.228 57.690 56.400 0.104 0.000 0.819 322 E CB -0.322 29.424 29.700 0.077 0.000 0.745 322 E HN 0.441 nan 8.360 nan 0.000 0.477 323 N N 0.354 119.152 118.700 0.162 0.000 2.383 323 N HA -0.040 4.700 4.740 0.000 0.000 0.192 323 N C 0.396 175.913 175.510 0.011 0.000 1.141 323 N CA 0.069 53.191 53.050 0.120 0.000 0.851 323 N CB 0.186 38.798 38.487 0.208 0.000 0.976 323 N HN 0.158 nan 8.380 nan 0.000 0.465 324 D N 1.169 121.636 120.400 0.111 0.000 2.104 324 D HA -0.174 4.467 4.640 0.000 0.000 0.194 324 D C 1.899 178.136 176.300 -0.104 0.000 0.994 324 D CA 1.084 55.106 54.000 0.037 0.000 0.830 324 D CB 0.042 40.921 40.800 0.131 0.000 0.959 324 D HN 0.212 nan 8.370 nan 0.000 0.452 325 R N -0.153 120.317 120.500 -0.049 0.000 2.075 325 R HA -0.084 4.256 4.340 0.000 0.000 0.232 325 R C 2.243 178.490 176.300 -0.090 0.000 1.126 325 R CA 0.533 56.599 56.100 -0.056 0.000 0.963 325 R CB -0.367 29.921 30.300 -0.020 0.000 0.858 325 R HN 0.103 nan 8.270 nan 0.000 0.435 326 L N 0.827 121.996 121.223 -0.091 0.000 2.043 326 L HA -0.147 4.193 4.340 0.000 0.000 0.212 326 L C 2.184 178.958 176.870 -0.160 0.000 1.075 326 L CA 2.219 57.003 54.840 -0.093 0.000 0.752 326 L CB -0.783 41.243 42.059 -0.054 0.000 0.891 326 L HN 0.244 nan 8.230 nan 0.000 0.432 327 A N -0.509 122.113 122.820 -0.330 0.000 1.883 327 A HA -0.199 4.121 4.320 0.000 0.000 0.217 327 A C 2.274 179.716 177.584 -0.236 0.000 1.186 327 A CA 2.100 53.874 52.037 -0.438 0.000 0.624 327 A CB -0.955 17.361 19.000 -1.141 0.000 0.822 327 A HN 0.517 nan 8.150 nan 0.000 0.444 328 L N -0.824 120.283 121.223 -0.194 0.000 2.042 328 L HA -0.233 4.107 4.340 0.000 0.000 0.210 328 L C 2.624 179.439 176.870 -0.091 0.000 1.076 328 L CA 1.784 56.551 54.840 -0.122 0.000 0.749 328 L CB -0.744 41.264 42.059 -0.085 0.000 0.893 328 L HN 0.502 nan 8.230 nan 0.000 0.432 329 E N -0.171 119.981 120.200 -0.079 0.000 2.051 329 E HA -0.262 4.089 4.350 0.000 0.000 0.192 329 E C 2.267 178.837 176.600 -0.049 0.000 0.991 329 E CA 1.230 57.599 56.400 -0.052 0.000 0.799 329 E CB -0.089 29.586 29.700 -0.043 0.000 0.748 329 E HN 0.553 nan 8.360 nan 0.000 0.449 330 Q N 0.217 119.983 119.800 -0.058 0.000 2.079 330 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 330 Q C 2.376 178.346 176.000 -0.051 0.000 0.974 330 Q CA 1.255 57.035 55.803 -0.038 0.000 0.840 330 Q CB 0.047 28.771 28.738 -0.022 0.000 0.898 330 Q HN 0.154 nan 8.270 nan 0.000 0.430 331 V N 0.783 120.648 119.914 -0.082 0.000 2.427 331 V HA -0.265 3.855 4.120 0.000 0.000 0.248 331 V C 2.245 178.331 176.094 -0.013 0.000 1.051 331 V CA 1.884 64.123 62.300 -0.103 0.000 1.048 331 V CB -0.524 31.142 31.823 -0.262 0.000 0.666 331 V HN 0.326 nan 8.190 nan 0.000 0.456 332 Q N 1.208 120.989 119.800 -0.031 0.000 2.096 332 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 332 Q C 2.271 178.267 176.000 -0.007 0.000 0.982 332 Q CA 2.707 58.508 55.803 -0.003 0.000 0.850 332 Q CB -0.665 28.062 28.738 -0.018 0.000 0.901 332 Q HN 0.775 nan 8.270 nan 0.000 0.422 333 T N -2.214 112.320 114.554 -0.033 0.000 2.915 333 T HA -0.100 4.250 4.350 0.000 0.000 0.269 333 T C 1.763 176.397 174.700 -0.109 0.000 1.071 333 T CA 1.335 63.410 62.100 -0.042 0.000 1.132 333 T CB -0.234 68.624 68.868 -0.018 0.000 0.878 333 T HN 0.302 nan 8.240 nan 0.000 0.479 334 M N -0.010 119.464 119.600 -0.210 0.000 2.229 334 M HA 0.208 4.688 4.480 0.000 0.000 0.264 334 M C -0.014 175.834 176.300 -0.753 0.000 1.063 334 M CA 1.235 56.193 55.300 -0.570 0.000 1.114 334 M CB -0.057 32.106 32.600 -0.729 0.000 1.387 334 M HN 0.216 nan 8.290 nan 0.000 0.420 335 F N -0.180 119.682 119.950 -0.147 0.000 2.531 335 F HA 0.306 4.833 4.527 0.000 0.000 0.333 335 F C -1.758 173.988 175.800 -0.090 0.000 1.292 335 F CA -2.028 55.900 58.000 -0.120 0.000 1.184 335 F CB 0.158 39.078 39.000 -0.133 0.000 1.426 335 F HN -0.101 nan 8.300 nan 0.000 0.559 336 P HA -0.146 nan 4.420 nan 0.000 0.220 336 P C 0.469 177.790 177.300 0.034 0.000 1.148 336 P CA 1.461 64.573 63.100 0.021 0.000 0.803 336 P CB 0.445 32.142 31.700 -0.004 0.000 0.782 337 D N -0.778 119.652 120.400 0.049 0.000 2.363 337 D HA 0.104 4.744 4.640 0.000 0.000 0.214 337 D C 0.607 176.930 176.300 0.037 0.000 1.093 337 D CA 0.309 54.333 54.000 0.041 0.000 0.837 337 D CB 0.510 41.333 40.800 0.038 0.000 0.948 337 D HN 0.295 nan 8.370 nan 0.000 0.507 338 K N 0.831 121.252 120.400 0.035 0.000 2.123 338 K HA 0.315 4.635 4.320 0.000 0.000 0.248 338 K C 0.190 176.766 176.600 -0.041 0.000 0.969 338 K CA -0.715 55.550 56.287 -0.037 0.000 0.882 338 K CB 2.236 34.660 32.500 -0.126 0.000 1.080 338 K HN -0.230 nan 8.250 nan 0.000 0.441 339 K N 2.827 123.190 120.400 -0.061 0.000 2.276 339 K HA 0.175 4.495 4.320 0.000 0.000 0.285 339 K C -0.597 175.954 176.600 -0.082 0.000 1.062 339 K CA -0.496 55.800 56.287 0.016 0.000 0.918 339 K CB 0.469 33.111 32.500 0.237 0.000 1.055 339 K HN 0.369 nan 8.250 nan 0.000 0.477 340 I N 5.478 126.020 120.570 -0.046 0.000 2.315 340 I HA 0.193 4.363 4.170 0.000 0.000 0.291 340 I C -0.320 175.786 176.117 -0.017 0.000 1.006 340 I CA -0.794 60.454 61.300 -0.086 0.000 1.265 340 I CB 1.096 39.044 38.000 -0.086 0.000 1.387 340 I HN 0.296 nan 8.210 nan 0.000 0.475 341 V N 5.705 125.614 119.914 -0.008 0.000 2.378 341 V HA 0.583 4.703 4.120 0.000 0.000 0.288 341 V C 0.695 176.797 176.094 0.013 0.000 1.016 341 V CA -0.676 61.652 62.300 0.046 0.000 0.840 341 V CB 1.591 33.503 31.823 0.149 0.000 0.994 341 V HN 0.910 nan 8.190 nan 0.000 0.431 342 G N 3.534 112.336 108.800 0.004 0.000 2.415 342 G HA2 0.565 4.525 3.960 0.000 0.000 0.269 342 G HA3 0.565 4.525 3.960 0.000 0.000 0.269 342 G C -0.827 174.072 174.900 -0.001 0.000 1.209 342 G CA -0.261 44.836 45.100 -0.004 0.000 0.835 342 G HN 0.572 nan 8.290 nan 0.000 0.534 343 V N 2.383 122.287 119.914 -0.017 0.000 2.709 343 V HA 0.248 4.369 4.120 0.000 0.000 0.308 343 V C -0.661 175.399 176.094 -0.056 0.000 1.062 343 V CA -1.435 60.850 62.300 -0.025 0.000 0.901 343 V CB 2.012 33.822 31.823 -0.022 0.000 1.003 343 V HN 0.673 nan 8.190 nan 0.000 0.425 344 N N 2.975 121.651 118.700 -0.041 0.000 2.416 344 N HA 0.166 4.906 4.740 0.000 0.000 0.271 344 N C 0.777 176.248 175.510 -0.066 0.000 1.245 344 N CA 0.218 53.239 53.050 -0.048 0.000 0.940 344 N CB 0.960 39.441 38.487 -0.011 0.000 1.175 344 N HN 0.942 nan 8.380 nan 0.000 0.483 345 T N -2.701 111.781 114.554 -0.120 0.000 3.288 345 T HA 0.072 4.422 4.350 0.000 0.000 0.293 345 T C 1.276 175.954 174.700 -0.037 0.000 1.008 345 T CA -0.427 61.619 62.100 -0.090 0.000 0.929 345 T CB -0.188 68.611 68.868 -0.115 0.000 1.152 345 T HN 0.116 nan 8.240 nan 0.000 0.517 346 V N 1.787 121.681 119.914 -0.034 0.000 2.469 346 V HA -0.154 3.967 4.120 0.000 0.000 0.251 346 V C 2.377 178.190 176.094 -0.469 0.000 1.064 346 V CA 1.972 64.211 62.300 -0.100 0.000 1.066 346 V CB -0.314 31.471 31.823 -0.064 0.000 0.667 346 V HN 0.473 nan 8.190 nan 0.000 0.461 347 E N -0.175 119.879 120.200 -0.243 0.000 2.204 347 E HA -0.128 4.222 4.350 0.000 0.000 0.195 347 E C 2.165 178.857 176.600 0.152 0.000 0.990 347 E CA 1.444 57.776 56.400 -0.113 0.000 0.821 347 E CB -0.306 29.400 29.700 0.011 0.000 0.750 347 E HN 0.601 nan 8.360 nan 0.000 0.477 348 V N 0.553 120.571 119.914 0.173 0.000 2.407 348 V HA -0.126 3.994 4.120 0.000 0.000 0.245 348 V C 2.441 178.862 176.094 0.544 0.000 1.041 348 V CA 0.954 63.512 62.300 0.431 0.000 1.040 348 V CB -0.406 31.559 31.823 0.238 0.000 0.671 348 V HN 0.073 nan 8.190 nan 0.000 0.455 349 V N -0.594 119.488 119.914 0.280 0.000 2.594 349 V HA -0.257 3.863 4.120 0.000 0.000 0.253 349 V C 2.168 178.420 176.094 0.263 0.000 1.069 349 V CA 1.831 64.283 62.300 0.253 0.000 1.082 349 V CB -0.556 31.390 31.823 0.205 0.000 0.680 349 V HN 0.633 nan 8.190 nan 0.000 0.469 350 Y N 0.083 120.569 120.300 0.309 0.000 2.315 350 Y HA -0.130 4.420 4.550 0.000 0.000 0.288 350 Y C 2.322 178.281 175.900 0.098 0.000 1.154 350 Y CA 0.604 58.843 58.100 0.231 0.000 1.229 350 Y CB -0.337 38.281 38.460 0.264 0.000 0.980 350 Y HN 0.414 nan 8.280 nan 0.000 0.540 351 G N -1.261 107.684 108.800 0.242 0.000 3.042 351 G HA2 0.325 4.285 3.960 0.000 0.000 0.212 351 G HA3 0.325 4.285 3.960 0.000 0.000 0.212 351 G C 1.196 176.076 174.900 -0.033 0.000 1.166 351 G CA 0.435 45.374 45.100 -0.268 0.000 0.767 351 G HN 0.483 nan 8.290 nan 0.000 0.546 352 G N -2.171 106.647 108.800 0.030 0.000 2.192 352 G HA2 0.325 4.285 3.960 0.000 0.000 0.193 352 G HA3 0.325 4.285 3.960 0.000 0.000 0.193 352 G C 0.449 175.149 174.900 -0.333 0.000 0.999 352 G CA 0.179 45.126 45.100 -0.256 0.000 0.659 352 G HN 1.479 nan 8.290 nan 0.000 0.503 353 G N -0.807 108.003 108.800 0.017 0.000 2.570 353 G HA2 0.654 4.614 3.960 0.000 0.000 0.310 353 G HA3 0.654 4.614 3.960 0.000 0.000 0.310 353 G C -0.943 174.212 174.900 0.426 0.000 1.266 353 G CA 0.521 45.690 45.100 0.114 0.000 0.825 353 G HN 0.696 nan 8.290 nan 0.000 0.483 354 N N -2.425 116.522 118.700 0.410 0.000 3.633 354 N HA 0.411 5.151 4.740 0.000 0.000 0.344 354 N C 1.527 177.160 175.510 0.206 0.000 1.627 354 N CA -0.620 52.615 53.050 0.309 0.000 0.754 354 N CB 0.600 39.258 38.487 0.285 0.000 2.450 354 N HN 0.276 nan 8.380 nan 0.000 0.592 355 I N 0.384 121.025 120.570 0.119 0.000 2.208 355 I HA -0.226 3.944 4.170 0.000 0.000 0.245 355 I C 1.389 177.568 176.117 0.105 0.000 1.097 355 I CA 1.133 62.459 61.300 0.043 0.000 1.363 355 I CB -0.420 37.619 38.000 0.064 0.000 1.051 355 I HN 0.487 nan 8.210 nan 0.000 0.413 359 T N -1.162 113.396 114.554 0.006 0.000 2.916 359 T HA 0.788 5.138 4.350 0.000 0.000 0.292 359 T C -0.782 173.945 174.700 0.045 0.000 1.064 359 T CA -0.572 61.547 62.100 0.032 0.000 1.011 359 T CB 2.665 71.532 68.868 -0.002 0.000 1.152 359 T HN 0.263 nan 8.240 nan 0.000 0.510 360 Q N 1.813 121.705 119.800 0.152 0.000 2.275 360 Q HA 0.306 4.646 4.340 0.000 0.000 0.258 360 Q C -0.959 175.235 176.000 0.323 0.000 0.960 360 Q CA -0.606 55.314 55.803 0.194 0.000 0.801 360 Q CB 1.661 30.526 28.738 0.212 0.000 1.302 360 Q HN 0.789 nan 8.270 nan 0.000 0.433 361 Q N 2.237 122.190 119.800 0.256 0.000 2.368 361 Q HA 0.282 4.622 4.340 0.000 0.000 0.237 361 Q C -0.901 175.321 176.000 0.370 0.000 0.987 361 Q CA -0.225 55.732 55.803 0.257 0.000 0.896 361 Q CB 1.367 30.203 28.738 0.164 0.000 1.241 361 Q HN 0.736 nan 8.270 nan 0.000 0.485 362 E N 2.688 123.019 120.200 0.218 0.000 2.185 362 E HA 0.392 4.742 4.350 0.000 0.000 0.261 362 E C -2.429 174.132 176.600 -0.067 0.000 0.879 362 E CA -2.462 53.900 56.400 -0.064 0.000 0.756 362 E CB 1.722 31.293 29.700 -0.214 0.000 1.152 362 E HN 0.445 nan 8.360 nan 0.000 0.416 363 P HA 0.068 nan 4.420 nan 0.000 0.274 363 P C -0.844 176.439 177.300 -0.029 0.000 1.231 363 P CA -0.271 62.832 63.100 0.005 0.000 0.790 363 P CB 0.874 32.607 31.700 0.055 0.000 0.951 364 K N 2.015 122.412 120.400 -0.006 0.000 2.382 364 K HA 0.116 4.436 4.320 0.000 0.000 0.275 364 K C 0.705 177.309 176.600 0.007 0.000 1.009 364 K CA -0.017 56.267 56.287 -0.005 0.000 0.970 364 K CB 0.327 32.830 32.500 0.005 0.000 0.934 364 K HN 0.359 nan 8.250 nan 0.000 0.479 365 R N 1.068 121.573 120.500 0.010 0.000 2.590 365 R HA 0.150 4.490 4.340 0.000 0.000 0.274 365 R C -0.446 175.862 176.300 0.014 0.000 1.061 365 R CA -0.179 55.936 56.100 0.025 0.000 1.081 365 R CB 0.512 30.832 30.300 0.032 0.000 0.984 365 R HN 0.236 nan 8.270 nan 0.000 0.448 366 V N 1.386 121.304 119.914 0.005 0.000 2.686 366 V HA 0.559 4.679 4.120 0.000 0.000 0.306 366 V C 0.761 176.836 176.094 -0.031 0.000 1.065 366 V CA 0.147 62.441 62.300 -0.011 0.000 0.894 366 V CB 1.733 33.548 31.823 -0.014 0.000 1.004 366 V HN 1.054 nan 8.190 nan 0.000 0.424 367 G N 2.776 111.558 108.800 -0.030 0.000 2.211 367 G HA2 0.345 4.305 3.960 0.000 0.000 0.201 367 G HA3 0.345 4.305 3.960 0.000 0.000 0.201 367 G C 0.620 175.512 174.900 -0.013 0.000 0.997 367 G CA 0.067 45.137 45.100 -0.050 0.000 0.652 367 G HN 2.297 nan 8.290 nan 0.000 0.500 368 G N 0.000 108.807 108.800 0.012 0.000 5.446 368 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 368 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 368 G CA 0.000 45.108 45.100 0.014 0.000 0.502 368 G HN 0.000 nan 8.290 nan 0.000 0.925