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 1z53_1_A DATA FIRST_RESID 2 DATA SEQUENCE TPLVHVASVE KGRSYEDFQK VYNAIALKLR EDDEYDNYIG YGPVLVRLAW DATA SEQUENCE HTSGTWDKHD NTGGSYGGTY RFKKEFNDPS NAGLQNGFKF LEPIHKEFPW DATA SEQUENCE ISSGDLFSLG GVTAVQEMQG PKIPWRCGRV DTPEDTTPDN GRLPDADKDA DATA SEQUENCE DYVRTFFQRL NMNDREVVAL MGAHALGKTH LKNSGYEGPW GAANNVFTNE DATA SEQUENCE FYLNLLNEDW KLEKNDANNE QWDSKSGYMM LPTDYSLIQD PKYLSIVKEY DATA SEQUENCE ANDQDKFFKD FSKAFEKLLE NGITFPKDAP SPFIFKTLEE QGL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.674 174.700 -0.043 0.000 1.109 2 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 2 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 3 P HA 0.415 nan 4.420 nan 0.000 0.276 3 P C -0.681 176.556 177.300 -0.106 0.000 1.230 3 P CA -0.787 62.269 63.100 -0.073 0.000 0.776 3 P CB 0.430 32.090 31.700 -0.066 0.000 0.888 4 L N 3.048 124.169 121.223 -0.169 0.000 2.360 4 L HA 0.214 4.558 4.340 0.005 0.000 0.276 4 L C 0.462 177.115 176.870 -0.362 0.000 1.121 4 L CA -0.546 54.121 54.840 -0.287 0.000 0.845 4 L CB -0.149 41.681 42.059 -0.381 0.000 1.143 4 L HN 0.121 nan 8.230 nan 0.000 0.452 5 V N 3.865 123.601 119.914 -0.296 0.000 2.439 5 V HA 0.273 4.396 4.120 0.005 0.000 0.282 5 V C 0.024 175.898 176.094 -0.367 0.000 1.039 5 V CA -0.586 61.543 62.300 -0.284 0.000 0.913 5 V CB 1.076 32.808 31.823 -0.153 0.000 0.983 5 V HN 0.597 nan 8.190 nan 0.000 0.460 6 H N 3.561 122.411 119.070 -0.366 0.000 2.638 6 H HA 0.437 4.996 4.556 0.005 0.000 0.303 6 H C -0.543 174.418 175.328 -0.612 0.000 1.034 6 H CA -0.457 55.142 56.048 -0.750 0.000 1.225 6 H CB 1.603 30.537 29.762 -1.380 0.000 1.394 6 H HN 0.372 nan 8.280 nan 0.000 0.477 7 V N 2.552 122.342 119.914 -0.206 0.000 2.407 7 V HA 0.351 4.474 4.120 0.005 0.000 0.278 7 V C 0.879 176.984 176.094 0.018 0.000 1.037 7 V CA -1.014 61.215 62.300 -0.117 0.000 0.900 7 V CB 1.146 32.943 31.823 -0.044 0.000 0.983 7 V HN 0.877 nan 8.190 nan 0.000 0.459 8 A N 3.996 126.748 122.820 -0.113 0.000 2.520 8 A HA 0.432 4.755 4.320 0.005 0.000 0.245 8 A C 0.510 178.122 177.584 0.046 0.000 1.072 8 A CA 0.334 52.348 52.037 -0.039 0.000 0.761 8 A CB 0.256 19.091 19.000 -0.276 0.000 1.004 8 A HN 0.876 nan 8.150 nan 0.000 0.499 9 S N 2.532 118.279 115.700 0.079 0.000 2.774 9 S HA 0.436 4.909 4.470 0.005 0.000 0.297 9 S C -0.480 174.184 174.600 0.108 0.000 1.143 9 S CA -0.613 57.640 58.200 0.087 0.000 1.090 9 S CB 0.456 63.712 63.200 0.093 0.000 1.019 9 S HN 0.748 nan 8.310 nan 0.000 0.482 10 V N 5.014 125.005 119.914 0.127 0.000 2.617 10 V HA 0.056 4.179 4.120 0.005 0.000 0.304 10 V C 0.498 176.720 176.094 0.213 0.000 1.040 10 V CA -0.021 62.396 62.300 0.195 0.000 1.149 10 V CB -0.122 31.819 31.823 0.196 0.000 0.914 10 V HN 0.826 nan 8.190 nan 0.000 0.487 11 E N 3.197 123.583 120.200 0.310 0.000 2.608 11 E HA -0.003 4.350 4.350 0.005 0.000 0.259 11 E C 0.168 176.856 176.600 0.148 0.000 0.951 11 E CA 0.062 56.626 56.400 0.274 0.000 0.945 11 E CB 0.081 30.051 29.700 0.451 0.000 0.916 11 E HN 0.518 nan 8.360 nan 0.000 0.477 12 K N 2.048 122.501 120.400 0.090 0.000 2.453 12 K HA 0.108 4.431 4.320 0.005 0.000 0.280 12 K C 0.990 177.574 176.600 -0.027 0.000 1.045 12 K CA 1.160 57.472 56.287 0.040 0.000 1.059 12 K CB -0.209 32.310 32.500 0.032 0.000 0.901 12 K HN 0.639 nan 8.250 nan 0.000 0.475 13 G N 3.475 112.270 108.800 -0.008 0.000 2.184 13 G HA2 -0.272 3.691 3.960 0.005 0.000 0.264 13 G HA3 -0.272 3.691 3.960 0.005 0.000 0.264 13 G C -0.061 174.794 174.900 -0.075 0.000 0.975 13 G CA 0.210 45.287 45.100 -0.039 0.000 0.642 13 G HN 0.560 nan 8.290 nan 0.000 0.536 14 R N 0.602 121.058 120.500 -0.073 0.000 2.500 14 R HA 0.726 5.069 4.340 0.005 0.000 0.275 14 R C 0.633 177.009 176.300 0.127 0.000 1.051 14 R CA 0.513 56.523 56.100 -0.150 0.000 1.088 14 R CB 1.380 31.465 30.300 -0.359 0.000 1.063 14 R HN 0.775 nan 8.270 nan 0.000 0.511 15 S N -0.288 115.474 115.700 0.103 0.000 2.794 15 S HA 0.169 4.642 4.470 0.005 0.000 0.299 15 S C 0.793 175.501 174.600 0.180 0.000 1.179 15 S CA -0.829 57.519 58.200 0.247 0.000 0.838 15 S CB 0.517 63.803 63.200 0.142 0.000 1.206 15 S HN 0.696 nan 8.310 nan 0.000 0.523 16 Y N 0.946 121.134 120.300 -0.187 0.000 2.139 16 Y HA -0.211 4.342 4.550 0.005 0.000 0.282 16 Y C 2.543 178.374 175.900 -0.115 0.000 1.179 16 Y CA 2.506 60.296 58.100 -0.517 0.000 1.161 16 Y CB -0.109 38.107 38.460 -0.407 0.000 0.970 16 Y HN 0.908 nan 8.280 nan 0.000 0.511 17 E N -0.049 120.115 120.200 -0.060 0.000 2.110 17 E HA -0.239 4.114 4.350 0.005 0.000 0.193 17 E C 1.572 178.071 176.600 -0.167 0.000 0.988 17 E CA 1.519 57.840 56.400 -0.133 0.000 0.804 17 E CB -0.239 29.446 29.700 -0.025 0.000 0.745 17 E HN 0.634 nan 8.360 nan 0.000 0.458 18 D N -0.211 120.078 120.400 -0.185 0.000 2.097 18 D HA -0.168 4.475 4.640 0.005 0.000 0.195 18 D C 1.822 177.983 176.300 -0.232 0.000 0.989 18 D CA 1.177 55.015 54.000 -0.270 0.000 0.827 18 D CB -0.341 40.073 40.800 -0.643 0.000 0.966 18 D HN 0.295 nan 8.370 nan 0.000 0.456 19 F N 0.830 120.758 119.950 -0.037 0.000 2.259 19 F HA -0.093 4.437 4.527 0.005 0.000 0.298 19 F C 2.677 178.148 175.800 -0.548 0.000 1.088 19 F CA 0.411 58.331 58.000 -0.134 0.000 1.358 19 F CB -0.224 38.881 39.000 0.175 0.000 1.040 19 F HN -0.146 nan 8.300 nan 0.000 0.505 20 Q N 1.229 120.826 119.800 -0.338 0.000 2.124 20 Q HA -0.176 4.167 4.340 0.005 0.000 0.202 20 Q C 1.852 177.669 176.000 -0.304 0.000 0.977 20 Q CA 1.704 57.247 55.803 -0.434 0.000 0.850 20 Q CB -0.185 28.301 28.738 -0.420 0.000 0.901 20 Q HN 0.277 nan 8.270 nan 0.000 0.429 21 K N -0.931 119.314 120.400 -0.257 0.000 2.097 21 K HA -0.084 4.239 4.320 0.005 0.000 0.205 21 K C 1.957 178.286 176.600 -0.451 0.000 1.050 21 K CA 1.361 57.523 56.287 -0.208 0.000 0.938 21 K CB -0.018 32.448 32.500 -0.056 0.000 0.718 21 K HN 0.077 nan 8.250 nan 0.000 0.442 22 V N 0.678 120.139 119.914 -0.755 0.000 2.307 22 V HA -0.280 3.843 4.120 0.005 0.000 0.245 22 V C 2.014 177.790 176.094 -0.531 0.000 1.045 22 V CA 1.695 63.419 62.300 -0.960 0.000 1.024 22 V CB -0.667 30.613 31.823 -0.906 0.000 0.651 22 V HN 0.276 nan 8.190 nan 0.000 0.449 23 Y N 2.017 121.926 120.300 -0.652 0.000 2.069 23 Y HA -0.364 4.189 4.550 0.005 0.000 0.278 23 Y C 2.591 178.297 175.900 -0.324 0.000 1.175 23 Y CA 2.457 60.220 58.100 -0.561 0.000 1.134 23 Y CB -0.287 37.689 38.460 -0.807 0.000 0.965 23 Y HN 0.292 nan 8.280 nan 0.000 0.498 24 N N 0.336 119.034 118.700 -0.004 0.000 2.166 24 N HA -0.164 4.579 4.740 0.005 0.000 0.186 24 N C 1.919 177.398 175.510 -0.052 0.000 1.019 24 N CA 1.416 54.485 53.050 0.032 0.000 0.856 24 N CB -0.823 37.686 38.487 0.037 0.000 0.993 24 N HN 0.562 nan 8.380 nan 0.000 0.426 25 A N 0.962 123.736 122.820 -0.075 0.000 1.902 25 A HA -0.059 4.264 4.320 0.005 0.000 0.217 25 A C 2.295 179.824 177.584 -0.092 0.000 1.181 25 A CA 0.911 52.933 52.037 -0.024 0.000 0.623 25 A CB -0.651 18.432 19.000 0.138 0.000 0.818 25 A HN 0.225 nan 8.150 nan 0.000 0.443 26 I N -0.253 120.223 120.570 -0.157 0.000 2.226 26 I HA -0.273 3.900 4.170 0.005 0.000 0.245 26 I C 2.952 179.035 176.117 -0.056 0.000 1.100 26 I CA 1.096 62.341 61.300 -0.091 0.000 1.374 26 I CB -0.331 37.561 38.000 -0.180 0.000 1.057 26 I HN 0.348 nan 8.210 nan 0.000 0.413 27 A N 0.774 123.477 122.820 -0.194 0.000 1.930 27 A HA -0.126 4.197 4.320 0.005 0.000 0.217 27 A C 2.290 179.860 177.584 -0.023 0.000 1.175 27 A CA 1.345 53.293 52.037 -0.148 0.000 0.627 27 A CB -0.765 18.116 19.000 -0.198 0.000 0.815 27 A HN 0.375 nan 8.150 nan 0.000 0.443 28 L N -0.853 120.359 121.223 -0.018 0.000 2.093 28 L HA -0.135 4.208 4.340 0.005 0.000 0.208 28 L C 2.593 179.469 176.870 0.011 0.000 1.085 28 L CA 1.719 56.561 54.840 0.005 0.000 0.755 28 L CB -0.307 41.750 42.059 -0.004 0.000 0.904 28 L HN 0.412 nan 8.230 nan 0.000 0.435 29 K N 0.484 120.875 120.400 -0.015 0.000 2.148 29 K HA -0.137 4.187 4.320 0.005 0.000 0.204 29 K C 2.148 178.859 176.600 0.186 0.000 1.050 29 K CA 0.963 57.219 56.287 -0.051 0.000 0.942 29 K CB 0.017 32.277 32.500 -0.400 0.000 0.724 29 K HN 0.228 nan 8.250 nan 0.000 0.446 30 L N 0.590 121.989 121.223 0.294 0.000 2.042 30 L HA -0.193 4.150 4.340 0.005 0.000 0.210 30 L C 2.809 179.784 176.870 0.174 0.000 1.076 30 L CA 1.368 56.360 54.840 0.254 0.000 0.749 30 L CB -0.387 41.729 42.059 0.095 0.000 0.893 30 L HN 0.262 nan 8.230 nan 0.000 0.432 31 R N 0.134 120.704 120.500 0.116 0.000 2.073 31 R HA -0.209 4.134 4.340 0.005 0.000 0.229 31 R C 2.187 178.548 176.300 0.103 0.000 1.120 31 R CA 1.616 57.775 56.100 0.098 0.000 0.967 31 R CB 0.016 30.358 30.300 0.070 0.000 0.862 31 R HN 0.204 nan 8.270 nan 0.000 0.436 32 E N 0.957 121.211 120.200 0.089 0.000 2.072 32 E HA -0.114 4.239 4.350 0.005 0.000 0.190 32 E C -0.039 176.622 176.600 0.102 0.000 0.982 32 E CA 1.348 57.791 56.400 0.072 0.000 0.803 32 E CB 0.035 29.751 29.700 0.027 0.000 0.755 32 E HN 0.227 nan 8.360 nan 0.000 0.453 33 D N 1.401 121.894 120.400 0.155 0.000 3.057 33 D HA -0.002 4.641 4.640 0.005 0.000 0.246 33 D C 0.018 176.467 176.300 0.250 0.000 1.238 33 D CA 0.181 54.317 54.000 0.226 0.000 0.949 33 D CB 0.116 41.106 40.800 0.317 0.000 1.086 33 D HN 0.369 nan 8.370 nan 0.000 0.487 34 D N 0.257 120.739 120.400 0.138 0.000 2.317 34 D HA -0.173 4.470 4.640 0.005 0.000 0.211 34 D C 1.371 177.610 176.300 -0.103 0.000 0.966 34 D CA 0.510 54.571 54.000 0.101 0.000 0.876 34 D CB 0.164 41.056 40.800 0.153 0.000 0.927 34 D HN 0.269 nan 8.370 nan 0.000 0.519 35 E N 0.611 120.632 120.200 -0.298 0.000 2.358 35 E HA -0.163 4.190 4.350 0.005 0.000 0.195 35 E C 0.548 176.843 176.600 -0.508 0.000 1.010 35 E CA -0.300 55.570 56.400 -0.883 0.000 0.856 35 E CB -1.355 27.998 29.700 -0.578 0.000 0.795 35 E HN 0.496 nan 8.360 nan 0.000 0.504 36 Y N 3.024 123.121 120.300 -0.337 0.000 2.811 36 Y HA -0.004 4.549 4.550 0.005 0.000 0.334 36 Y C 0.187 175.909 175.900 -0.297 0.000 1.247 36 Y CA 1.021 58.899 58.100 -0.370 0.000 1.526 36 Y CB 0.272 38.260 38.460 -0.785 0.000 1.284 36 Y HN -0.023 nan 8.280 nan 0.000 0.586 37 D N 5.014 124.842 120.400 -0.953 0.000 2.746 37 D HA -0.298 4.345 4.640 0.005 0.000 0.241 37 D C -0.514 175.626 176.300 -0.265 0.000 1.140 37 D CA 1.386 54.965 54.000 -0.702 0.000 0.707 37 D CB -1.406 38.891 40.800 -0.839 0.000 1.034 37 D HN 0.836 nan 8.370 nan 0.000 0.423 38 N N 0.358 118.959 118.700 -0.165 0.000 2.727 38 N HA -0.296 4.447 4.740 0.005 0.000 0.249 38 N C 0.004 175.625 175.510 0.184 0.000 1.048 38 N CA 1.340 54.415 53.050 0.042 0.000 0.714 38 N CB -1.425 37.086 38.487 0.040 0.000 0.959 38 N HN 0.662 nan 8.380 nan 0.000 0.544 39 Y N -3.270 117.008 120.300 -0.038 0.000 4.729 39 Y HA -0.299 4.254 4.550 0.005 0.000 0.239 39 Y C 1.670 177.578 175.900 0.013 0.000 1.043 39 Y CA 0.893 58.996 58.100 0.006 0.000 2.045 39 Y CB -2.096 36.374 38.460 0.018 0.000 1.599 39 Y HN 0.400 nan 8.280 nan 0.000 0.655 40 I N -0.210 120.401 120.570 0.067 0.000 2.315 40 I HA -0.015 4.158 4.170 0.005 0.000 0.248 40 I C 1.777 177.944 176.117 0.083 0.000 1.117 40 I CA 1.361 62.700 61.300 0.066 0.000 1.404 40 I CB -0.518 37.503 38.000 0.035 0.000 1.071 40 I HN 0.548 nan 8.210 nan 0.000 0.419 41 G N -0.392 108.450 108.800 0.070 0.000 2.756 41 G HA2 -0.292 3.671 3.960 0.005 0.000 0.678 41 G HA3 -0.292 3.671 3.960 0.005 0.000 0.678 41 G C -0.203 174.785 174.900 0.147 0.000 1.349 41 G CA -0.280 44.895 45.100 0.124 0.000 0.847 41 G HN 0.161 nan 8.290 nan 0.000 0.548 42 Y N 1.598 121.914 120.300 0.028 0.000 2.529 42 Y HA 0.209 4.762 4.550 0.005 0.000 0.290 42 Y C 2.767 178.519 175.900 -0.246 0.000 1.177 42 Y CA 1.489 59.442 58.100 -0.245 0.000 1.305 42 Y CB 0.047 38.079 38.460 -0.713 0.000 1.047 42 Y HN 0.793 nan 8.280 nan 0.000 0.522 43 G N 1.472 110.270 108.800 -0.003 0.000 2.514 43 G HA2 -0.248 3.715 3.960 0.005 0.000 0.217 43 G HA3 -0.248 3.715 3.960 0.005 0.000 0.217 43 G C -0.592 174.313 174.900 0.009 0.000 1.198 43 G CA 0.910 45.992 45.100 -0.029 0.000 0.780 43 G HN 0.271 nan 8.290 nan 0.000 0.565 44 P HA -0.055 nan 4.420 nan 0.000 0.215 44 P C 2.136 179.498 177.300 0.103 0.000 1.153 44 P CA 0.721 63.876 63.100 0.092 0.000 0.853 44 P CB -0.152 31.624 31.700 0.127 0.000 0.788 45 V N -0.582 119.396 119.914 0.106 0.000 2.515 45 V HA -0.192 3.931 4.120 0.005 0.000 0.250 45 V C 2.106 178.210 176.094 0.017 0.000 1.058 45 V CA 1.552 63.902 62.300 0.083 0.000 1.064 45 V CB -1.055 30.833 31.823 0.109 0.000 0.675 45 V HN 0.007 nan 8.190 nan 0.000 0.461 46 L N -0.936 120.268 121.223 -0.032 0.000 2.093 46 L HA -0.112 4.231 4.340 0.005 0.000 0.208 46 L C 2.444 179.352 176.870 0.062 0.000 1.085 46 L CA 1.192 56.003 54.840 -0.049 0.000 0.755 46 L CB -0.581 41.386 42.059 -0.154 0.000 0.904 46 L HN 0.234 nan 8.230 nan 0.000 0.435 47 V N -0.153 119.823 119.914 0.104 0.000 2.307 47 V HA -0.276 3.847 4.120 0.005 0.000 0.245 47 V C 2.657 178.927 176.094 0.294 0.000 1.045 47 V CA 1.784 64.211 62.300 0.213 0.000 1.024 47 V CB -0.666 31.231 31.823 0.123 0.000 0.651 47 V HN 0.457 nan 8.190 nan 0.000 0.449 48 R N -0.221 120.413 120.500 0.222 0.000 2.091 48 R HA -0.195 4.148 4.340 0.005 0.000 0.238 48 R C 2.304 178.680 176.300 0.128 0.000 1.136 48 R CA 1.846 58.105 56.100 0.265 0.000 0.959 48 R CB -0.378 29.998 30.300 0.126 0.000 0.856 48 R HN 0.439 nan 8.270 nan 0.000 0.437 49 L N 0.806 122.029 121.223 -0.001 0.000 2.017 49 L HA -0.091 4.252 4.340 0.005 0.000 0.208 49 L C 2.308 179.176 176.870 -0.004 0.000 1.073 49 L CA 2.210 56.965 54.840 -0.142 0.000 0.745 49 L CB -0.766 41.164 42.059 -0.216 0.000 0.894 49 L HN 0.246 nan 8.230 nan 0.000 0.432 50 A N -0.510 122.405 122.820 0.159 0.000 1.908 50 A HA -0.292 4.031 4.320 0.005 0.000 0.218 50 A C 2.297 180.074 177.584 0.321 0.000 1.181 50 A CA 1.879 54.059 52.037 0.238 0.000 0.627 50 A CB -1.475 17.704 19.000 0.299 0.000 0.818 50 A HN 0.828 nan 8.150 nan 0.000 0.445 51 W N -0.049 121.407 121.300 0.259 0.000 2.379 51 W HA -0.191 4.472 4.660 0.005 0.000 0.307 51 W C 1.920 178.616 176.519 0.295 0.000 1.200 51 W CA 1.707 59.235 57.345 0.304 0.000 1.297 51 W CB -0.601 29.085 29.460 0.377 0.000 1.140 51 W HN 0.566 nan 8.180 nan 0.000 0.507 52 H N 0.114 119.005 119.070 -0.298 0.000 2.423 52 H HA -0.128 4.431 4.556 0.005 0.000 0.297 52 H C 2.402 177.596 175.328 -0.222 0.000 1.075 52 H CA 1.943 57.702 56.048 -0.482 0.000 1.342 52 H CB -0.008 29.555 29.762 -0.331 0.000 1.395 52 H HN 0.204 nan 8.280 nan 0.000 0.530 53 T N -2.307 112.255 114.554 0.014 0.000 3.023 53 T HA 0.002 4.355 4.350 0.005 0.000 0.266 53 T C 2.055 176.833 174.700 0.129 0.000 1.093 53 T CA 0.856 62.999 62.100 0.072 0.000 1.129 53 T CB 0.032 68.939 68.868 0.064 0.000 0.899 53 T HN 0.061 nan 8.240 nan 0.000 0.491 54 S N 1.002 116.777 115.700 0.125 0.000 2.456 54 S HA 0.267 4.740 4.470 0.005 0.000 0.224 54 S C 2.208 176.914 174.600 0.177 0.000 1.035 54 S CA 0.339 58.631 58.200 0.153 0.000 0.940 54 S CB -0.338 62.958 63.200 0.160 0.000 0.799 54 S HN 0.687 nan 8.310 nan 0.000 0.508 55 G N 1.952 110.785 108.800 0.055 0.000 2.848 55 G HA2 -0.071 3.892 3.960 0.005 0.000 0.208 55 G HA3 -0.071 3.892 3.960 0.005 0.000 0.208 55 G C 1.312 176.221 174.900 0.014 0.000 1.152 55 G CA 1.155 46.248 45.100 -0.011 0.000 0.789 55 G HN 0.596 nan 8.290 nan 0.000 0.531 56 T N -3.506 111.078 114.554 0.050 0.000 3.118 56 T HA -0.026 4.327 4.350 0.005 0.000 0.260 56 T C 0.887 175.692 174.700 0.175 0.000 1.139 56 T CA -0.581 61.573 62.100 0.089 0.000 1.085 56 T CB -0.105 68.823 68.868 0.100 0.000 0.934 56 T HN 0.208 nan 8.240 nan 0.000 0.518 57 W N 2.915 124.234 121.300 0.032 0.000 2.170 57 W HA 0.404 5.067 4.660 0.005 0.000 0.342 57 W C -0.541 175.975 176.519 -0.004 0.000 1.294 57 W CA -0.487 56.880 57.345 0.036 0.000 1.246 57 W CB 0.383 29.874 29.460 0.052 0.000 1.156 57 W HN 0.018 nan 8.180 nan 0.000 0.572 58 D N 4.790 124.789 120.400 -0.668 0.000 2.505 58 D HA 0.083 4.726 4.640 0.005 0.000 0.250 58 D C 0.931 176.463 176.300 -1.279 0.000 1.164 58 D CA -0.418 53.159 54.000 -0.704 0.000 0.870 58 D CB 1.342 41.965 40.800 -0.295 0.000 1.160 58 D HN 0.585 nan 8.370 nan 0.000 0.549 59 K N 2.594 122.089 120.400 -1.507 0.000 2.280 59 K HA -0.167 4.156 4.320 0.005 0.000 0.202 59 K C 0.692 176.854 176.600 -0.730 0.000 1.047 59 K CA 1.160 56.601 56.287 -1.410 0.000 0.942 59 K CB -0.171 31.748 32.500 -0.968 0.000 0.739 59 K HN 0.412 nan 8.250 nan 0.000 0.457 60 H N 1.362 120.181 119.070 -0.417 0.000 2.428 60 H HA -0.058 4.501 4.556 0.004 0.000 0.296 60 H C 0.816 176.029 175.328 -0.192 0.000 1.062 60 H CA 1.636 57.541 56.048 -0.238 0.000 1.350 60 H CB 0.129 29.776 29.762 -0.192 0.000 1.403 60 H HN 0.666 nan 8.280 nan 0.000 0.533 61 D N -2.341 117.988 120.400 -0.119 0.000 2.525 61 D HA 0.017 4.660 4.640 0.005 0.000 0.231 61 D C 0.077 176.319 176.300 -0.097 0.000 1.216 61 D CA -0.185 53.764 54.000 -0.085 0.000 0.813 61 D CB -0.436 40.331 40.800 -0.054 0.000 1.108 61 D HN 0.084 nan 8.370 nan 0.000 0.524 62 N N 0.571 119.181 118.700 -0.150 0.000 2.747 62 N HA -0.177 4.566 4.740 0.005 0.000 0.249 62 N C -0.724 174.845 175.510 0.098 0.000 1.107 62 N CA 1.301 54.368 53.050 0.028 0.000 0.707 62 N CB -1.780 36.744 38.487 0.061 0.000 1.054 62 N HN 0.606 nan 8.380 nan 0.000 0.555 63 T N -3.051 111.511 114.554 0.013 0.000 2.899 63 T HA 0.674 5.027 4.350 0.005 0.000 0.284 63 T C 1.301 176.122 174.700 0.201 0.000 1.004 63 T CA 0.262 62.429 62.100 0.112 0.000 1.043 63 T CB 1.589 70.483 68.868 0.044 0.000 1.013 63 T HN 1.101 nan 8.240 nan 0.000 0.518 64 G N 0.442 109.390 108.800 0.247 0.000 2.601 64 G HA2 0.318 4.281 3.960 0.005 0.000 0.252 64 G HA3 0.318 4.281 3.960 0.005 0.000 0.252 64 G C 0.447 175.588 174.900 0.401 0.000 1.294 64 G CA 0.142 45.409 45.100 0.278 0.000 0.912 64 G HN 2.763 nan 8.290 nan 0.000 0.574 65 G N -2.817 106.205 108.800 0.370 0.000 2.796 65 G HA2 0.273 4.236 3.960 0.005 0.000 0.571 65 G HA3 0.273 4.236 3.960 0.005 0.000 0.571 65 G C 1.241 176.264 174.900 0.205 0.000 1.370 65 G CA 1.322 46.591 45.100 0.281 0.000 0.856 65 G HN 2.491 nan 8.290 nan 0.000 0.538 66 S N -1.325 114.455 115.700 0.133 0.000 2.453 66 S HA -0.075 4.398 4.470 0.005 0.000 0.231 66 S C 1.894 176.580 174.600 0.143 0.000 1.005 66 S CA 1.800 60.090 58.200 0.150 0.000 0.949 66 S CB -0.271 62.991 63.200 0.103 0.000 0.774 66 S HN 1.291 nan 8.310 nan 0.000 0.510 67 Y N 2.832 123.116 120.300 -0.027 0.000 2.128 67 Y HA -0.008 4.545 4.550 0.005 0.000 0.284 67 Y C 2.396 178.241 175.900 -0.092 0.000 1.154 67 Y CA 1.663 59.691 58.100 -0.119 0.000 1.149 67 Y CB -0.900 37.393 38.460 -0.278 0.000 0.976 67 Y HN 0.356 nan 8.280 nan 0.000 0.505 68 G N -1.579 107.259 108.800 0.063 0.000 2.777 68 G HA2 0.193 4.156 3.960 0.005 0.000 0.211 68 G HA3 0.193 4.156 3.960 0.005 0.000 0.211 68 G C 1.186 176.144 174.900 0.098 0.000 1.149 68 G CA 0.296 45.421 45.100 0.043 0.000 0.785 68 G HN 0.903 nan 8.290 nan 0.000 0.536 69 G N 0.448 109.342 108.800 0.157 0.000 2.273 69 G HA2 -0.294 3.669 3.960 0.005 0.000 0.280 69 G HA3 -0.294 3.669 3.960 0.005 0.000 0.280 69 G C 1.088 176.217 174.900 0.381 0.000 1.047 69 G CA 1.313 46.568 45.100 0.258 0.000 0.869 69 G HN 1.090 nan 8.290 nan 0.000 0.502 70 T N -3.334 111.449 114.554 0.383 0.000 3.118 70 T HA -0.012 4.341 4.350 0.005 0.000 0.260 70 T C 1.746 176.664 174.700 0.363 0.000 1.139 70 T CA 1.255 63.611 62.100 0.426 0.000 1.085 70 T CB -0.109 69.021 68.868 0.436 0.000 0.934 70 T HN 0.688 nan 8.240 nan 0.000 0.518 71 Y N 3.382 123.825 120.300 0.239 0.000 2.384 71 Y HA -0.163 4.390 4.550 0.005 0.000 0.289 71 Y C 2.448 178.381 175.900 0.054 0.000 1.152 71 Y CA 1.308 59.472 58.100 0.107 0.000 1.258 71 Y CB -0.264 38.132 38.460 -0.108 0.000 0.979 71 Y HN 0.275 nan 8.280 nan 0.000 0.549 72 R N -0.676 119.849 120.500 0.042 0.000 2.285 72 R HA -0.066 4.278 4.340 0.005 0.000 0.213 72 R C -0.391 175.585 176.300 -0.539 0.000 1.068 72 R CA 0.433 56.363 56.100 -0.284 0.000 1.004 72 R CB -0.916 29.294 30.300 -0.150 0.000 0.873 72 R HN 0.268 nan 8.270 nan 0.000 0.467 73 F N 2.309 122.208 119.950 -0.085 0.000 2.399 73 F HA 0.215 4.744 4.527 0.005 0.000 0.334 73 F C 1.685 177.411 175.800 -0.123 0.000 1.097 73 F CA -1.177 56.767 58.000 -0.092 0.000 1.076 73 F CB 1.669 40.662 39.000 -0.012 0.000 1.162 73 F HN -0.137 nan 8.300 nan 0.000 0.495 74 K N 2.044 122.496 120.400 0.088 0.000 2.103 74 K HA -0.220 4.103 4.320 0.005 0.000 0.207 74 K C 1.733 178.376 176.600 0.072 0.000 1.048 74 K CA 1.806 58.108 56.287 0.026 0.000 0.930 74 K CB -0.170 32.334 32.500 0.007 0.000 0.716 74 K HN 0.657 nan 8.250 nan 0.000 0.444 75 K N 1.220 121.669 120.400 0.082 0.000 2.009 75 K HA -0.251 4.072 4.320 0.005 0.000 0.210 75 K C 2.279 178.922 176.600 0.071 0.000 1.049 75 K CA 2.122 58.449 56.287 0.066 0.000 0.929 75 K CB -0.088 32.446 32.500 0.056 0.000 0.714 75 K HN 0.416 nan 8.250 nan 0.000 0.440 76 E N -0.536 119.720 120.200 0.093 0.000 2.072 76 E HA -0.173 4.180 4.350 0.005 0.000 0.190 76 E C 1.925 178.527 176.600 0.003 0.000 0.982 76 E CA 0.770 57.223 56.400 0.088 0.000 0.803 76 E CB -0.211 29.582 29.700 0.155 0.000 0.755 76 E HN 0.369 nan 8.360 nan 0.000 0.453 77 F N 1.777 121.510 119.950 -0.361 0.000 2.120 77 F HA -0.222 4.308 4.527 0.005 0.000 0.300 77 F C 1.655 177.311 175.800 -0.240 0.000 1.095 77 F CA 1.571 59.196 58.000 -0.626 0.000 1.249 77 F CB 0.104 38.693 39.000 -0.685 0.000 0.995 77 F HN 0.076 nan 8.300 nan 0.000 0.480 78 N N 0.307 119.024 118.700 0.029 0.000 2.322 78 N HA -0.048 4.695 4.740 0.005 0.000 0.194 78 N C -0.392 175.122 175.510 0.006 0.000 1.126 78 N CA 0.192 53.249 53.050 0.012 0.000 0.845 78 N CB -0.637 37.890 38.487 0.066 0.000 0.976 78 N HN 0.254 nan 8.380 nan 0.000 0.475 79 D N 1.868 122.279 120.400 0.018 0.000 2.586 79 D HA -0.047 4.596 4.640 0.005 0.000 0.234 79 D C -1.450 174.873 176.300 0.037 0.000 1.132 79 D CA -1.201 52.823 54.000 0.040 0.000 0.860 79 D CB 1.282 42.120 40.800 0.063 0.000 1.159 79 D HN 0.050 nan 8.370 nan 0.000 0.490 80 P HA -0.119 nan 4.420 nan 0.000 0.217 80 P C 1.149 178.490 177.300 0.069 0.000 1.148 80 P CA 1.034 64.159 63.100 0.043 0.000 0.828 80 P CB 0.209 31.934 31.700 0.041 0.000 0.783 81 S N -1.072 114.679 115.700 0.085 0.000 2.474 81 S HA -0.064 4.410 4.470 0.005 0.000 0.235 81 S C 1.303 176.033 174.600 0.217 0.000 0.997 81 S CA 0.901 59.181 58.200 0.132 0.000 0.949 81 S CB -0.726 62.516 63.200 0.069 0.000 0.766 81 S HN 0.235 nan 8.310 nan 0.000 0.517 82 N N 1.346 120.134 118.700 0.147 0.000 2.235 82 N HA 0.294 5.037 4.740 0.005 0.000 0.209 82 N C 0.017 175.526 175.510 -0.001 0.000 1.122 82 N CA -0.035 53.084 53.050 0.115 0.000 0.845 82 N CB 0.157 38.737 38.487 0.154 0.000 1.004 82 N HN 0.299 nan 8.380 nan 0.000 0.499 83 A N -0.140 122.687 122.820 0.011 0.000 2.546 83 A HA 0.455 4.778 4.320 0.005 0.000 0.243 83 A C 1.482 179.049 177.584 -0.029 0.000 1.063 83 A CA 0.828 52.853 52.037 -0.021 0.000 0.757 83 A CB -0.265 18.741 19.000 0.011 0.000 0.991 83 A HN 0.438 nan 8.150 nan 0.000 0.503 84 G N 1.114 109.881 108.800 -0.055 0.000 2.258 84 G HA2 -0.248 3.715 3.960 0.005 0.000 0.233 84 G HA3 -0.248 3.715 3.960 0.005 0.000 0.233 84 G C 0.822 175.696 174.900 -0.043 0.000 1.006 84 G CA 0.365 45.434 45.100 -0.051 0.000 0.620 84 G HN 0.775 nan 8.290 nan 0.000 0.511 85 L N 0.721 121.893 121.223 -0.085 0.000 2.465 85 L HA 0.029 4.372 4.340 0.005 0.000 0.224 85 L C 2.820 179.685 176.870 -0.008 0.000 1.145 85 L CA 1.406 56.187 54.840 -0.098 0.000 0.834 85 L CB -0.237 41.694 42.059 -0.213 0.000 0.944 85 L HN 0.307 nan 8.230 nan 0.000 0.451 86 Q N -0.175 119.596 119.800 -0.048 0.000 2.234 86 Q HA -0.172 4.171 4.340 0.005 0.000 0.206 86 Q C 1.895 178.035 176.000 0.234 0.000 0.980 86 Q CA 1.207 57.061 55.803 0.085 0.000 0.869 86 Q CB -0.246 28.499 28.738 0.012 0.000 0.912 86 Q HN 0.447 nan 8.270 nan 0.000 0.436 87 N N -0.248 118.547 118.700 0.158 0.000 2.188 87 N HA -0.092 4.651 4.740 0.005 0.000 0.184 87 N C 1.754 177.380 175.510 0.193 0.000 1.018 87 N CA 1.437 54.605 53.050 0.196 0.000 0.858 87 N CB -0.408 38.186 38.487 0.179 0.000 0.989 87 N HN 0.416 nan 8.380 nan 0.000 0.426 88 G N 0.075 108.953 108.800 0.129 0.000 2.403 88 G HA2 -0.201 3.762 3.960 0.005 0.000 0.216 88 G HA3 -0.201 3.762 3.960 0.005 0.000 0.216 88 G C 1.405 176.400 174.900 0.158 0.000 1.154 88 G CA -0.004 45.141 45.100 0.074 0.000 0.784 88 G HN 0.262 nan 8.290 nan 0.000 0.538 89 F N 1.397 121.407 119.950 0.100 0.000 2.102 89 F HA -0.007 4.523 4.527 0.005 0.000 0.298 89 F C 2.699 178.621 175.800 0.204 0.000 1.105 89 F CA 1.751 59.887 58.000 0.227 0.000 1.239 89 F CB 0.094 39.384 39.000 0.483 0.000 0.991 89 F HN 0.021 nan 8.300 nan 0.000 0.474 90 K N -0.484 120.087 120.400 0.286 0.000 2.097 90 K HA -0.190 4.133 4.320 0.005 0.000 0.206 90 K C 1.887 178.462 176.600 -0.041 0.000 1.049 90 K CA 1.688 58.048 56.287 0.122 0.000 0.933 90 K CB -0.614 31.998 32.500 0.186 0.000 0.717 90 K HN 0.345 nan 8.250 nan 0.000 0.442 91 F N 1.210 121.011 119.950 -0.248 0.000 2.095 91 F HA -0.171 4.359 4.527 0.005 0.000 0.298 91 F C 1.433 177.042 175.800 -0.318 0.000 1.104 91 F CA 1.482 59.207 58.000 -0.458 0.000 1.232 91 F CB -0.085 38.459 39.000 -0.761 0.000 0.987 91 F HN -0.097 nan 8.300 nan 0.000 0.475 92 L N -0.101 121.112 121.223 -0.017 0.000 2.395 92 L HA -0.090 4.253 4.340 0.005 0.000 0.218 92 L C 2.221 178.952 176.870 -0.230 0.000 1.130 92 L CA 0.667 55.445 54.840 -0.104 0.000 0.826 92 L CB -0.690 41.359 42.059 -0.016 0.000 0.941 92 L HN 0.200 nan 8.230 nan 0.000 0.451 93 E N 0.754 120.783 120.200 -0.286 0.000 2.049 93 E HA -0.218 4.135 4.350 0.005 0.000 0.198 93 E C -0.604 175.891 176.600 -0.174 0.000 1.007 93 E CA 1.538 57.791 56.400 -0.244 0.000 0.809 93 E CB -0.918 28.661 29.700 -0.201 0.000 0.749 93 E HN 0.455 nan 8.360 nan 0.000 0.450 94 P HA -0.125 nan 4.420 nan 0.000 0.220 94 P C 1.388 178.586 177.300 -0.170 0.000 1.148 94 P CA 1.020 64.004 63.100 -0.194 0.000 0.803 94 P CB -0.063 31.494 31.700 -0.238 0.000 0.782 95 I N -0.336 120.129 120.570 -0.174 0.000 2.202 95 I HA -0.214 3.959 4.170 0.005 0.000 0.242 95 I C 2.600 178.723 176.117 0.010 0.000 1.091 95 I CA 1.596 62.854 61.300 -0.069 0.000 1.368 95 I CB -1.942 35.982 38.000 -0.126 0.000 1.058 95 I HN 0.123 nan 8.210 nan 0.000 0.410 96 H N 1.219 120.191 119.070 -0.164 0.000 2.387 96 H HA -0.111 4.448 4.556 0.005 0.000 0.299 96 H C 2.205 177.425 175.328 -0.180 0.000 1.090 96 H CA 0.985 56.922 56.048 -0.185 0.000 1.332 96 H CB 0.400 30.038 29.762 -0.206 0.000 1.386 96 H HN 0.171 nan 8.280 nan 0.000 0.516 97 K N 0.464 120.827 120.400 -0.061 0.000 2.097 97 K HA -0.191 4.133 4.320 0.005 0.000 0.206 97 K C 2.046 178.537 176.600 -0.181 0.000 1.049 97 K CA 1.324 57.530 56.287 -0.134 0.000 0.933 97 K CB -0.089 32.331 32.500 -0.133 0.000 0.717 97 K HN 0.503 nan 8.250 nan 0.000 0.442 98 E N -0.321 119.730 120.200 -0.248 0.000 2.208 98 E HA -0.090 4.263 4.350 0.005 0.000 0.193 98 E C -0.254 175.928 176.600 -0.697 0.000 0.988 98 E CA 0.616 56.720 56.400 -0.493 0.000 0.828 98 E CB 0.245 29.547 29.700 -0.663 0.000 0.763 98 E HN 0.123 nan 8.360 nan 0.000 0.478 99 F N 0.542 120.360 119.950 -0.221 0.000 2.471 99 F HA 0.302 4.832 4.527 0.005 0.000 0.318 99 F C -1.904 173.568 175.800 -0.547 0.000 1.308 99 F CA -1.918 55.792 58.000 -0.482 0.000 1.162 99 F CB 1.635 40.195 39.000 -0.734 0.000 1.383 99 F HN -0.011 nan 8.300 nan 0.000 0.552 100 P HA -0.127 nan 4.420 nan 0.000 0.233 100 P C 1.326 178.625 177.300 -0.001 0.000 1.167 100 P CA 1.006 64.058 63.100 -0.080 0.000 0.770 100 P CB -0.058 31.604 31.700 -0.063 0.000 0.837 101 W N -0.437 120.923 121.300 0.099 0.000 2.800 101 W HA 0.206 4.869 4.660 0.005 0.000 0.249 101 W C 0.650 177.234 176.519 0.108 0.000 1.294 101 W CA -0.514 56.878 57.345 0.078 0.000 1.402 101 W CB -1.166 28.319 29.460 0.041 0.000 1.126 101 W HN -0.158 nan 8.180 nan 0.000 0.652 102 I N 3.869 124.240 120.570 -0.331 0.000 2.575 102 I HA 0.031 4.204 4.170 0.005 0.000 0.285 102 I C 1.146 177.272 176.117 0.015 0.000 1.085 102 I CA -0.104 61.078 61.300 -0.196 0.000 1.403 102 I CB 1.128 38.757 38.000 -0.618 0.000 1.409 102 I HN -0.114 nan 8.210 nan 0.000 0.557 103 S N 4.303 120.046 115.700 0.072 0.000 2.584 103 S HA 0.114 4.587 4.470 0.005 0.000 0.270 103 S C 1.006 175.496 174.600 -0.184 0.000 1.346 103 S CA -0.382 57.817 58.200 -0.002 0.000 1.018 103 S CB 1.547 64.732 63.200 -0.025 0.000 0.899 103 S HN 0.729 nan 8.310 nan 0.000 0.542 104 S N 1.872 117.447 115.700 -0.209 0.000 2.368 104 S HA 0.003 4.476 4.470 0.005 0.000 0.225 104 S C 2.098 176.197 174.600 -0.834 0.000 1.030 104 S CA 1.264 59.122 58.200 -0.571 0.000 0.999 104 S CB -1.113 61.882 63.200 -0.343 0.000 0.844 104 S HN 0.953 nan 8.310 nan 0.000 0.459 105 G N 1.418 110.004 108.800 -0.357 0.000 2.408 105 G HA2 -0.182 3.781 3.960 0.005 0.000 0.217 105 G HA3 -0.182 3.781 3.960 0.005 0.000 0.217 105 G C 1.009 175.887 174.900 -0.036 0.000 1.150 105 G CA 0.823 45.838 45.100 -0.142 0.000 0.776 105 G HN 0.365 nan 8.290 nan 0.000 0.542 106 D N 0.047 120.443 120.400 -0.007 0.000 2.117 106 D HA -0.082 4.561 4.640 0.005 0.000 0.197 106 D C 2.349 178.734 176.300 0.140 0.000 0.987 106 D CA 0.439 54.606 54.000 0.278 0.000 0.829 106 D CB -0.243 40.801 40.800 0.407 0.000 0.961 106 D HN 0.230 nan 8.370 nan 0.000 0.460 107 L N -0.196 120.911 121.223 -0.195 0.000 2.056 107 L HA -0.054 4.289 4.340 0.005 0.000 0.207 107 L C 2.060 178.870 176.870 -0.101 0.000 1.078 107 L CA 1.438 56.101 54.840 -0.295 0.000 0.749 107 L CB -0.692 41.006 42.059 -0.601 0.000 0.901 107 L HN 0.016 nan 8.230 nan 0.000 0.433 108 F N -0.653 119.287 119.950 -0.016 0.000 2.134 108 F HA -0.229 4.301 4.527 0.005 0.000 0.299 108 F C 2.697 178.521 175.800 0.040 0.000 1.097 108 F CA 0.864 58.871 58.000 0.011 0.000 1.264 108 F CB -0.704 38.324 39.000 0.047 0.000 1.001 108 F HN 0.289 nan 8.300 nan 0.000 0.479 109 S N 0.575 116.439 115.700 0.274 0.000 2.371 109 S HA -0.172 4.301 4.470 0.005 0.000 0.224 109 S C 1.831 176.527 174.600 0.159 0.000 1.029 109 S CA 0.817 59.176 58.200 0.264 0.000 0.978 109 S CB -0.873 62.553 63.200 0.376 0.000 0.833 109 S HN 0.290 nan 8.310 nan 0.000 0.466 110 L N 2.854 124.064 121.223 -0.022 0.000 2.141 110 L HA 0.216 4.559 4.340 0.005 0.000 0.209 110 L C 2.408 179.130 176.870 -0.247 0.000 1.094 110 L CA 1.730 56.287 54.840 -0.473 0.000 0.763 110 L CB -1.410 40.175 42.059 -0.791 0.000 0.908 110 L HN 0.396 nan 8.230 nan 0.000 0.437 111 G N -0.962 107.770 108.800 -0.114 0.000 2.440 111 G HA2 -0.250 3.713 3.960 0.005 0.000 0.218 111 G HA3 -0.250 3.713 3.960 0.005 0.000 0.218 111 G C 1.509 176.395 174.900 -0.023 0.000 1.154 111 G CA 0.640 45.693 45.100 -0.078 0.000 0.767 111 G HN 0.579 nan 8.290 nan 0.000 0.552 112 G N 0.211 109.070 108.800 0.098 0.000 2.402 112 G HA2 -0.093 3.870 3.960 0.005 0.000 0.216 112 G HA3 -0.093 3.870 3.960 0.005 0.000 0.216 112 G C 1.774 176.849 174.900 0.291 0.000 1.162 112 G CA 1.090 46.345 45.100 0.257 0.000 0.777 112 G HN 0.314 nan 8.290 nan 0.000 0.539 113 V N 1.140 121.200 119.914 0.244 0.000 2.295 113 V HA -0.194 3.929 4.120 0.005 0.000 0.246 113 V C 3.185 179.349 176.094 0.116 0.000 1.049 113 V CA 2.405 64.852 62.300 0.246 0.000 1.024 113 V CB -0.924 31.020 31.823 0.201 0.000 0.648 113 V HN 0.393 nan 8.190 nan 0.000 0.447 114 T N 0.361 114.876 114.554 -0.066 0.000 2.746 114 T HA -0.171 4.182 4.350 0.005 0.000 0.267 114 T C 2.065 176.641 174.700 -0.207 0.000 1.039 114 T CA 1.622 63.525 62.100 -0.330 0.000 1.142 114 T CB -0.468 67.991 68.868 -0.681 0.000 0.866 114 T HN 0.574 nan 8.240 nan 0.000 0.444 115 A N 1.101 123.844 122.820 -0.129 0.000 1.883 115 A HA -0.074 4.250 4.320 0.005 0.000 0.217 115 A C 2.614 180.158 177.584 -0.067 0.000 1.186 115 A CA 1.552 53.535 52.037 -0.090 0.000 0.624 115 A CB -1.159 17.802 19.000 -0.065 0.000 0.822 115 A HN 0.338 nan 8.150 nan 0.000 0.444 116 V N 0.136 120.001 119.914 -0.082 0.000 2.287 116 V HA -0.354 3.769 4.120 0.005 0.000 0.248 116 V C 2.708 178.670 176.094 -0.220 0.000 1.053 116 V CA 2.410 64.565 62.300 -0.242 0.000 1.027 116 V CB -0.955 30.628 31.823 -0.402 0.000 0.646 116 V HN 0.653 nan 8.190 nan 0.000 0.447 117 Q N -0.811 118.941 119.800 -0.081 0.000 2.079 117 Q HA -0.181 4.162 4.340 0.005 0.000 0.200 117 Q C 2.314 178.339 176.000 0.041 0.000 0.974 117 Q CA 1.242 57.046 55.803 0.002 0.000 0.840 117 Q CB -0.193 28.655 28.738 0.184 0.000 0.898 117 Q HN 0.600 nan 8.270 nan 0.000 0.430 118 E N 0.476 120.696 120.200 0.034 0.000 2.204 118 E HA -0.079 4.274 4.350 0.005 0.000 0.194 118 E C 1.491 178.115 176.600 0.041 0.000 0.989 118 E CA 0.826 57.250 56.400 0.041 0.000 0.824 118 E CB -0.013 29.677 29.700 -0.017 0.000 0.756 118 E HN 0.450 nan 8.360 nan 0.000 0.477 119 M N 0.141 119.757 119.600 0.026 0.000 2.639 119 M HA 0.010 4.493 4.480 0.005 0.000 0.220 119 M C -0.227 176.129 176.300 0.093 0.000 1.155 119 M CA 0.413 55.751 55.300 0.063 0.000 1.003 119 M CB -0.051 32.593 32.600 0.074 0.000 1.725 119 M HN -0.029 nan 8.290 nan 0.000 0.489 120 Q N -1.456 118.387 119.800 0.072 0.000 2.493 120 Q HA -0.120 4.223 4.340 0.005 0.000 0.260 120 Q C 0.462 176.538 176.000 0.126 0.000 0.873 120 Q CA 0.248 56.123 55.803 0.120 0.000 1.150 120 Q CB -2.249 26.585 28.738 0.160 0.000 1.393 120 Q HN 0.741 nan 8.270 nan 0.000 0.607 121 G N 1.120 109.840 108.800 -0.133 0.000 2.563 121 G HA2 0.519 4.482 3.960 0.005 0.000 0.283 121 G HA3 0.519 4.482 3.960 0.005 0.000 0.283 121 G C -2.178 172.345 174.900 -0.627 0.000 1.309 121 G CA -0.757 43.916 45.100 -0.712 0.000 1.022 121 G HN 0.027 nan 8.290 nan 0.000 0.501 122 P HA 0.171 nan 4.420 nan 0.000 0.272 122 P C -0.564 176.600 177.300 -0.227 0.000 1.230 122 P CA -0.439 62.403 63.100 -0.429 0.000 0.788 122 P CB 0.730 32.145 31.700 -0.475 0.000 0.949 123 K N 1.665 122.025 120.400 -0.066 0.000 2.448 123 K HA 0.202 4.525 4.320 0.005 0.000 0.278 123 K C 0.182 176.779 176.600 -0.004 0.000 1.009 123 K CA 0.081 56.362 56.287 -0.010 0.000 0.995 123 K CB 0.023 32.530 32.500 0.011 0.000 0.917 123 K HN 0.403 nan 8.250 nan 0.000 0.481 124 I N 5.366 125.972 120.570 0.060 0.000 2.390 124 I HA 0.229 4.402 4.170 0.005 0.000 0.283 124 I C -2.295 173.896 176.117 0.123 0.000 1.016 124 I CA -3.017 58.346 61.300 0.104 0.000 1.151 124 I CB 0.966 39.097 38.000 0.219 0.000 1.293 124 I HN 0.141 nan 8.210 nan 0.000 0.458 125 P HA 0.027 nan 4.420 nan 0.000 0.266 125 P C -1.011 176.345 177.300 0.095 0.000 1.195 125 P CA 0.220 63.329 63.100 0.014 0.000 0.768 125 P CB 0.536 32.190 31.700 -0.076 0.000 0.838 126 W N 4.109 125.338 121.300 -0.119 0.000 2.998 126 W HA 0.460 5.123 4.660 0.005 0.000 0.335 126 W C -1.008 175.387 176.519 -0.207 0.000 1.110 126 W CA -0.637 56.668 57.345 -0.066 0.000 1.230 126 W CB 1.709 31.274 29.460 0.175 0.000 1.405 126 W HN 0.211 nan 8.180 nan 0.000 0.493 127 R N 4.433 124.316 120.500 -1.028 0.000 2.514 127 R HA 0.586 4.929 4.340 0.005 0.000 0.301 127 R C -0.064 175.289 176.300 -1.579 0.000 0.962 127 R CA -0.739 54.674 56.100 -1.144 0.000 0.882 127 R CB 1.212 30.902 30.300 -1.017 0.000 1.143 127 R HN 0.661 nan 8.270 nan 0.000 0.452 128 C N -0.539 118.057 119.300 -1.174 0.000 2.396 128 C HA 0.886 5.349 4.460 0.005 0.000 0.359 128 C C 1.340 176.178 174.990 -0.253 0.000 1.307 128 C CA 0.473 58.997 59.018 -0.823 0.000 2.392 128 C CB 0.481 27.870 27.740 -0.584 0.000 2.245 128 C HN 1.050 nan 8.230 nan 0.000 0.615 129 G N 0.562 109.320 108.800 -0.070 0.000 2.175 129 G HA2 -0.114 3.849 3.960 0.005 0.000 0.182 129 G HA3 -0.114 3.849 3.960 0.005 0.000 0.182 129 G C -0.024 174.833 174.900 -0.071 0.000 1.003 129 G CA -0.279 44.829 45.100 0.012 0.000 0.666 129 G HN 0.979 nan 8.290 nan 0.000 0.506 130 R N -0.203 120.204 120.500 -0.155 0.000 2.623 130 R HA 0.450 4.793 4.340 0.005 0.000 0.271 130 R C -0.072 175.909 176.300 -0.530 0.000 1.043 130 R CA 0.198 56.027 56.100 -0.453 0.000 1.083 130 R CB 1.082 31.212 30.300 -0.283 0.000 0.974 130 R HN 0.100 nan 8.270 nan 0.000 0.436 131 V N 2.827 122.129 119.914 -1.021 0.000 2.487 131 V HA 0.091 4.214 4.120 0.005 0.000 0.298 131 V C -0.540 175.314 176.094 -0.401 0.000 1.028 131 V CA -1.016 60.984 62.300 -0.500 0.000 0.860 131 V CB 1.903 33.570 31.823 -0.260 0.000 0.991 131 V HN 0.676 nan 8.190 nan 0.000 0.427 132 D N 3.186 123.496 120.400 -0.151 0.000 2.488 132 D HA 0.316 4.959 4.640 0.005 0.000 0.238 132 D C 0.558 176.887 176.300 0.047 0.000 1.138 132 D CA 0.582 54.561 54.000 -0.035 0.000 0.873 132 D CB 0.981 41.796 40.800 0.024 0.000 1.183 132 D HN 0.808 nan 8.370 nan 0.000 0.458 133 T N -0.761 113.871 114.554 0.129 0.000 2.942 133 T HA 0.730 5.083 4.350 0.005 0.000 0.289 133 T C -2.700 172.154 174.700 0.258 0.000 1.044 133 T CA -2.008 60.200 62.100 0.180 0.000 1.023 133 T CB 1.996 70.975 68.868 0.184 0.000 1.123 133 T HN -0.024 nan 8.240 nan 0.000 0.512 134 P HA 0.314 nan 4.420 nan 0.000 0.277 134 P C 0.758 177.921 177.300 -0.228 0.000 1.271 134 P CA -0.501 62.632 63.100 0.054 0.000 0.795 134 P CB 0.610 32.313 31.700 0.006 0.000 1.101 135 E N 0.489 120.259 120.200 -0.716 0.000 2.118 135 E HA -0.239 4.114 4.350 0.005 0.000 0.195 135 E C 1.004 177.294 176.600 -0.516 0.000 0.992 135 E CA 1.510 57.132 56.400 -1.298 0.000 0.804 135 E CB -0.211 28.816 29.700 -1.122 0.000 0.741 135 E HN 0.463 nan 8.360 nan 0.000 0.458 136 D N -0.559 119.681 120.400 -0.268 0.000 2.363 136 D HA -0.104 4.539 4.640 0.005 0.000 0.226 136 D C 1.450 177.718 176.300 -0.052 0.000 1.020 136 D CA 1.168 55.092 54.000 -0.128 0.000 0.892 136 D CB -0.238 40.517 40.800 -0.075 0.000 0.900 136 D HN 0.224 nan 8.370 nan 0.000 0.531 137 T N -3.323 111.213 114.554 -0.030 0.000 3.107 137 T HA 0.048 4.401 4.350 0.005 0.000 0.249 137 T C 0.745 175.506 174.700 0.102 0.000 1.096 137 T CA -0.304 61.835 62.100 0.065 0.000 1.012 137 T CB -0.610 68.337 68.868 0.132 0.000 0.977 137 T HN -0.111 nan 8.240 nan 0.000 0.527 138 T N 5.839 120.431 114.554 0.063 0.000 2.853 138 T HA 0.265 4.618 4.350 0.005 0.000 0.298 138 T C -2.321 172.440 174.700 0.102 0.000 0.978 138 T CA -0.818 61.359 62.100 0.129 0.000 1.152 138 T CB 0.804 69.742 68.868 0.115 0.000 0.914 138 T HN 0.328 nan 8.240 nan 0.000 0.539 139 P HA 0.181 nan 4.420 nan 0.000 0.271 139 P C -0.408 176.937 177.300 0.075 0.000 1.218 139 P CA -0.533 62.623 63.100 0.093 0.000 0.780 139 P CB 0.683 32.448 31.700 0.108 0.000 0.901 140 D N 1.585 122.017 120.400 0.053 0.000 2.378 140 D HA 0.046 4.689 4.640 0.005 0.000 0.238 140 D C 0.614 176.945 176.300 0.051 0.000 1.180 140 D CA 0.477 54.504 54.000 0.045 0.000 0.895 140 D CB 0.101 40.921 40.800 0.033 0.000 1.192 140 D HN 0.286 nan 8.370 nan 0.000 0.438 141 N N -0.139 118.590 118.700 0.048 0.000 2.381 141 N HA 0.318 5.061 4.740 0.005 0.000 0.241 141 N C 1.301 176.839 175.510 0.048 0.000 1.279 141 N CA 0.821 53.900 53.050 0.048 0.000 0.896 141 N CB 0.623 39.137 38.487 0.045 0.000 1.118 141 N HN 0.612 nan 8.380 nan 0.000 0.438 142 G N -0.037 108.793 108.800 0.051 0.000 2.179 142 G HA2 -0.251 3.712 3.960 0.005 0.000 0.220 142 G HA3 -0.251 3.712 3.960 0.005 0.000 0.220 142 G C 0.825 175.779 174.900 0.090 0.000 0.990 142 G CA -0.111 45.029 45.100 0.065 0.000 0.646 142 G HN 0.551 nan 8.290 nan 0.000 0.517 143 R N -0.591 119.956 120.500 0.078 0.000 2.300 143 R HA 0.382 4.725 4.340 0.005 0.000 0.199 143 R C 0.971 177.382 176.300 0.185 0.000 0.920 143 R CA 0.065 56.232 56.100 0.112 0.000 1.046 143 R CB 0.192 30.527 30.300 0.060 0.000 0.984 143 R HN 0.391 nan 8.270 nan 0.000 0.493 144 L N 2.187 123.440 121.223 0.050 0.000 2.379 144 L HA 0.356 4.699 4.340 0.005 0.000 0.269 144 L C -1.984 174.810 176.870 -0.126 0.000 1.084 144 L CA -2.268 52.512 54.840 -0.099 0.000 0.802 144 L CB 0.735 42.567 42.059 -0.379 0.000 1.175 144 L HN -0.143 nan 8.230 nan 0.000 0.448 145 P HA 0.143 nan 4.420 nan 0.000 0.277 145 P C -1.399 175.857 177.300 -0.072 0.000 1.240 145 P CA -0.542 62.219 63.100 -0.565 0.000 0.798 145 P CB 0.790 31.869 31.700 -1.035 0.000 0.979 146 D N 0.619 121.051 120.400 0.054 0.000 2.313 146 D HA 0.259 4.902 4.640 0.005 0.000 0.247 146 D C 0.966 177.270 176.300 0.007 0.000 1.094 146 D CA -0.270 53.728 54.000 -0.004 0.000 0.925 146 D CB 1.055 41.764 40.800 -0.151 0.000 1.188 146 D HN 0.339 nan 8.370 nan 0.000 0.430 147 A N 1.293 124.139 122.820 0.044 0.000 2.220 147 A HA -0.045 4.278 4.320 0.005 0.000 0.211 147 A C 0.993 178.579 177.584 0.003 0.000 1.176 147 A CA 0.083 52.126 52.037 0.010 0.000 0.834 147 A CB 0.076 18.986 19.000 -0.150 0.000 0.868 147 A HN 0.506 nan 8.150 nan 0.000 0.488 148 D N -0.412 120.008 120.400 0.034 0.000 2.336 148 D HA 0.084 4.727 4.640 0.005 0.000 0.228 148 D C 0.220 176.519 176.300 -0.002 0.000 1.120 148 D CA 0.150 54.188 54.000 0.063 0.000 0.839 148 D CB 0.180 41.036 40.800 0.093 0.000 0.932 148 D HN 0.042 nan 8.370 nan 0.000 0.509 149 K N 0.609 120.979 120.400 -0.050 0.000 2.303 149 K HA 0.351 4.674 4.320 0.005 0.000 0.233 149 K C 0.081 176.752 176.600 0.119 0.000 1.046 149 K CA -0.572 55.672 56.287 -0.072 0.000 0.895 149 K CB 1.188 33.394 32.500 -0.490 0.000 1.220 149 K HN 0.139 nan 8.250 nan 0.000 0.470 150 D N -1.614 118.900 120.400 0.190 0.000 2.569 150 D HA 0.369 5.012 4.640 0.005 0.000 0.266 150 D C 0.699 177.186 176.300 0.311 0.000 1.164 150 D CA -0.603 53.538 54.000 0.236 0.000 1.071 150 D CB 0.412 41.329 40.800 0.195 0.000 1.183 150 D HN 0.317 nan 8.370 nan 0.000 0.613 151 A N -0.137 122.854 122.820 0.285 0.000 1.933 151 A HA -0.170 4.153 4.320 0.005 0.000 0.218 151 A C 1.579 179.363 177.584 0.334 0.000 1.175 151 A CA 1.671 53.927 52.037 0.365 0.000 0.628 151 A CB -0.786 18.411 19.000 0.328 0.000 0.814 151 A HN 0.578 nan 8.150 nan 0.000 0.444 152 D N -1.534 119.011 120.400 0.241 0.000 2.144 152 D HA -0.171 4.472 4.640 0.005 0.000 0.199 152 D C 1.649 178.102 176.300 0.255 0.000 0.984 152 D CA 1.613 55.732 54.000 0.199 0.000 0.834 152 D CB -0.479 40.414 40.800 0.155 0.000 0.955 152 D HN 0.651 nan 8.370 nan 0.000 0.465 153 Y N 1.768 122.182 120.300 0.190 0.000 2.145 153 Y HA -0.241 4.311 4.550 0.004 0.000 0.286 153 Y C 2.237 178.310 175.900 0.288 0.000 1.145 153 Y CA 1.243 59.467 58.100 0.207 0.000 1.148 153 Y CB -0.385 38.178 38.460 0.172 0.000 0.981 153 Y HN -0.215 nan 8.280 nan 0.000 0.507 154 V N 1.245 121.385 119.914 0.377 0.000 2.287 154 V HA -0.356 3.767 4.120 0.005 0.000 0.248 154 V C 2.570 178.938 176.094 0.456 0.000 1.053 154 V CA 2.426 64.968 62.300 0.405 0.000 1.027 154 V CB -0.840 31.250 31.823 0.444 0.000 0.646 154 V HN 0.408 nan 8.190 nan 0.000 0.447 155 R N -0.244 120.504 120.500 0.413 0.000 2.083 155 R HA -0.179 4.164 4.340 0.005 0.000 0.237 155 R C 2.384 178.826 176.300 0.237 0.000 1.137 155 R CA 2.262 58.574 56.100 0.354 0.000 0.951 155 R CB -0.579 29.845 30.300 0.207 0.000 0.851 155 R HN 0.529 nan 8.270 nan 0.000 0.434 156 T N 0.712 115.352 114.554 0.143 0.000 2.746 156 T HA -0.159 4.194 4.350 0.005 0.000 0.267 156 T C 1.315 176.013 174.700 -0.004 0.000 1.039 156 T CA 1.463 63.600 62.100 0.060 0.000 1.142 156 T CB -0.383 68.509 68.868 0.040 0.000 0.866 156 T HN 0.304 nan 8.240 nan 0.000 0.444 157 F N 1.114 120.945 119.950 -0.198 0.000 2.069 157 F HA -0.106 4.423 4.527 0.004 0.000 0.298 157 F C 1.657 177.363 175.800 -0.156 0.000 1.113 157 F CA 1.393 59.205 58.000 -0.313 0.000 1.214 157 F CB -0.495 38.145 39.000 -0.599 0.000 0.978 157 F HN 0.127 nan 8.300 nan 0.000 0.474 158 F N 0.612 120.608 119.950 0.076 0.000 2.604 158 F HA -0.083 4.447 4.527 0.004 0.000 0.298 158 F C 2.319 178.120 175.800 0.002 0.000 1.131 158 F CA 0.786 58.837 58.000 0.085 0.000 1.457 158 F CB -0.519 38.613 39.000 0.221 0.000 1.095 158 F HN 0.070 nan 8.300 nan 0.000 0.574 159 Q N -0.155 119.712 119.800 0.113 0.000 2.181 159 Q HA -0.223 4.120 4.340 0.005 0.000 0.205 159 Q C 2.266 178.239 176.000 -0.044 0.000 0.980 159 Q CA 1.105 56.938 55.803 0.050 0.000 0.862 159 Q CB -0.237 28.525 28.738 0.040 0.000 0.905 159 Q HN 0.352 nan 8.270 nan 0.000 0.429 160 R N 0.523 120.926 120.500 -0.162 0.000 2.148 160 R HA -0.066 4.277 4.340 0.005 0.000 0.227 160 R C 1.312 177.481 176.300 -0.218 0.000 1.103 160 R CA 0.774 56.727 56.100 -0.245 0.000 0.983 160 R CB 0.098 30.184 30.300 -0.357 0.000 0.874 160 R HN 0.265 nan 8.270 nan 0.000 0.451 161 L N 0.511 121.728 121.223 -0.010 0.000 2.628 161 L HA 0.096 4.439 4.340 0.005 0.000 0.229 161 L C 0.199 177.313 176.870 0.407 0.000 1.137 161 L CA -0.192 54.848 54.840 0.333 0.000 0.909 161 L CB -0.129 42.166 42.059 0.393 0.000 1.137 161 L HN 0.224 nan 8.230 nan 0.000 0.470 162 N N 0.966 119.803 118.700 0.228 0.000 2.735 162 N HA -0.190 4.553 4.740 0.005 0.000 0.248 162 N C -0.469 175.149 175.510 0.180 0.000 1.083 162 N CA 0.746 53.911 53.050 0.193 0.000 0.703 162 N CB -0.390 38.251 38.487 0.256 0.000 1.005 162 N HN 0.106 nan 8.380 nan 0.000 0.550 163 M N 0.565 120.289 119.600 0.206 0.000 2.336 163 M HA 0.339 4.822 4.480 0.005 0.000 0.342 163 M C 0.700 177.083 176.300 0.138 0.000 1.128 163 M CA -0.723 54.677 55.300 0.167 0.000 1.016 163 M CB 1.413 34.129 32.600 0.192 0.000 1.665 163 M HN 0.335 nan 8.290 nan 0.000 0.445 164 N N 1.066 119.823 118.700 0.094 0.000 2.448 164 N HA 0.224 4.967 4.740 0.005 0.000 0.274 164 N C 0.092 175.667 175.510 0.110 0.000 1.239 164 N CA -0.325 52.781 53.050 0.093 0.000 0.982 164 N CB 0.467 38.995 38.487 0.068 0.000 1.199 164 N HN 0.364 nan 8.380 nan 0.000 0.576 165 D N -0.463 120.018 120.400 0.134 0.000 2.104 165 D HA -0.168 4.475 4.640 0.005 0.000 0.194 165 D C 1.724 178.136 176.300 0.186 0.000 0.994 165 D CA 1.394 55.537 54.000 0.238 0.000 0.830 165 D CB -0.155 40.748 40.800 0.170 0.000 0.959 165 D HN 0.663 nan 8.370 nan 0.000 0.452 166 R N 0.792 121.363 120.500 0.119 0.000 2.081 166 R HA -0.109 4.234 4.340 0.005 0.000 0.235 166 R C 1.953 178.339 176.300 0.144 0.000 1.131 166 R CA 1.274 57.451 56.100 0.128 0.000 0.960 166 R CB 0.060 30.421 30.300 0.101 0.000 0.856 166 R HN 0.187 nan 8.270 nan 0.000 0.436 167 E N -0.417 119.825 120.200 0.071 0.000 2.077 167 E HA -0.160 4.193 4.350 0.005 0.000 0.193 167 E C 1.991 178.530 176.600 -0.102 0.000 0.989 167 E CA 1.494 57.898 56.400 0.007 0.000 0.800 167 E CB 0.049 29.749 29.700 -0.001 0.000 0.746 167 E HN 0.139 nan 8.360 nan 0.000 0.452 168 V N 0.865 120.673 119.914 -0.176 0.000 2.261 168 V HA -0.246 3.877 4.120 0.005 0.000 0.246 168 V C 2.325 178.235 176.094 -0.307 0.000 1.047 168 V CA 1.468 63.484 62.300 -0.473 0.000 1.015 168 V CB -0.369 31.198 31.823 -0.427 0.000 0.642 168 V HN 0.144 nan 8.190 nan 0.000 0.446 169 V N 0.222 120.081 119.914 -0.092 0.000 2.343 169 V HA -0.247 3.876 4.120 0.005 0.000 0.247 169 V C 2.674 178.939 176.094 0.285 0.000 1.051 169 V CA 1.929 64.268 62.300 0.065 0.000 1.036 169 V CB -1.171 30.741 31.823 0.147 0.000 0.654 169 V HN 0.560 nan 8.190 nan 0.000 0.451 170 A N -0.111 122.905 122.820 0.327 0.000 1.877 170 A HA -0.171 4.152 4.320 0.005 0.000 0.216 170 A C 2.224 180.011 177.584 0.337 0.000 1.186 170 A CA 1.862 54.102 52.037 0.337 0.000 0.620 170 A CB -0.595 18.514 19.000 0.181 0.000 0.822 170 A HN 0.488 nan 8.150 nan 0.000 0.443 171 L N -1.203 120.041 121.223 0.036 0.000 2.079 171 L HA -0.204 4.139 4.340 0.005 0.000 0.210 171 L C 2.736 179.471 176.870 -0.224 0.000 1.081 171 L CA 1.510 56.306 54.840 -0.074 0.000 0.752 171 L CB -0.433 41.448 42.059 -0.297 0.000 0.896 171 L HN 0.425 nan 8.230 nan 0.000 0.433 172 M N -0.804 118.565 119.600 -0.385 0.000 2.460 172 M HA -0.072 4.411 4.480 0.005 0.000 0.263 172 M C 2.096 177.673 176.300 -1.205 0.000 1.071 172 M CA 1.228 56.061 55.300 -0.778 0.000 1.096 172 M CB -0.594 31.663 32.600 -0.572 0.000 1.408 172 M HN 0.303 nan 8.290 nan 0.000 0.463 173 G N 0.181 108.559 108.800 -0.703 0.000 2.498 173 G HA2 -0.082 3.881 3.960 0.005 0.000 0.219 173 G HA3 -0.082 3.881 3.960 0.005 0.000 0.219 173 G C 1.580 175.976 174.900 -0.840 0.000 1.119 173 G CA 0.796 45.356 45.100 -0.899 0.000 0.766 173 G HN 0.550 nan 8.290 nan 0.000 0.552 174 A N 0.191 122.614 122.820 -0.662 0.000 2.125 174 A HA -0.057 4.266 4.320 0.005 0.000 0.219 174 A C 1.789 178.961 177.584 -0.686 0.000 1.156 174 A CA 1.147 52.821 52.037 -0.606 0.000 0.671 174 A CB -0.699 18.115 19.000 -0.311 0.000 0.794 174 A HN 0.626 nan 8.150 nan 0.000 0.459 175 H N -0.910 117.473 119.070 -1.145 0.000 2.567 175 H HA 0.116 4.675 4.556 0.005 0.000 0.276 175 H C 2.204 176.978 175.328 -0.923 0.000 1.016 175 H CA 0.039 55.168 56.048 -1.533 0.000 1.186 175 H CB 0.123 28.493 29.762 -2.319 0.000 1.351 175 H HN 0.606 nan 8.280 nan 0.000 0.605 176 A N 1.000 123.483 122.820 -0.562 0.000 2.024 176 A HA -0.090 4.234 4.320 0.005 0.000 0.220 176 A C 1.021 178.503 177.584 -0.170 0.000 1.164 176 A CA 0.713 52.568 52.037 -0.304 0.000 0.643 176 A CB -0.293 18.448 19.000 -0.432 0.000 0.806 176 A HN 0.232 nan 8.150 nan 0.000 0.451 177 L N -0.938 120.167 121.223 -0.198 0.000 2.312 177 L HA 0.561 4.904 4.340 0.005 0.000 0.281 177 L C 1.209 178.149 176.870 0.117 0.000 1.070 177 L CA 0.154 54.971 54.840 -0.039 0.000 0.805 177 L CB 0.782 42.811 42.059 -0.051 0.000 1.174 177 L HN 0.585 nan 8.230 nan 0.000 0.434 178 G N 2.916 111.810 108.800 0.156 0.000 2.562 178 G HA2 -0.219 3.744 3.960 0.005 0.000 0.250 178 G HA3 -0.219 3.744 3.960 0.005 0.000 0.250 178 G C -0.736 174.318 174.900 0.256 0.000 1.269 178 G CA 0.254 45.477 45.100 0.205 0.000 0.919 178 G HN 0.981 nan 8.290 nan 0.000 0.574 179 K N -1.938 118.563 120.400 0.169 0.000 2.615 179 K HA 0.666 4.989 4.320 0.005 0.000 0.291 179 K C -0.353 176.013 176.600 -0.391 0.000 1.017 179 K CA -0.244 55.911 56.287 -0.219 0.000 0.882 179 K CB 1.023 33.321 32.500 -0.337 0.000 1.522 179 K HN 1.406 nan 8.250 nan 0.000 0.412 180 T N -0.665 113.505 114.554 -0.640 0.000 2.909 180 T HA 0.392 4.745 4.350 0.005 0.000 0.289 180 T C -0.662 173.774 174.700 -0.439 0.000 1.005 180 T CA -0.359 61.512 62.100 -0.382 0.000 1.084 180 T CB 0.291 68.985 68.868 -0.291 0.000 0.975 180 T HN 0.597 nan 8.240 nan 0.000 0.509 181 H N 1.700 120.759 119.070 -0.018 0.000 2.589 181 H HA 0.421 4.981 4.556 0.005 0.000 0.335 181 H C 0.628 175.951 175.328 -0.007 0.000 1.019 181 H CA -0.935 55.100 56.048 -0.021 0.000 1.213 181 H CB 1.567 31.320 29.762 -0.016 0.000 1.472 181 H HN 0.464 nan 8.280 nan 0.000 0.508 182 L N 2.024 123.286 121.223 0.065 0.000 2.042 182 L HA -0.174 4.169 4.340 0.005 0.000 0.210 182 L C 1.738 178.620 176.870 0.020 0.000 1.076 182 L CA 1.750 56.597 54.840 0.012 0.000 0.749 182 L CB -0.121 41.925 42.059 -0.022 0.000 0.893 182 L HN 0.504 nan 8.230 nan 0.000 0.432 183 K N -0.540 119.884 120.400 0.040 0.000 2.211 183 K HA -0.050 4.273 4.320 0.005 0.000 0.203 183 K C 1.734 178.353 176.600 0.031 0.000 1.050 183 K CA 0.877 57.178 56.287 0.022 0.000 0.945 183 K CB -0.481 32.028 32.500 0.016 0.000 0.732 183 K HN 0.431 nan 8.250 nan 0.000 0.451 184 N N 0.221 118.959 118.700 0.063 0.000 2.305 184 N HA -0.057 4.686 4.740 0.005 0.000 0.179 184 N C 1.561 177.125 175.510 0.091 0.000 1.019 184 N CA 1.452 54.543 53.050 0.068 0.000 0.869 184 N CB 0.226 38.767 38.487 0.090 0.000 1.000 184 N HN 0.233 nan 8.380 nan 0.000 0.431 185 S N -2.491 113.278 115.700 0.116 0.000 2.649 185 S HA 0.362 4.835 4.470 0.005 0.000 0.246 185 S C 1.212 175.855 174.600 0.072 0.000 1.057 185 S CA 0.403 58.703 58.200 0.166 0.000 1.051 185 S CB 0.947 64.322 63.200 0.290 0.000 1.018 185 S HN 0.319 nan 8.310 nan 0.000 0.569 186 G N 0.566 109.334 108.800 -0.054 0.000 2.143 186 G HA2 -0.239 3.724 3.960 0.005 0.000 0.248 186 G HA3 -0.239 3.724 3.960 0.005 0.000 0.248 186 G C -0.316 174.228 174.900 -0.593 0.000 0.991 186 G CA 0.491 45.419 45.100 -0.287 0.000 0.689 186 G HN 0.586 nan 8.290 nan 0.000 0.522 187 Y N -0.822 119.462 120.300 -0.027 0.000 2.512 187 Y HA 0.701 5.254 4.550 0.005 0.000 0.348 187 Y C 0.028 175.862 175.900 -0.109 0.000 0.990 187 Y CA -1.299 56.759 58.100 -0.070 0.000 1.033 187 Y CB 2.257 40.669 38.460 -0.079 0.000 1.259 187 Y HN 0.141 nan 8.280 nan 0.000 0.461 188 E N 1.038 121.243 120.200 0.008 0.000 2.263 188 E HA 0.712 5.065 4.350 0.005 0.000 0.268 188 E C -0.523 175.992 176.600 -0.142 0.000 0.884 188 E CA -0.252 56.097 56.400 -0.085 0.000 0.766 188 E CB 1.738 31.401 29.700 -0.061 0.000 1.196 188 E HN 0.928 nan 8.360 nan 0.000 0.416 189 G N 3.697 112.356 108.800 -0.235 0.000 2.362 189 G HA2 0.082 4.045 3.960 0.005 0.000 0.656 189 G HA3 0.082 4.045 3.960 0.005 0.000 0.656 189 G C -3.054 171.623 174.900 -0.372 0.000 1.376 189 G CA -0.525 44.442 45.100 -0.223 0.000 0.971 189 G HN 0.485 nan 8.290 nan 0.000 0.636 190 P HA 0.297 nan 4.420 nan 0.000 0.282 190 P C 0.456 177.679 177.300 -0.128 0.000 1.259 190 P CA -0.576 62.420 63.100 -0.173 0.000 0.826 190 P CB 0.976 32.680 31.700 0.006 0.000 1.064 191 W N 0.820 122.111 121.300 -0.015 0.000 2.770 191 W HA 0.201 4.864 4.660 0.004 0.000 0.256 191 W C 0.930 177.322 176.519 -0.211 0.000 1.291 191 W CA 0.589 57.942 57.345 0.012 0.000 1.396 191 W CB 0.305 29.806 29.460 0.069 0.000 1.114 191 W HN 0.496 nan 8.180 nan 0.000 0.637 192 G N -1.612 107.063 108.800 -0.209 0.000 2.619 192 G HA2 0.422 4.385 3.960 0.005 0.000 0.305 192 G HA3 0.422 4.385 3.960 0.005 0.000 0.305 192 G C -0.007 174.606 174.900 -0.478 0.000 1.330 192 G CA 0.019 44.656 45.100 -0.772 0.000 0.789 192 G HN -0.129 nan 8.290 nan 0.000 0.487 193 A N -0.965 121.649 122.820 -0.343 0.000 1.911 193 A HA 0.611 4.934 4.320 0.005 0.000 0.212 193 A C 1.766 179.358 177.584 0.013 0.000 1.189 193 A CA 1.901 53.935 52.037 -0.005 0.000 0.639 193 A CB -0.299 18.766 19.000 0.107 0.000 0.839 193 A HN 1.850 nan 8.150 nan 0.000 0.449 194 A N 1.136 123.948 122.820 -0.013 0.000 3.293 194 A HA 0.329 4.652 4.320 0.005 0.000 0.282 194 A C 0.493 178.085 177.584 0.013 0.000 1.394 194 A CA 0.019 52.066 52.037 0.017 0.000 1.118 194 A CB -1.489 17.524 19.000 0.023 0.000 1.133 194 A HN 0.728 nan 8.150 nan 0.000 0.627 195 N N -0.080 118.633 118.700 0.022 0.000 2.501 195 N HA -0.098 4.645 4.740 0.005 0.000 0.195 195 N C 0.343 175.882 175.510 0.048 0.000 1.213 195 N CA 0.624 53.693 53.050 0.032 0.000 0.864 195 N CB -0.033 38.489 38.487 0.059 0.000 0.999 195 N HN 0.448 nan 8.380 nan 0.000 0.454 196 N N -0.514 118.218 118.700 0.053 0.000 2.299 196 N HA 0.101 4.844 4.740 0.005 0.000 0.246 196 N C -1.302 174.252 175.510 0.073 0.000 1.254 196 N CA -0.419 52.670 53.050 0.066 0.000 0.879 196 N CB 0.555 39.089 38.487 0.078 0.000 1.214 196 N HN -0.019 nan 8.380 nan 0.000 0.510 197 V N 1.170 121.124 119.914 0.066 0.000 2.531 197 V HA 0.419 4.542 4.120 0.005 0.000 0.301 197 V C -1.008 175.146 176.094 0.099 0.000 1.034 197 V CA -0.985 61.372 62.300 0.095 0.000 0.865 197 V CB 1.641 33.518 31.823 0.089 0.000 0.995 197 V HN 0.197 nan 8.190 nan 0.000 0.424 198 F N 5.446 125.395 119.950 -0.002 0.000 2.438 198 F HA 0.579 5.109 4.527 0.005 0.000 0.360 198 F C 0.707 176.597 175.800 0.149 0.000 1.118 198 F CA 0.386 58.360 58.000 -0.044 0.000 1.164 198 F CB 0.633 39.502 39.000 -0.219 0.000 1.131 198 F HN 0.723 nan 8.300 nan 0.000 0.527 199 T N 0.741 115.286 114.554 -0.015 0.000 2.696 199 T HA 0.246 4.599 4.350 0.005 0.000 0.291 199 T C 0.180 174.949 174.700 0.114 0.000 1.095 199 T CA -0.711 61.523 62.100 0.223 0.000 1.026 199 T CB 1.207 70.145 68.868 0.116 0.000 1.390 199 T HN 0.615 nan 8.240 nan 0.000 0.513 200 N N -0.720 118.087 118.700 0.178 0.000 2.362 200 N HA 0.058 4.801 4.740 0.005 0.000 0.211 200 N C 1.162 176.658 175.510 -0.024 0.000 1.170 200 N CA -0.319 52.730 53.050 -0.002 0.000 0.828 200 N CB 0.141 38.690 38.487 0.103 0.000 1.034 200 N HN 0.723 nan 8.380 nan 0.000 0.475 201 E N 0.632 120.791 120.200 -0.067 0.000 2.153 201 E HA -0.234 4.119 4.350 0.005 0.000 0.194 201 E C 1.191 177.739 176.600 -0.087 0.000 0.988 201 E CA 0.713 57.078 56.400 -0.058 0.000 0.811 201 E CB -0.110 29.546 29.700 -0.072 0.000 0.746 201 E HN 0.548 nan 8.360 nan 0.000 0.466 202 F N 0.543 120.249 119.950 -0.408 0.000 2.091 202 F HA -0.293 4.236 4.527 0.005 0.000 0.299 202 F C 1.547 177.097 175.800 -0.416 0.000 1.103 202 F CA 1.884 59.584 58.000 -0.500 0.000 1.228 202 F CB -0.490 38.007 39.000 -0.839 0.000 0.984 202 F HN 0.081 nan 8.300 nan 0.000 0.477 203 Y N -0.057 120.163 120.300 -0.133 0.000 2.200 203 Y HA -0.139 4.414 4.550 0.005 0.000 0.290 203 Y C 2.352 178.171 175.900 -0.135 0.000 1.137 203 Y CA 1.232 59.219 58.100 -0.189 0.000 1.163 203 Y CB -0.817 37.581 38.460 -0.103 0.000 0.988 203 Y HN 0.039 nan 8.280 nan 0.000 0.518 204 L N -0.016 121.243 121.223 0.059 0.000 2.046 204 L HA -0.259 4.084 4.340 0.005 0.000 0.208 204 L C 1.988 178.888 176.870 0.051 0.000 1.077 204 L CA 1.281 56.149 54.840 0.046 0.000 0.747 204 L CB -0.538 41.546 42.059 0.042 0.000 0.896 204 L HN 0.265 nan 8.230 nan 0.000 0.432 205 N N -0.054 118.673 118.700 0.045 0.000 2.142 205 N HA -0.123 4.620 4.740 0.005 0.000 0.186 205 N C 1.959 177.687 175.510 0.363 0.000 1.023 205 N CA 1.060 54.223 53.050 0.188 0.000 0.852 205 N CB -0.374 38.243 38.487 0.217 0.000 0.998 205 N HN 0.242 nan 8.380 nan 0.000 0.424 206 L N 0.559 121.832 121.223 0.084 0.000 2.013 206 L HA -0.163 4.180 4.340 0.005 0.000 0.212 206 L C 2.055 179.032 176.870 0.179 0.000 1.073 206 L CA 1.133 55.984 54.840 0.019 0.000 0.753 206 L CB -0.327 41.495 42.059 -0.395 0.000 0.890 206 L HN 0.158 nan 8.230 nan 0.000 0.432 207 L N -1.261 120.007 121.223 0.075 0.000 2.179 207 L HA -0.121 4.222 4.340 0.005 0.000 0.208 207 L C 1.651 178.569 176.870 0.079 0.000 1.096 207 L CA 1.297 56.169 54.840 0.053 0.000 0.779 207 L CB -0.304 41.764 42.059 0.016 0.000 0.922 207 L HN 0.346 nan 8.230 nan 0.000 0.443 208 N N -1.776 116.973 118.700 0.081 0.000 2.294 208 N HA 0.030 4.773 4.740 0.005 0.000 0.186 208 N C 0.173 175.653 175.510 -0.050 0.000 1.107 208 N CA -0.239 52.824 53.050 0.021 0.000 0.884 208 N CB 0.722 39.221 38.487 0.019 0.000 1.030 208 N HN 0.135 nan 8.380 nan 0.000 0.482 209 E N 1.195 121.317 120.200 -0.131 0.000 2.345 209 E HA 0.038 4.391 4.350 0.005 0.000 0.259 209 E C -0.822 175.451 176.600 -0.546 0.000 1.117 209 E CA 0.004 56.118 56.400 -0.476 0.000 0.913 209 E CB 0.825 29.916 29.700 -1.015 0.000 1.057 209 E HN 0.047 nan 8.360 nan 0.000 0.432 210 D N 1.407 121.512 120.400 -0.491 0.000 2.396 210 D HA 0.141 4.784 4.640 0.005 0.000 0.225 210 D C -1.174 174.967 176.300 -0.264 0.000 1.121 210 D CA -0.393 53.456 54.000 -0.251 0.000 0.853 210 D CB 0.045 40.767 40.800 -0.129 0.000 1.043 210 D HN 0.176 nan 8.370 nan 0.000 0.500 211 W N 3.580 124.973 121.300 0.155 0.000 2.417 211 W HA 0.439 5.102 4.660 0.005 0.000 0.317 211 W C 0.603 177.310 176.519 0.313 0.000 1.121 211 W CA -0.922 56.570 57.345 0.245 0.000 1.208 211 W CB 1.229 30.868 29.460 0.299 0.000 1.253 211 W HN -0.015 nan 8.180 nan 0.000 0.533 212 K N 2.847 123.552 120.400 0.509 0.000 2.345 212 K HA 0.376 4.699 4.320 0.005 0.000 0.255 212 K C -1.254 175.361 176.600 0.024 0.000 0.934 212 K CA -1.353 55.090 56.287 0.261 0.000 0.801 212 K CB 2.170 34.734 32.500 0.107 0.000 1.137 212 K HN 0.248 nan 8.250 nan 0.000 0.424 213 L N 3.694 124.665 121.223 -0.419 0.000 2.385 213 L HA 0.163 4.506 4.340 0.005 0.000 0.281 213 L C -0.567 176.028 176.870 -0.458 0.000 1.106 213 L CA 0.888 55.152 54.840 -0.960 0.000 0.856 213 L CB -0.090 41.131 42.059 -1.396 0.000 1.186 213 L HN 0.580 nan 8.230 nan 0.000 0.453 214 E N 4.014 124.011 120.200 -0.338 0.000 2.359 214 E HA 0.454 4.807 4.350 0.005 0.000 0.266 214 E C -1.012 175.487 176.600 -0.168 0.000 0.920 214 E CA -1.158 55.131 56.400 -0.186 0.000 0.788 214 E CB 2.008 31.646 29.700 -0.103 0.000 1.279 214 E HN 0.408 nan 8.360 nan 0.000 0.438 215 K N 1.651 121.980 120.400 -0.120 0.000 2.159 215 K HA 0.209 4.532 4.320 0.005 0.000 0.266 215 K C -0.238 176.313 176.600 -0.082 0.000 0.975 215 K CA -0.567 55.659 56.287 -0.102 0.000 0.865 215 K CB 0.848 33.293 32.500 -0.092 0.000 1.087 215 K HN 0.452 nan 8.250 nan 0.000 0.446 216 N N 0.555 119.204 118.700 -0.084 0.000 2.418 216 N HA 0.051 4.795 4.740 0.005 0.000 0.283 216 N C 0.070 175.529 175.510 -0.084 0.000 1.267 216 N CA -0.247 52.756 53.050 -0.078 0.000 0.975 216 N CB 0.359 38.797 38.487 -0.081 0.000 1.167 216 N HN 0.320 nan 8.380 nan 0.000 0.581 217 D N -1.477 118.878 120.400 -0.076 0.000 2.371 217 D HA 0.072 4.715 4.640 0.005 0.000 0.221 217 D C 0.739 176.992 176.300 -0.079 0.000 0.986 217 D CA 0.642 54.602 54.000 -0.067 0.000 0.899 217 D CB -0.311 40.457 40.800 -0.053 0.000 0.902 217 D HN 0.665 nan 8.370 nan 0.000 0.530 218 A N 0.196 122.950 122.820 -0.110 0.000 2.345 218 A HA 0.068 4.391 4.320 0.005 0.000 0.225 218 A C 0.911 178.418 177.584 -0.129 0.000 1.243 218 A CA -0.065 51.897 52.037 -0.124 0.000 0.875 218 A CB -0.549 18.349 19.000 -0.170 0.000 0.929 218 A HN 0.284 nan 8.150 nan 0.000 0.502 219 N N -0.467 118.165 118.700 -0.114 0.000 2.776 219 N HA -0.139 4.604 4.740 0.005 0.000 0.250 219 N C -1.146 174.293 175.510 -0.118 0.000 1.112 219 N CA 0.408 53.398 53.050 -0.100 0.000 0.733 219 N CB -0.889 37.552 38.487 -0.077 0.000 1.097 219 N HN 0.547 nan 8.380 nan 0.000 0.558 220 N N 1.312 119.912 118.700 -0.166 0.000 2.417 220 N HA 0.209 4.952 4.740 0.005 0.000 0.300 220 N C -0.715 174.738 175.510 -0.094 0.000 1.102 220 N CA -0.177 52.772 53.050 -0.169 0.000 0.886 220 N CB 1.143 39.385 38.487 -0.409 0.000 1.203 220 N HN 0.201 nan 8.380 nan 0.000 0.496 221 E N 1.087 121.264 120.200 -0.039 0.000 2.338 221 E HA 0.104 4.457 4.350 0.005 0.000 0.272 221 E C -0.163 176.448 176.600 0.020 0.000 1.029 221 E CA -0.128 56.225 56.400 -0.079 0.000 0.872 221 E CB 0.806 30.416 29.700 -0.149 0.000 1.015 221 E HN 0.490 nan 8.360 nan 0.000 0.417 222 Q N 1.712 121.460 119.800 -0.087 0.000 2.511 222 Q HA 0.399 4.742 4.340 0.005 0.000 0.289 222 Q C -1.445 174.437 176.000 -0.196 0.000 1.021 222 Q CA -1.048 54.735 55.803 -0.034 0.000 0.785 222 Q CB 0.999 29.813 28.738 0.128 0.000 1.472 222 Q HN 0.394 nan 8.270 nan 0.000 0.411 223 W N 1.312 122.561 121.300 -0.085 0.000 2.338 223 W HA 0.439 5.101 4.660 0.004 0.000 0.307 223 W C -0.676 175.954 176.519 0.184 0.000 1.167 223 W CA 0.219 57.527 57.345 -0.062 0.000 1.208 223 W CB 1.223 30.479 29.460 -0.341 0.000 1.228 223 W HN 0.460 nan 8.180 nan 0.000 0.499 224 D N 1.318 122.005 120.400 0.478 0.000 2.457 224 D HA 0.368 5.011 4.640 0.005 0.000 0.240 224 D C -0.477 176.032 176.300 0.347 0.000 1.041 224 D CA -0.483 53.752 54.000 0.393 0.000 0.861 224 D CB 2.021 42.909 40.800 0.148 0.000 1.394 224 D HN 0.226 nan 8.370 nan 0.000 0.473 225 S N -0.171 115.588 115.700 0.098 0.000 2.621 225 S HA 0.288 4.761 4.470 0.005 0.000 0.302 225 S C 0.986 175.448 174.600 -0.229 0.000 1.093 225 S CA -0.751 57.287 58.200 -0.270 0.000 1.017 225 S CB 2.102 64.845 63.200 -0.761 0.000 1.077 225 S HN 0.451 nan 8.310 nan 0.000 0.517 226 K N 0.855 121.107 120.400 -0.246 0.000 2.362 226 K HA -0.014 4.309 4.320 0.005 0.000 0.200 226 K C 1.270 177.707 176.600 -0.273 0.000 1.046 226 K CA 1.305 57.470 56.287 -0.203 0.000 0.952 226 K CB -0.524 31.880 32.500 -0.161 0.000 0.753 226 K HN 0.425 nan 8.250 nan 0.000 0.466 227 S N 0.561 115.996 115.700 -0.441 0.000 2.515 227 S HA 0.059 4.532 4.470 0.005 0.000 0.231 227 S C 1.188 175.389 174.600 -0.665 0.000 0.987 227 S CA 0.830 58.647 58.200 -0.639 0.000 0.936 227 S CB -0.059 62.475 63.200 -1.110 0.000 0.766 227 S HN 0.747 nan 8.310 nan 0.000 0.528 228 G N 0.352 108.889 108.800 -0.438 0.000 2.130 228 G HA2 -0.221 3.742 3.960 0.005 0.000 0.216 228 G HA3 -0.221 3.742 3.960 0.005 0.000 0.216 228 G C -0.137 174.763 174.900 -0.001 0.000 0.999 228 G CA -0.308 44.676 45.100 -0.193 0.000 0.686 228 G HN 0.557 nan 8.290 nan 0.000 0.515 229 Y N -0.891 119.427 120.300 0.030 0.000 2.534 229 Y HA 0.770 5.323 4.550 0.005 0.000 0.329 229 Y C 0.608 176.665 175.900 0.262 0.000 1.154 229 Y CA -1.231 56.946 58.100 0.127 0.000 1.192 229 Y CB 1.484 40.071 38.460 0.212 0.000 1.275 229 Y HN 0.334 nan 8.280 nan 0.000 0.491 230 M N 0.808 120.643 119.600 0.391 0.000 2.631 230 M HA 0.703 5.186 4.480 0.005 0.000 0.288 230 M C -1.735 174.591 176.300 0.045 0.000 1.260 230 M CA -0.789 54.661 55.300 0.251 0.000 0.842 230 M CB 2.462 35.059 32.600 -0.003 0.000 1.743 230 M HN 0.356 nan 8.290 nan 0.000 0.461 231 M N 2.464 122.026 119.600 -0.063 0.000 2.393 231 M HA 0.552 5.035 4.480 0.005 0.000 0.299 231 M C -1.230 175.106 176.300 0.060 0.000 1.103 231 M CA -0.462 54.803 55.300 -0.059 0.000 0.910 231 M CB 2.124 34.471 32.600 -0.423 0.000 1.659 231 M HN 0.878 nan 8.290 nan 0.000 0.445 232 L N 3.295 124.583 121.223 0.108 0.000 2.464 232 L HA 0.161 4.504 4.340 0.005 0.000 0.264 232 L C -1.245 175.730 176.870 0.174 0.000 1.199 232 L CA -1.369 53.476 54.840 0.007 0.000 0.818 232 L CB 0.056 42.075 42.059 -0.066 0.000 1.102 232 L HN 0.441 nan 8.230 nan 0.000 0.473 233 P HA -0.171 nan 4.420 nan 0.000 0.216 233 P C 1.441 178.884 177.300 0.237 0.000 1.150 233 P CA 1.558 64.834 63.100 0.294 0.000 0.843 233 P CB -0.035 31.790 31.700 0.209 0.000 0.787 234 T N -3.744 110.917 114.554 0.177 0.000 2.867 234 T HA -0.127 4.226 4.350 0.005 0.000 0.268 234 T C 1.446 176.257 174.700 0.186 0.000 1.057 234 T CA 1.209 63.428 62.100 0.200 0.000 1.136 234 T CB -0.997 67.998 68.868 0.212 0.000 0.874 234 T HN 0.056 nan 8.240 nan 0.000 0.466 235 D N 0.519 121.048 120.400 0.216 0.000 2.097 235 D HA -0.093 4.550 4.640 0.005 0.000 0.195 235 D C 1.742 178.050 176.300 0.013 0.000 0.989 235 D CA 1.227 55.361 54.000 0.222 0.000 0.827 235 D CB -0.541 40.472 40.800 0.356 0.000 0.966 235 D HN 0.484 nan 8.370 nan 0.000 0.456 236 Y N 1.818 122.006 120.300 -0.187 0.000 2.333 236 Y HA -0.228 4.324 4.550 0.005 0.000 0.290 236 Y C 2.493 178.248 175.900 -0.242 0.000 1.144 236 Y CA 1.551 59.394 58.100 -0.428 0.000 1.228 236 Y CB -0.041 37.932 38.460 -0.812 0.000 0.985 236 Y HN -0.043 nan 8.280 nan 0.000 0.542 237 S N -0.220 115.512 115.700 0.052 0.000 2.440 237 S HA -0.203 4.270 4.470 0.005 0.000 0.238 237 S C 1.750 176.387 174.600 0.061 0.000 1.010 237 S CA 1.413 59.669 58.200 0.094 0.000 0.972 237 S CB -0.949 62.372 63.200 0.202 0.000 0.774 237 S HN 0.568 nan 8.310 nan 0.000 0.501 238 L N 0.996 122.197 121.223 -0.036 0.000 2.362 238 L HA 0.127 4.470 4.340 0.005 0.000 0.219 238 L C 2.254 179.092 176.870 -0.054 0.000 1.134 238 L CA 1.090 55.910 54.840 -0.034 0.000 0.807 238 L CB -0.696 41.297 42.059 -0.110 0.000 0.927 238 L HN 0.554 nan 8.230 nan 0.000 0.447 239 I N -5.067 115.357 120.570 -0.243 0.000 4.057 239 I HA 0.038 4.211 4.170 0.005 0.000 0.334 239 I C 1.897 177.867 176.117 -0.246 0.000 1.308 239 I CA 0.173 61.306 61.300 -0.279 0.000 1.125 239 I CB 0.029 37.765 38.000 -0.441 0.000 1.034 239 I HN 0.108 nan 8.210 nan 0.000 0.401 240 Q N 1.361 121.045 119.800 -0.194 0.000 2.212 240 Q HA 0.041 4.384 4.340 0.005 0.000 0.199 240 Q C 0.556 176.555 176.000 -0.002 0.000 0.950 240 Q CA 0.667 56.424 55.803 -0.077 0.000 0.863 240 Q CB 0.233 28.973 28.738 0.003 0.000 0.944 240 Q HN 0.521 nan 8.270 nan 0.000 0.465 241 D N 0.856 121.282 120.400 0.043 0.000 2.277 241 D HA 0.040 4.683 4.640 0.005 0.000 0.249 241 D C -1.804 174.496 176.300 0.000 0.000 1.134 241 D CA -2.045 51.973 54.000 0.030 0.000 0.863 241 D CB 1.695 42.526 40.800 0.051 0.000 1.143 241 D HN -0.069 nan 8.370 nan 0.000 0.458 242 P HA -0.097 nan 4.420 nan 0.000 0.221 242 P C 0.911 178.189 177.300 -0.037 0.000 1.150 242 P CA 0.907 63.989 63.100 -0.030 0.000 0.800 242 P CB 0.590 32.271 31.700 -0.031 0.000 0.787 243 K N -0.644 119.710 120.400 -0.078 0.000 2.031 243 K HA -0.097 4.226 4.320 0.005 0.000 0.205 243 K C 2.496 179.094 176.600 -0.002 0.000 1.049 243 K CA 1.257 57.491 56.287 -0.088 0.000 0.939 243 K CB -0.610 31.787 32.500 -0.173 0.000 0.717 243 K HN 0.235 nan 8.250 nan 0.000 0.438 244 Y N 0.832 121.117 120.300 -0.024 0.000 2.224 244 Y HA -0.222 4.333 4.550 0.009 0.000 0.289 244 Y C 2.370 178.237 175.900 -0.054 0.000 1.146 244 Y CA -0.009 58.076 58.100 -0.026 0.000 1.182 244 Y CB -0.049 38.411 38.460 -0.001 0.000 0.983 244 Y HN 0.034 nan 8.280 nan 0.000 0.524 245 L N -0.189 121.090 121.223 0.093 0.000 2.042 245 L HA -0.227 4.116 4.340 0.005 0.000 0.210 245 L C 2.277 179.128 176.870 -0.031 0.000 1.076 245 L CA 1.757 56.598 54.840 0.002 0.000 0.749 245 L CB -0.874 41.168 42.059 -0.029 0.000 0.893 245 L HN -0.033 nan 8.230 nan 0.000 0.432 246 S N -0.259 115.420 115.700 -0.035 0.000 2.370 246 S HA -0.164 4.309 4.470 0.005 0.000 0.226 246 S C 1.918 176.443 174.600 -0.125 0.000 1.033 246 S CA 1.933 60.093 58.200 -0.068 0.000 1.011 246 S CB -0.494 62.670 63.200 -0.060 0.000 0.852 246 S HN 0.533 nan 8.310 nan 0.000 0.457 247 I N 0.776 121.266 120.570 -0.133 0.000 2.353 247 I HA -0.086 4.087 4.170 0.005 0.000 0.248 247 I C 2.135 178.011 176.117 -0.401 0.000 1.119 247 I CA 0.549 61.665 61.300 -0.307 0.000 1.417 247 I CB -0.488 37.382 38.000 -0.216 0.000 1.078 247 I HN 0.110 nan 8.210 nan 0.000 0.421 248 V N 1.328 121.143 119.914 -0.164 0.000 2.282 248 V HA -0.335 3.788 4.120 0.005 0.000 0.249 248 V C 2.476 178.486 176.094 -0.139 0.000 1.057 248 V CA 2.010 64.261 62.300 -0.081 0.000 1.032 248 V CB -0.749 31.100 31.823 0.043 0.000 0.645 248 V HN 0.403 nan 8.190 nan 0.000 0.447 249 K N -0.390 119.939 120.400 -0.118 0.000 2.097 249 K HA -0.208 4.115 4.320 0.005 0.000 0.206 249 K C 2.166 178.690 176.600 -0.127 0.000 1.049 249 K CA 1.705 57.936 56.287 -0.094 0.000 0.933 249 K CB -0.216 32.240 32.500 -0.073 0.000 0.717 249 K HN 0.572 nan 8.250 nan 0.000 0.442 250 E N -0.015 120.056 120.200 -0.214 0.000 2.051 250 E HA -0.190 4.163 4.350 0.005 0.000 0.192 250 E C 1.903 178.412 176.600 -0.151 0.000 0.991 250 E CA 1.442 57.711 56.400 -0.218 0.000 0.799 250 E CB -0.130 29.369 29.700 -0.336 0.000 0.748 250 E HN 0.446 nan 8.360 nan 0.000 0.449 251 Y N 0.044 120.187 120.300 -0.262 0.000 2.293 251 Y HA -0.107 4.447 4.550 0.006 0.000 0.291 251 Y C 2.424 178.161 175.900 -0.271 0.000 1.137 251 Y CA 0.012 57.886 58.100 -0.378 0.000 1.202 251 Y CB -0.000 37.860 38.460 -0.999 0.000 0.990 251 Y HN 0.089 nan 8.280 nan 0.000 0.537 252 A N 0.248 123.035 122.820 -0.056 0.000 2.070 252 A HA -0.157 4.166 4.320 0.005 0.000 0.220 252 A C 1.637 179.237 177.584 0.027 0.000 1.159 252 A CA 1.439 53.498 52.037 0.036 0.000 0.656 252 A CB -0.363 18.664 19.000 0.045 0.000 0.800 252 A HN 0.435 nan 8.150 nan 0.000 0.453 253 N N -0.597 118.109 118.700 0.011 0.000 2.203 253 N HA 0.041 4.784 4.740 0.005 0.000 0.207 253 N C -0.944 174.582 175.510 0.027 0.000 1.130 253 N CA 0.237 53.294 53.050 0.012 0.000 0.861 253 N CB 0.742 39.225 38.487 -0.006 0.000 1.005 253 N HN 0.338 nan 8.380 nan 0.000 0.507 254 D N 0.523 120.958 120.400 0.059 0.000 2.445 254 D HA 0.115 4.758 4.640 0.005 0.000 0.236 254 D C 0.719 177.090 176.300 0.118 0.000 1.315 254 D CA -0.160 53.885 54.000 0.075 0.000 0.924 254 D CB 0.657 41.507 40.800 0.083 0.000 1.447 254 D HN -0.114 nan 8.370 nan 0.000 0.532 255 Q N 0.900 120.733 119.800 0.055 0.000 2.096 255 Q HA -0.180 4.163 4.340 0.005 0.000 0.204 255 Q C 0.898 176.871 176.000 -0.046 0.000 0.982 255 Q CA 1.698 57.510 55.803 0.016 0.000 0.850 255 Q CB 0.202 28.859 28.738 -0.135 0.000 0.901 255 Q HN 0.444 nan 8.270 nan 0.000 0.422 256 D N 0.511 120.878 120.400 -0.055 0.000 2.117 256 D HA -0.182 4.461 4.640 0.005 0.000 0.197 256 D C 1.805 178.160 176.300 0.092 0.000 0.987 256 D CA 1.170 55.152 54.000 -0.029 0.000 0.829 256 D CB 0.085 40.874 40.800 -0.018 0.000 0.961 256 D HN -0.073 nan 8.370 nan 0.000 0.460 257 K N -0.468 120.011 120.400 0.132 0.000 2.057 257 K HA -0.128 4.195 4.320 0.005 0.000 0.207 257 K C 1.913 178.650 176.600 0.229 0.000 1.049 257 K CA 1.015 57.418 56.287 0.193 0.000 0.931 257 K CB -0.899 31.739 32.500 0.229 0.000 0.714 257 K HN 0.211 nan 8.250 nan 0.000 0.440 258 F N 0.277 120.269 119.950 0.070 0.000 2.095 258 F HA -0.123 4.407 4.527 0.005 0.000 0.298 258 F C 1.692 177.567 175.800 0.125 0.000 1.104 258 F CA 1.494 59.371 58.000 -0.204 0.000 1.232 258 F CB -0.783 38.136 39.000 -0.136 0.000 0.987 258 F HN 0.075 nan 8.300 nan 0.000 0.475 259 F N 0.723 120.490 119.950 -0.305 0.000 2.095 259 F HA -0.245 4.285 4.527 0.005 0.000 0.298 259 F C 2.491 178.174 175.800 -0.195 0.000 1.104 259 F CA 1.410 59.213 58.000 -0.329 0.000 1.232 259 F CB -0.353 38.574 39.000 -0.122 0.000 0.987 259 F HN -0.080 nan 8.300 nan 0.000 0.475 260 K N -0.070 120.387 120.400 0.094 0.000 2.057 260 K HA -0.181 4.142 4.320 0.005 0.000 0.207 260 K C 1.492 178.094 176.600 0.005 0.000 1.049 260 K CA 1.681 57.995 56.287 0.046 0.000 0.931 260 K CB -0.260 32.280 32.500 0.065 0.000 0.714 260 K HN 0.167 nan 8.250 nan 0.000 0.440 261 D N 0.290 120.695 120.400 0.008 0.000 2.149 261 D HA -0.126 4.517 4.640 0.005 0.000 0.201 261 D C 1.599 177.865 176.300 -0.056 0.000 0.972 261 D CA 0.707 54.715 54.000 0.015 0.000 0.835 261 D CB -0.241 40.632 40.800 0.121 0.000 0.966 261 D HN 0.057 nan 8.370 nan 0.000 0.476 262 F N 1.327 121.100 119.950 -0.295 0.000 2.095 262 F HA -0.244 4.286 4.527 0.005 0.000 0.298 262 F C 2.554 178.245 175.800 -0.183 0.000 1.104 262 F CA 1.633 59.450 58.000 -0.304 0.000 1.232 262 F CB -0.343 38.282 39.000 -0.625 0.000 0.987 262 F HN -0.131 nan 8.300 nan 0.000 0.475 263 S N -0.035 115.600 115.700 -0.109 0.000 2.359 263 S HA -0.258 4.215 4.470 0.005 0.000 0.224 263 S C 2.115 176.646 174.600 -0.115 0.000 1.035 263 S CA 1.866 60.009 58.200 -0.095 0.000 1.018 263 S CB -0.390 62.778 63.200 -0.053 0.000 0.876 263 S HN 0.492 nan 8.310 nan 0.000 0.448 264 K N 0.657 120.996 120.400 -0.101 0.000 2.026 264 K HA 0.011 4.334 4.320 0.005 0.000 0.208 264 K C 2.470 179.002 176.600 -0.113 0.000 1.048 264 K CA 1.225 57.461 56.287 -0.086 0.000 0.929 264 K CB -0.415 32.054 32.500 -0.051 0.000 0.713 264 K HN 0.441 nan 8.250 nan 0.000 0.439 265 A N 0.827 123.555 122.820 -0.155 0.000 1.898 265 A HA -0.148 4.175 4.320 0.005 0.000 0.216 265 A C 1.998 179.483 177.584 -0.166 0.000 1.181 265 A CA 1.075 53.020 52.037 -0.153 0.000 0.620 265 A CB -0.673 18.228 19.000 -0.165 0.000 0.819 265 A HN 0.341 nan 8.150 nan 0.000 0.442 266 F N 0.329 119.965 119.950 -0.524 0.000 2.146 266 F HA -0.127 4.403 4.527 0.005 0.000 0.298 266 F C 2.343 178.023 175.800 -0.200 0.000 1.096 266 F CA 1.805 59.525 58.000 -0.466 0.000 1.275 266 F CB -0.000 38.525 39.000 -0.791 0.000 1.008 266 F HN 0.413 nan 8.300 nan 0.000 0.480 267 E N 0.699 120.818 120.200 -0.135 0.000 2.058 267 E HA -0.326 4.027 4.350 0.005 0.000 0.194 267 E C 2.281 178.778 176.600 -0.171 0.000 0.997 267 E CA 1.653 57.959 56.400 -0.157 0.000 0.801 267 E CB -0.239 29.396 29.700 -0.107 0.000 0.746 267 E HN 0.395 nan 8.360 nan 0.000 0.450 268 K N 0.300 120.618 120.400 -0.137 0.000 2.032 268 K HA -0.207 4.116 4.320 0.005 0.000 0.209 268 K C 2.350 178.871 176.600 -0.131 0.000 1.048 268 K CA 1.356 57.572 56.287 -0.118 0.000 0.927 268 K CB -0.262 32.192 32.500 -0.078 0.000 0.712 268 K HN 0.174 nan 8.250 nan 0.000 0.441 269 L N 1.546 122.708 121.223 -0.102 0.000 2.013 269 L HA -0.170 4.174 4.340 0.005 0.000 0.212 269 L C 1.972 178.777 176.870 -0.109 0.000 1.073 269 L CA 1.659 56.475 54.840 -0.040 0.000 0.753 269 L CB -0.305 41.781 42.059 0.045 0.000 0.890 269 L HN 0.251 nan 8.230 nan 0.000 0.432 270 L N -1.109 119.993 121.223 -0.203 0.000 2.376 270 L HA -0.102 4.241 4.340 0.005 0.000 0.219 270 L C 1.926 178.724 176.870 -0.120 0.000 1.133 270 L CA 0.845 55.586 54.840 -0.167 0.000 0.816 270 L CB -0.332 41.583 42.059 -0.241 0.000 0.933 270 L HN 0.391 nan 8.230 nan 0.000 0.449 271 E N -1.202 118.911 120.200 -0.145 0.000 2.489 271 E HA 0.059 4.412 4.350 0.005 0.000 0.204 271 E C 0.039 176.503 176.600 -0.225 0.000 1.006 271 E CA -0.378 55.972 56.400 -0.083 0.000 0.936 271 E CB 0.420 30.115 29.700 -0.008 0.000 1.002 271 E HN 0.320 nan 8.360 nan 0.000 0.488 272 N N 0.786 119.228 118.700 -0.430 0.000 2.412 272 N HA -0.022 4.721 4.740 0.005 0.000 0.258 272 N C 0.955 175.814 175.510 -1.085 0.000 1.236 272 N CA 1.469 53.936 53.050 -0.972 0.000 0.882 272 N CB 1.111 38.741 38.487 -1.429 0.000 1.066 272 N HN 0.350 nan 8.380 nan 0.000 0.465 273 G N 1.436 109.698 108.800 -0.897 0.000 2.213 273 G HA2 -0.249 3.714 3.960 0.005 0.000 0.236 273 G HA3 -0.249 3.714 3.960 0.005 0.000 0.236 273 G C 0.114 174.918 174.900 -0.159 0.000 0.991 273 G CA -0.185 44.749 45.100 -0.277 0.000 0.629 273 G HN 0.537 nan 8.290 nan 0.000 0.517 274 I N 2.025 122.443 120.570 -0.254 0.000 2.359 274 I HA 0.419 4.592 4.170 0.005 0.000 0.294 274 I C 0.098 175.954 176.117 -0.435 0.000 0.987 274 I CA -0.584 60.491 61.300 -0.375 0.000 1.225 274 I CB 1.849 39.559 38.000 -0.483 0.000 1.366 274 I HN -0.035 nan 8.210 nan 0.000 0.466 275 T N 6.358 120.656 114.554 -0.427 0.000 2.744 275 T HA 0.423 4.776 4.350 0.005 0.000 0.291 275 T C -0.428 174.005 174.700 -0.445 0.000 0.957 275 T CA -0.180 61.735 62.100 -0.307 0.000 1.002 275 T CB 0.056 68.815 68.868 -0.181 0.000 0.919 275 T HN 0.116 nan 8.240 nan 0.000 0.468 276 F N 4.714 124.620 119.950 -0.074 0.000 2.391 276 F HA 0.373 4.903 4.527 0.005 0.000 0.359 276 F C -1.601 174.162 175.800 -0.063 0.000 1.122 276 F CA -2.476 55.476 58.000 -0.081 0.000 1.120 276 F CB 0.351 39.278 39.000 -0.122 0.000 1.142 276 F HN 0.359 nan 8.300 nan 0.000 0.483 277 P HA -0.018 nan 4.420 nan 0.000 0.269 277 P C 0.930 178.257 177.300 0.045 0.000 1.217 277 P CA -0.395 62.730 63.100 0.041 0.000 0.783 277 P CB 0.801 32.520 31.700 0.031 0.000 0.898 278 K N 1.825 122.238 120.400 0.021 0.000 2.147 278 K HA -0.178 4.145 4.320 0.005 0.000 0.205 278 K C 0.220 176.821 176.600 0.001 0.000 1.049 278 K CA 1.896 58.187 56.287 0.008 0.000 0.936 278 K CB -0.283 32.218 32.500 0.001 0.000 0.722 278 K HN 0.489 nan 8.250 nan 0.000 0.446 279 D N 0.166 120.571 120.400 0.008 0.000 2.358 279 D HA 0.137 4.780 4.640 0.005 0.000 0.224 279 D C 0.235 176.539 176.300 0.006 0.000 1.123 279 D CA -0.216 53.786 54.000 0.004 0.000 0.833 279 D CB 0.091 40.897 40.800 0.010 0.000 0.946 279 D HN 0.241 nan 8.370 nan 0.000 0.505 280 A N 1.596 124.422 122.820 0.011 0.000 2.448 280 A HA 0.425 4.748 4.320 0.005 0.000 0.239 280 A C -1.825 175.726 177.584 -0.054 0.000 1.080 280 A CA -0.877 51.164 52.037 0.007 0.000 0.779 280 A CB -0.303 18.733 19.000 0.059 0.000 1.026 280 A HN 0.096 nan 8.150 nan 0.000 0.499 281 P HA 0.162 nan 4.420 nan 0.000 0.269 281 P C -0.078 177.058 177.300 -0.275 0.000 1.215 281 P CA -0.183 62.840 63.100 -0.129 0.000 0.780 281 P CB 0.278 31.915 31.700 -0.105 0.000 0.898 282 S N 2.323 117.881 115.700 -0.235 0.000 2.576 282 S HA 0.182 4.655 4.470 0.005 0.000 0.272 282 S C -2.041 172.268 174.600 -0.485 0.000 1.352 282 S CA -0.553 57.472 58.200 -0.291 0.000 1.021 282 S CB -0.944 62.145 63.200 -0.185 0.000 0.887 282 S HN 0.418 nan 8.310 nan 0.000 0.542 283 P HA 0.116 nan 4.420 nan 0.000 0.266 283 P C -0.830 176.267 177.300 -0.339 0.000 1.195 283 P CA 0.246 63.041 63.100 -0.509 0.000 0.768 283 P CB 0.149 31.633 31.700 -0.359 0.000 0.838 284 F N 1.924 121.762 119.950 -0.187 0.000 2.394 284 F HA 0.407 4.938 4.527 0.005 0.000 0.340 284 F C 0.919 176.479 175.800 -0.400 0.000 1.105 284 F CA -0.776 57.064 58.000 -0.267 0.000 1.124 284 F CB 0.693 39.513 39.000 -0.300 0.000 1.145 284 F HN 0.020 nan 8.300 nan 0.000 0.505 285 I N 4.134 124.611 120.570 -0.156 0.000 2.390 285 I HA 0.216 4.389 4.170 0.005 0.000 0.283 285 I C -0.822 175.207 176.117 -0.148 0.000 1.016 285 I CA -0.544 60.660 61.300 -0.161 0.000 1.151 285 I CB 0.574 38.526 38.000 -0.079 0.000 1.293 285 I HN 0.360 nan 8.210 nan 0.000 0.458 286 F N 4.970 124.965 119.950 0.074 0.000 2.429 286 F HA 0.288 4.818 4.527 0.005 0.000 0.348 286 F C 0.958 176.580 175.800 -0.297 0.000 1.109 286 F CA -0.483 57.383 58.000 -0.223 0.000 1.232 286 F CB 0.462 39.031 39.000 -0.718 0.000 1.157 286 F HN 0.281 nan 8.300 nan 0.000 0.564 287 K N 1.311 121.667 120.400 -0.075 0.000 2.270 287 K HA 0.258 4.581 4.320 0.005 0.000 0.276 287 K C 0.395 176.894 176.600 -0.168 0.000 1.023 287 K CA -0.494 55.751 56.287 -0.071 0.000 0.955 287 K CB 0.569 33.073 32.500 0.006 0.000 0.975 287 K HN 0.761 nan 8.250 nan 0.000 0.471 288 T N -0.617 113.938 114.554 0.002 0.000 2.766 288 T HA 0.101 4.454 4.350 0.005 0.000 0.295 288 T C 1.569 176.353 174.700 0.141 0.000 1.024 288 T CA -0.592 61.597 62.100 0.148 0.000 1.018 288 T CB 0.425 69.384 68.868 0.152 0.000 1.002 288 T HN 0.458 nan 8.240 nan 0.000 0.532 289 L N 0.045 121.386 121.223 0.196 0.000 2.012 289 L HA -0.102 4.241 4.340 0.005 0.000 0.210 289 L C 3.083 180.004 176.870 0.086 0.000 1.073 289 L CA 2.050 56.966 54.840 0.126 0.000 0.748 289 L CB -0.712 41.412 42.059 0.108 0.000 0.891 289 L HN 0.907 nan 8.230 nan 0.000 0.431 290 E N 0.544 120.795 120.200 0.086 0.000 2.085 290 E HA -0.271 4.082 4.350 0.005 0.000 0.194 290 E C 1.968 178.602 176.600 0.058 0.000 0.994 290 E CA 1.559 57.999 56.400 0.067 0.000 0.801 290 E CB 0.049 29.791 29.700 0.070 0.000 0.743 290 E HN 0.503 nan 8.360 nan 0.000 0.453 291 E N -0.159 120.077 120.200 0.059 0.000 2.204 291 E HA -0.181 4.172 4.350 0.005 0.000 0.194 291 E C 1.956 178.581 176.600 0.042 0.000 0.989 291 E CA 0.852 57.280 56.400 0.047 0.000 0.824 291 E CB 0.063 29.789 29.700 0.044 0.000 0.756 291 E HN 0.382 nan 8.360 nan 0.000 0.477 292 Q N -0.821 119.006 119.800 0.046 0.000 2.425 292 Q HA 0.080 4.423 4.340 0.005 0.000 0.204 292 Q C 0.879 176.902 176.000 0.038 0.000 0.933 292 Q CA 0.397 56.224 55.803 0.041 0.000 0.939 292 Q CB 0.890 29.652 28.738 0.041 0.000 1.044 292 Q HN 0.356 nan 8.270 nan 0.000 0.513 293 G N 0.924 109.748 108.800 0.041 0.000 2.147 293 G HA2 -0.262 3.701 3.960 0.005 0.000 0.244 293 G HA3 -0.262 3.701 3.960 0.005 0.000 0.244 293 G C -0.076 174.846 174.900 0.037 0.000 1.005 293 G CA 0.116 45.238 45.100 0.036 0.000 0.713 293 G HN 0.210 nan 8.290 nan 0.000 0.515 294 L N 0.000 121.249 121.223 0.043 0.000 2.949 294 L HA 0.000 4.343 4.340 0.005 0.000 0.249 294 L CA 0.000 54.866 54.840 0.043 0.000 0.813 294 L CB 0.000 42.087 42.059 0.047 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502