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 1u0f_1_B DATA FIRST_RESID 1 DATA SEQUENCE AALTRNPQFQ KLLEWHRANS ANLKLRELFE ADPERFNNFS LNLNTNHGHI DATA SEQUENCE LVDYSKNLVN KEVMQMLVEL AKSRGVEAAR DNMFSGSKIN YTEDRAVLHV DATA SEQUENCE ALRNRSNTPI KVDGKDVMPE VNRVLDKMKS FCQRVRSGDW KGYTGKSITD DATA SEQUENCE IINIGIGGSD LGPLMVTEAL KPYSKGGPRV WFVSNIDGTH IAKTLASLSP DATA SEQUENCE ETSLFIIASK TFTTQETITN AETAKEWFLE AAKDPSAVAK HFVALSTNTA DATA SEQUENCE KVKEFGIDPQ NMLEFWDWVG GRYSLWSAIG LSIALHVGFD HFEQLLSGAH DATA SEQUENCE WMDQHFLKTP LEKNAPVLLA LLGIWYINCY GCETHALLPY DQYMHRFAAY DATA SEQUENCE FQQGDMESNG KYITKSGARV DHQTGPIVWG EPGTNGQHAF YQLIHQGTKM DATA SEQUENCE IPCDFLIPVQ TQHPIRKGLH HKILLANFLA QTEALMKGKL PEEARKELQA DATA SEQUENCE AGKSPEDLEK LLPHKVFEGN RPTNSIVFTK LTPFILGALI AMYEHKIFVQ DATA SEQUENCE GIMWDINSFD QWGVELGKQL AKKIEPELEG SSAVTSHDSS TNGLISFIKQ DATA SEQUENCE QRDTKL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.639 177.584 0.092 0.000 1.274 1 A CA 0.000 52.097 52.037 0.100 0.000 0.836 1 A CB 0.000 19.104 19.000 0.172 0.000 0.831 2 A N 0.916 123.781 122.820 0.075 0.000 1.892 2 A HA -0.026 4.295 4.320 0.001 0.000 0.218 2 A C 1.971 179.551 177.584 -0.008 0.000 1.188 2 A CA 2.349 54.407 52.037 0.035 0.000 0.631 2 A CB -0.647 18.369 19.000 0.027 0.000 0.822 2 A HN 1.907 nan 8.150 nan 0.000 0.447 3 L N 0.441 121.618 121.223 -0.075 0.000 2.042 3 L HA -0.151 4.190 4.340 0.001 0.000 0.210 3 L C 2.652 179.350 176.870 -0.287 0.000 1.076 3 L CA 3.012 57.671 54.840 -0.302 0.000 0.749 3 L CB -0.961 40.699 42.059 -0.667 0.000 0.893 3 L HN 0.563 nan 8.230 nan 0.000 0.432 4 T N -3.276 111.199 114.554 -0.132 0.000 2.995 4 T HA -0.115 4.236 4.350 0.001 0.000 0.269 4 T C 1.914 176.719 174.700 0.174 0.000 1.091 4 T CA 0.977 63.137 62.100 0.100 0.000 1.128 4 T CB -0.407 68.561 68.868 0.167 0.000 0.891 4 T HN 0.355 nan 8.240 nan 0.000 0.492 5 R N 1.171 121.731 120.500 0.101 0.000 2.300 5 R HA 0.202 4.543 4.340 0.001 0.000 0.199 5 R C 0.759 177.114 176.300 0.092 0.000 0.920 5 R CA -0.198 55.957 56.100 0.092 0.000 1.046 5 R CB 0.008 30.345 30.300 0.062 0.000 0.984 5 R HN 0.324 nan 8.270 nan 0.000 0.493 6 N N 1.734 120.497 118.700 0.105 0.000 2.470 6 N HA 0.017 4.758 4.740 0.001 0.000 0.268 6 N C -2.008 173.587 175.510 0.142 0.000 1.136 6 N CA -1.505 51.607 53.050 0.103 0.000 0.961 6 N CB 1.576 40.111 38.487 0.080 0.000 1.067 6 N HN -0.160 nan 8.380 nan 0.000 0.468 7 P HA -0.054 nan 4.420 nan 0.000 0.218 7 P C 0.787 178.134 177.300 0.077 0.000 1.149 7 P CA 1.106 64.253 63.100 0.077 0.000 0.817 7 P CB 0.465 32.194 31.700 0.049 0.000 0.785 8 Q N -1.700 118.149 119.800 0.082 0.000 2.119 8 Q HA -0.103 4.237 4.340 0.001 0.000 0.201 8 Q C 1.866 177.934 176.000 0.113 0.000 0.972 8 Q CA 1.218 57.063 55.803 0.071 0.000 0.847 8 Q CB -1.238 27.531 28.738 0.051 0.000 0.903 8 Q HN 0.240 nan 8.270 nan 0.000 0.433 9 F N 0.901 120.862 119.950 0.017 0.000 2.128 9 F HA -0.151 4.376 4.527 0.000 0.000 0.295 9 F C 1.915 177.750 175.800 0.058 0.000 1.100 9 F CA 1.444 59.464 58.000 0.033 0.000 1.260 9 F CB -0.125 38.882 39.000 0.012 0.000 1.009 9 F HN 0.047 nan 8.300 nan 0.000 0.476 10 Q N -0.025 119.772 119.800 -0.006 0.000 2.124 10 Q HA -0.257 4.084 4.340 0.001 0.000 0.202 10 Q C 2.126 178.078 176.000 -0.080 0.000 0.977 10 Q CA 1.891 57.642 55.803 -0.086 0.000 0.850 10 Q CB -0.230 28.532 28.738 0.040 0.000 0.901 10 Q HN 0.224 nan 8.270 nan 0.000 0.429 11 K N 0.965 121.356 120.400 -0.016 0.000 2.026 11 K HA -0.173 4.147 4.320 0.001 0.000 0.208 11 K C 1.745 178.379 176.600 0.057 0.000 1.048 11 K CA 0.981 57.286 56.287 0.030 0.000 0.929 11 K CB -0.484 32.039 32.500 0.038 0.000 0.713 11 K HN 0.143 nan 8.250 nan 0.000 0.439 12 L N 0.250 121.472 121.223 -0.002 0.000 2.012 12 L HA -0.097 4.244 4.340 0.001 0.000 0.210 12 L C 2.097 179.041 176.870 0.123 0.000 1.073 12 L CA 1.448 56.333 54.840 0.075 0.000 0.748 12 L CB -0.702 41.386 42.059 0.048 0.000 0.891 12 L HN 0.289 nan 8.230 nan 0.000 0.431 13 L N -0.132 120.976 121.223 -0.191 0.000 2.012 13 L HA -0.253 4.088 4.340 0.001 0.000 0.210 13 L C 2.566 179.444 176.870 0.012 0.000 1.073 13 L CA 2.117 56.838 54.840 -0.199 0.000 0.748 13 L CB -0.835 40.950 42.059 -0.457 0.000 0.891 13 L HN 0.519 nan 8.230 nan 0.000 0.431 14 E N -1.957 118.258 120.200 0.025 0.000 2.110 14 E HA -0.301 4.050 4.350 0.001 0.000 0.193 14 E C 2.132 178.807 176.600 0.125 0.000 0.988 14 E CA 1.388 57.824 56.400 0.059 0.000 0.804 14 E CB -0.392 29.335 29.700 0.045 0.000 0.745 14 E HN 0.583 nan 8.360 nan 0.000 0.458 15 W N 1.005 122.329 121.300 0.040 0.000 2.355 15 W HA -0.213 4.447 4.660 -0.000 0.000 0.309 15 W C 2.407 178.992 176.519 0.111 0.000 1.206 15 W CA 2.004 59.394 57.345 0.075 0.000 1.284 15 W CB -0.388 29.128 29.460 0.093 0.000 1.145 15 W HN 0.246 nan 8.180 nan 0.000 0.502 16 H N 0.551 119.888 119.070 0.445 0.000 2.319 16 H HA -0.185 4.371 4.556 0.000 0.000 0.297 16 H C 2.158 177.442 175.328 -0.073 0.000 1.097 16 H CA 2.348 58.511 56.048 0.192 0.000 1.285 16 H CB -0.073 29.631 29.762 -0.096 0.000 1.368 16 H HN 0.034 nan 8.280 nan 0.000 0.495 17 R N 0.168 120.696 120.500 0.046 0.000 2.105 17 R HA -0.066 4.275 4.340 0.001 0.000 0.239 17 R C 2.572 178.787 176.300 -0.141 0.000 1.135 17 R CA 1.476 57.554 56.100 -0.038 0.000 0.967 17 R CB -0.387 29.911 30.300 -0.003 0.000 0.861 17 R HN 0.397 nan 8.270 nan 0.000 0.442 18 A N -0.631 122.073 122.820 -0.192 0.000 1.984 18 A HA 0.023 4.344 4.320 0.001 0.000 0.214 18 A C 1.236 178.598 177.584 -0.370 0.000 1.173 18 A CA 1.260 53.146 52.037 -0.253 0.000 0.673 18 A CB 0.014 18.866 19.000 -0.246 0.000 0.830 18 A HN 0.398 nan 8.150 nan 0.000 0.453 19 N N -1.183 117.177 118.700 -0.566 0.000 2.239 19 N HA -0.015 4.725 4.740 0.001 0.000 0.208 19 N C 1.617 176.870 175.510 -0.428 0.000 1.200 19 N CA 0.681 53.313 53.050 -0.696 0.000 0.895 19 N CB 0.390 37.937 38.487 -1.567 0.000 1.085 19 N HN 0.413 nan 8.380 nan 0.000 0.500 20 S N 0.995 116.472 115.700 -0.371 0.000 2.382 20 S HA -0.094 4.376 4.470 0.001 0.000 0.228 20 S C 2.126 176.679 174.600 -0.078 0.000 1.027 20 S CA 0.985 59.055 58.200 -0.216 0.000 0.991 20 S CB -0.441 62.208 63.200 -0.918 0.000 0.823 20 S HN 0.289 nan 8.310 nan 0.000 0.469 21 A N 2.308 125.047 122.820 -0.134 0.000 2.076 21 A HA -0.054 4.267 4.320 0.001 0.000 0.220 21 A C 1.830 179.412 177.584 -0.003 0.000 1.160 21 A CA 1.502 53.513 52.037 -0.042 0.000 0.653 21 A CB -0.891 18.072 19.000 -0.062 0.000 0.801 21 A HN 0.798 nan 8.150 nan 0.000 0.455 22 N N -0.979 117.708 118.700 -0.023 0.000 2.280 22 N HA 0.266 5.007 4.740 0.001 0.000 0.192 22 N C -0.545 175.003 175.510 0.064 0.000 1.109 22 N CA -0.260 52.794 53.050 0.006 0.000 0.855 22 N CB 0.268 38.734 38.487 -0.034 0.000 0.974 22 N HN 0.345 nan 8.380 nan 0.000 0.482 23 L N 1.804 123.099 121.223 0.121 0.000 2.315 23 L HA 0.250 4.591 4.340 0.001 0.000 0.283 23 L C -0.175 176.790 176.870 0.159 0.000 1.089 23 L CA -0.030 54.921 54.840 0.185 0.000 0.833 23 L CB 0.469 42.719 42.059 0.317 0.000 1.170 23 L HN -0.070 nan 8.230 nan 0.000 0.442 24 K N 5.187 125.664 120.400 0.127 0.000 2.502 24 K HA 0.309 4.630 4.320 0.001 0.000 0.254 24 K C 0.614 177.288 176.600 0.123 0.000 0.947 24 K CA -0.551 55.805 56.287 0.114 0.000 0.834 24 K CB 2.295 34.846 32.500 0.087 0.000 1.112 24 K HN 0.486 nan 8.250 nan 0.000 0.427 25 L N 1.468 122.777 121.223 0.143 0.000 2.012 25 L HA -0.184 4.156 4.340 0.001 0.000 0.210 25 L C 2.447 179.473 176.870 0.260 0.000 1.073 25 L CA 1.604 56.565 54.840 0.202 0.000 0.748 25 L CB -0.255 41.925 42.059 0.203 0.000 0.891 25 L HN 0.605 nan 8.230 nan 0.000 0.431 26 R N 0.062 120.658 120.500 0.160 0.000 2.096 26 R HA -0.218 4.122 4.340 0.001 0.000 0.240 26 R C 2.220 178.607 176.300 0.144 0.000 1.139 26 R CA 1.981 58.159 56.100 0.130 0.000 0.952 26 R CB -0.164 30.177 30.300 0.068 0.000 0.854 26 R HN 0.473 nan 8.270 nan 0.000 0.436 27 E N 0.046 120.312 120.200 0.111 0.000 2.107 27 E HA -0.152 4.199 4.350 0.001 0.000 0.191 27 E C 2.055 178.698 176.600 0.072 0.000 0.982 27 E CA 0.828 57.278 56.400 0.083 0.000 0.809 27 E CB -0.011 29.728 29.700 0.065 0.000 0.756 27 E HN 0.317 nan 8.360 nan 0.000 0.459 28 L N -0.163 121.097 121.223 0.062 0.000 2.083 28 L HA -0.157 4.184 4.340 0.001 0.000 0.209 28 L C 2.119 178.916 176.870 -0.122 0.000 1.083 28 L CA 1.070 55.877 54.840 -0.055 0.000 0.752 28 L CB -0.252 41.723 42.059 -0.140 0.000 0.899 28 L HN 0.110 nan 8.230 nan 0.000 0.433 29 F N -0.074 119.863 119.950 -0.021 0.000 2.234 29 F HA -0.142 4.388 4.527 0.005 0.000 0.296 29 F C 2.543 178.344 175.800 0.002 0.000 1.089 29 F CA 1.040 59.032 58.000 -0.013 0.000 1.343 29 F CB -0.069 38.922 39.000 -0.016 0.000 1.040 29 F HN -0.012 nan 8.300 nan 0.000 0.498 30 E N 0.102 120.406 120.200 0.173 0.000 2.110 30 E HA -0.160 4.191 4.350 0.001 0.000 0.193 30 E C 2.214 178.854 176.600 0.066 0.000 0.988 30 E CA 1.161 57.622 56.400 0.103 0.000 0.804 30 E CB -0.188 29.559 29.700 0.078 0.000 0.745 30 E HN 0.301 nan 8.360 nan 0.000 0.458 31 A N 0.133 122.981 122.820 0.047 0.000 2.067 31 A HA -0.057 4.264 4.320 0.001 0.000 0.217 31 A C 0.599 178.196 177.584 0.023 0.000 1.156 31 A CA 1.038 53.093 52.037 0.030 0.000 0.683 31 A CB 0.218 19.231 19.000 0.022 0.000 0.808 31 A HN 0.188 nan 8.150 nan 0.000 0.455 32 D N -1.803 118.604 120.400 0.011 0.000 2.346 32 D HA 0.393 5.034 4.640 0.001 0.000 0.255 32 D C -2.356 173.963 176.300 0.032 0.000 1.276 32 D CA -1.840 52.165 54.000 0.009 0.000 0.941 32 D CB 1.338 42.125 40.800 -0.022 0.000 1.199 32 D HN -0.100 nan 8.370 nan 0.000 0.537 33 P HA -0.061 nan 4.420 nan 0.000 0.222 33 P C 0.612 177.972 177.300 0.101 0.000 1.147 33 P CA 0.706 63.857 63.100 0.085 0.000 0.790 33 P CB 0.385 32.125 31.700 0.066 0.000 0.780 34 E N -1.043 119.205 120.200 0.081 0.000 2.445 34 E HA 0.020 4.371 4.350 0.001 0.000 0.189 34 E C 1.739 178.406 176.600 0.111 0.000 1.069 34 E CA -0.048 56.407 56.400 0.091 0.000 0.871 34 E CB -0.159 29.576 29.700 0.058 0.000 0.991 34 E HN 0.294 nan 8.360 nan 0.000 0.481 35 R N 0.128 120.682 120.500 0.090 0.000 2.080 35 R HA -0.170 4.171 4.340 0.001 0.000 0.236 35 R C 2.117 178.503 176.300 0.142 0.000 1.137 35 R CA 1.323 57.440 56.100 0.029 0.000 0.943 35 R CB -0.325 29.721 30.300 -0.423 0.000 0.846 35 R HN 0.155 nan 8.270 nan 0.000 0.431 36 F N 2.001 122.003 119.950 0.086 0.000 2.095 36 F HA -0.242 4.286 4.527 0.002 0.000 0.298 36 F C 1.818 177.653 175.800 0.058 0.000 1.104 36 F CA 1.781 59.846 58.000 0.108 0.000 1.232 36 F CB -0.422 38.664 39.000 0.143 0.000 0.987 36 F HN 0.094 nan 8.300 nan 0.000 0.475 37 N N 0.812 119.495 118.700 -0.029 0.000 2.104 37 N HA -0.193 4.548 4.740 0.001 0.000 0.190 37 N C 1.276 176.655 175.510 -0.219 0.000 1.024 37 N CA 1.525 54.483 53.050 -0.154 0.000 0.853 37 N CB -0.630 37.869 38.487 0.020 0.000 1.008 37 N HN 0.399 nan 8.380 nan 0.000 0.424 38 N N -0.456 118.156 118.700 -0.145 0.000 2.373 38 N HA 0.044 4.784 4.740 0.001 0.000 0.181 38 N C -0.212 174.952 175.510 -0.577 0.000 1.082 38 N CA 0.249 53.127 53.050 -0.288 0.000 0.885 38 N CB 0.154 38.491 38.487 -0.251 0.000 0.977 38 N HN 0.168 nan 8.380 nan 0.000 0.462 39 F N 0.366 120.052 119.950 -0.440 0.000 2.879 39 F HA 0.301 4.830 4.527 0.002 0.000 0.354 39 F C 0.290 175.299 175.800 -1.318 0.000 1.291 39 F CA -0.626 56.856 58.000 -0.862 0.000 1.238 39 F CB 0.280 38.892 39.000 -0.647 0.000 1.005 39 F HN -0.214 nan 8.300 nan 0.000 0.508 40 S N -0.038 115.261 115.700 -0.669 0.000 2.570 40 S HA 0.845 5.315 4.470 0.001 0.000 0.270 40 S C -1.349 173.200 174.600 -0.085 0.000 1.149 40 S CA -0.831 57.137 58.200 -0.388 0.000 0.837 40 S CB 1.991 64.815 63.200 -0.627 0.000 1.124 40 S HN 0.113 nan 8.310 nan 0.000 0.465 41 L N 1.925 123.203 121.223 0.091 0.000 2.376 41 L HA 0.546 4.886 4.340 0.001 0.000 0.275 41 L C -0.408 176.535 176.870 0.122 0.000 0.987 41 L CA -0.610 54.304 54.840 0.124 0.000 0.828 41 L CB 1.689 43.867 42.059 0.199 0.000 1.249 41 L HN 0.873 nan 8.230 nan 0.000 0.409 42 N N 4.234 123.003 118.700 0.114 0.000 2.527 42 N HA 0.448 5.188 4.740 0.001 0.000 0.236 42 N C -1.113 174.512 175.510 0.190 0.000 0.999 42 N CA -0.541 52.608 53.050 0.166 0.000 0.935 42 N CB 0.679 39.263 38.487 0.161 0.000 1.132 42 N HN 0.512 nan 8.380 nan 0.000 0.511 43 L N 2.877 124.201 121.223 0.167 0.000 2.260 43 L HA 0.288 4.628 4.340 0.001 0.000 0.289 43 L C 0.320 177.168 176.870 -0.036 0.000 1.057 43 L CA -0.549 54.367 54.840 0.127 0.000 0.811 43 L CB 0.860 42.984 42.059 0.109 0.000 1.184 43 L HN 0.565 nan 8.230 nan 0.000 0.429 44 N N 1.460 120.104 118.700 -0.093 0.000 2.462 44 N HA 0.092 4.833 4.740 0.001 0.000 0.242 44 N C 0.976 176.299 175.510 -0.312 0.000 1.010 44 N CA -0.284 52.476 53.050 -0.484 0.000 0.939 44 N CB 1.013 39.287 38.487 -0.354 0.000 1.127 44 N HN 0.718 nan 8.380 nan 0.000 0.509 45 T N 0.895 115.095 114.554 -0.590 0.000 3.100 45 T HA 0.034 4.385 4.350 0.001 0.000 0.253 45 T C 0.999 175.433 174.700 -0.443 0.000 1.118 45 T CA 0.091 61.687 62.100 -0.841 0.000 1.058 45 T CB -0.135 68.126 68.868 -1.012 0.000 0.953 45 T HN 0.705 nan 8.240 nan 0.000 0.515 46 N N 1.035 119.492 118.700 -0.406 0.000 2.955 46 N HA -0.195 4.545 4.740 0.001 0.000 0.230 46 N C -0.348 174.690 175.510 -0.787 0.000 0.891 46 N CA 1.596 54.360 53.050 -0.477 0.000 1.002 46 N CB -1.707 36.546 38.487 -0.389 0.000 1.063 46 N HN 0.742 nan 8.380 nan 0.000 0.601 47 H N -0.813 117.966 119.070 -0.485 0.000 2.562 47 H HA 0.582 5.138 4.556 0.001 0.000 0.249 47 H C 1.082 176.220 175.328 -0.317 0.000 1.195 47 H CA 0.522 56.242 56.048 -0.547 0.000 0.938 47 H CB 0.188 29.207 29.762 -1.238 0.000 1.891 47 H HN 0.501 nan 8.280 nan 0.000 0.595 48 G N 0.530 109.243 108.800 -0.145 0.000 2.459 48 G HA2 -0.125 3.835 3.960 0.001 0.000 0.685 48 G HA3 -0.125 3.835 3.960 0.001 0.000 0.685 48 G C -1.652 173.200 174.900 -0.080 0.000 1.303 48 G CA -1.108 43.989 45.100 -0.006 0.000 0.907 48 G HN 0.373 nan 8.290 nan 0.000 0.632 49 H N -0.986 118.085 119.070 0.002 0.000 2.499 49 H HA 0.747 5.304 4.556 0.001 0.000 0.340 49 H C 0.381 175.753 175.328 0.072 0.000 1.148 49 H CA -0.326 55.729 56.048 0.011 0.000 1.215 49 H CB 1.511 31.295 29.762 0.036 0.000 1.529 49 H HN 0.537 nan 8.280 nan 0.000 0.510 50 I N 3.280 123.943 120.570 0.155 0.000 2.411 50 I HA 0.117 4.288 4.170 0.001 0.000 0.284 50 I C -1.067 175.172 176.117 0.204 0.000 1.012 50 I CA -0.794 60.623 61.300 0.196 0.000 1.119 50 I CB 1.410 39.468 38.000 0.098 0.000 1.261 50 I HN 0.194 nan 8.210 nan 0.000 0.448 51 L N 8.805 130.172 121.223 0.239 0.000 2.257 51 L HA 0.457 4.797 4.340 0.001 0.000 0.290 51 L C -0.554 176.466 176.870 0.250 0.000 1.044 51 L CA -0.166 54.811 54.840 0.229 0.000 0.810 51 L CB 1.284 43.484 42.059 0.235 0.000 1.193 51 L HN 0.327 nan 8.230 nan 0.000 0.425 52 V N 4.897 124.950 119.914 0.231 0.000 2.288 52 V HA 0.263 4.384 4.120 0.001 0.000 0.266 52 V C -0.356 175.919 176.094 0.302 0.000 1.048 52 V CA -0.580 61.881 62.300 0.268 0.000 0.842 52 V CB 0.754 32.718 31.823 0.236 0.000 1.064 52 V HN 0.729 nan 8.190 nan 0.000 0.472 53 D N 4.199 124.780 120.400 0.301 0.000 2.428 53 D HA 0.181 4.822 4.640 0.001 0.000 0.221 53 D C 0.328 176.802 176.300 0.290 0.000 1.123 53 D CA -0.523 53.629 54.000 0.254 0.000 0.869 53 D CB 0.788 41.812 40.800 0.372 0.000 1.032 53 D HN 0.639 nan 8.370 nan 0.000 0.506 54 Y N 1.488 121.909 120.300 0.202 0.000 2.571 54 Y HA 0.222 4.772 4.550 0.000 0.000 0.275 54 Y C 1.590 177.625 175.900 0.225 0.000 1.179 54 Y CA -0.176 58.053 58.100 0.216 0.000 1.242 54 Y CB -0.358 38.220 38.460 0.197 0.000 1.126 54 Y HN 0.223 nan 8.280 nan 0.000 0.524 55 S N 0.335 116.068 115.700 0.055 0.000 2.453 55 S HA -0.061 4.410 4.470 0.001 0.000 0.231 55 S C 1.109 175.814 174.600 0.174 0.000 1.005 55 S CA 0.321 58.534 58.200 0.022 0.000 0.949 55 S CB -0.301 62.984 63.200 0.143 0.000 0.774 55 S HN 0.514 nan 8.310 nan 0.000 0.510 56 K N 1.952 122.530 120.400 0.296 0.000 2.745 56 K HA 0.260 4.581 4.320 0.001 0.000 0.223 56 K C -0.386 176.353 176.600 0.232 0.000 1.057 56 K CA -0.148 56.319 56.287 0.300 0.000 1.217 56 K CB -0.177 32.409 32.500 0.144 0.000 0.993 56 K HN 0.379 nan 8.250 nan 0.000 0.478 57 N N 0.803 119.642 118.700 0.232 0.000 2.443 57 N HA 0.237 4.977 4.740 0.001 0.000 0.293 57 N C -0.136 175.538 175.510 0.273 0.000 1.159 57 N CA -0.531 52.714 53.050 0.325 0.000 0.904 57 N CB 1.448 40.183 38.487 0.413 0.000 1.214 57 N HN 0.023 nan 8.380 nan 0.000 0.513 58 L N 1.865 123.349 121.223 0.435 0.000 2.533 58 L HA 0.151 4.491 4.340 0.001 0.000 0.239 58 L C -0.052 177.088 176.870 0.450 0.000 1.376 58 L CA -0.322 54.785 54.840 0.444 0.000 1.240 58 L CB -0.646 41.742 42.059 0.547 0.000 1.487 58 L HN 0.220 nan 8.230 nan 0.000 0.419 59 V N -2.000 117.999 119.914 0.142 0.000 3.078 59 V HA 0.751 4.872 4.120 0.001 0.000 0.311 59 V C -0.770 175.247 176.094 -0.130 0.000 1.138 59 V CA -0.829 61.437 62.300 -0.056 0.000 1.007 59 V CB 2.199 33.952 31.823 -0.116 0.000 1.045 59 V HN 0.436 nan 8.190 nan 0.000 0.432 60 N N 0.900 119.542 118.700 -0.097 0.000 3.283 60 N HA 0.436 5.177 4.740 0.001 0.000 0.338 60 N C 0.567 176.175 175.510 0.165 0.000 1.517 60 N CA -0.483 52.570 53.050 0.004 0.000 0.733 60 N CB 1.101 39.603 38.487 0.025 0.000 1.797 60 N HN 0.697 nan 8.380 nan 0.000 0.637 61 K N -0.155 120.372 120.400 0.212 0.000 2.032 61 K HA -0.206 4.115 4.320 0.001 0.000 0.209 61 K C 1.479 178.033 176.600 -0.077 0.000 1.048 61 K CA 1.763 58.094 56.287 0.075 0.000 0.927 61 K CB -0.167 32.357 32.500 0.040 0.000 0.712 61 K HN 0.688 nan 8.250 nan 0.000 0.441 62 E N -0.013 120.111 120.200 -0.127 0.000 2.077 62 E HA -0.175 4.175 4.350 0.001 0.000 0.193 62 E C 1.846 178.174 176.600 -0.454 0.000 0.989 62 E CA 1.414 57.664 56.400 -0.249 0.000 0.800 62 E CB 0.114 29.685 29.700 -0.214 0.000 0.746 62 E HN 0.134 nan 8.360 nan 0.000 0.452 63 V N 1.081 120.630 119.914 -0.608 0.000 2.295 63 V HA -0.294 3.826 4.120 0.001 0.000 0.246 63 V C 2.476 178.253 176.094 -0.530 0.000 1.049 63 V CA 1.663 63.487 62.300 -0.794 0.000 1.024 63 V CB -0.429 30.796 31.823 -0.997 0.000 0.648 63 V HN 0.419 nan 8.190 nan 0.000 0.447 64 M N -0.657 118.753 119.600 -0.317 0.000 2.159 64 M HA -0.188 4.292 4.480 0.001 0.000 0.263 64 M C 2.215 178.394 176.300 -0.202 0.000 1.063 64 M CA 1.597 56.769 55.300 -0.213 0.000 1.110 64 M CB -1.274 31.278 32.600 -0.080 0.000 1.374 64 M HN 0.432 nan 8.290 nan 0.000 0.411 65 Q N -0.431 119.251 119.800 -0.197 0.000 2.050 65 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 65 Q C 2.166 178.066 176.000 -0.167 0.000 0.980 65 Q CA 1.408 57.113 55.803 -0.163 0.000 0.840 65 Q CB -0.148 28.504 28.738 -0.145 0.000 0.898 65 Q HN 0.507 nan 8.270 nan 0.000 0.424 66 M N 0.111 119.577 119.600 -0.223 0.000 2.159 66 M HA -0.183 4.297 4.480 0.001 0.000 0.263 66 M C 2.105 178.315 176.300 -0.149 0.000 1.063 66 M CA 1.279 56.464 55.300 -0.192 0.000 1.110 66 M CB -0.202 32.238 32.600 -0.267 0.000 1.374 66 M HN 0.239 nan 8.290 nan 0.000 0.411 67 L N -0.828 120.278 121.223 -0.194 0.000 2.027 67 L HA -0.171 4.170 4.340 0.001 0.000 0.206 67 L C 2.413 179.221 176.870 -0.104 0.000 1.074 67 L CA 0.846 55.601 54.840 -0.140 0.000 0.745 67 L CB -0.628 41.313 42.059 -0.195 0.000 0.898 67 L HN 0.091 nan 8.230 nan 0.000 0.433 68 V N -0.419 119.425 119.914 -0.117 0.000 2.407 68 V HA -0.240 3.881 4.120 0.001 0.000 0.248 68 V C 2.539 178.588 176.094 -0.076 0.000 1.055 68 V CA 1.530 63.773 62.300 -0.095 0.000 1.049 68 V CB -0.491 31.272 31.823 -0.101 0.000 0.662 68 V HN 0.425 nan 8.190 nan 0.000 0.455 69 E N -0.203 119.952 120.200 -0.075 0.000 2.077 69 E HA -0.203 4.148 4.350 0.001 0.000 0.193 69 E C 2.109 178.687 176.600 -0.036 0.000 0.989 69 E CA 1.053 57.421 56.400 -0.055 0.000 0.800 69 E CB -0.438 29.230 29.700 -0.053 0.000 0.746 69 E HN 0.474 nan 8.360 nan 0.000 0.452 70 L N 0.982 122.189 121.223 -0.027 0.000 2.046 70 L HA -0.097 4.243 4.340 0.001 0.000 0.208 70 L C 2.200 179.053 176.870 -0.029 0.000 1.077 70 L CA 2.064 56.903 54.840 -0.002 0.000 0.747 70 L CB -0.799 41.283 42.059 0.038 0.000 0.896 70 L HN 0.044 nan 8.230 nan 0.000 0.432 71 A N -0.665 122.126 122.820 -0.048 0.000 1.908 71 A HA -0.247 4.073 4.320 0.001 0.000 0.218 71 A C 2.357 179.912 177.584 -0.049 0.000 1.181 71 A CA 2.028 54.030 52.037 -0.058 0.000 0.627 71 A CB -0.535 18.431 19.000 -0.057 0.000 0.818 71 A HN 0.502 nan 8.150 nan 0.000 0.445 72 K N 0.084 120.456 120.400 -0.047 0.000 2.026 72 K HA -0.130 4.190 4.320 0.001 0.000 0.208 72 K C 2.262 178.840 176.600 -0.036 0.000 1.048 72 K CA 1.745 58.005 56.287 -0.045 0.000 0.929 72 K CB -0.255 32.216 32.500 -0.048 0.000 0.713 72 K HN 0.652 nan 8.250 nan 0.000 0.439 73 S N 0.378 116.061 115.700 -0.028 0.000 2.607 73 S HA 0.052 4.523 4.470 0.001 0.000 0.224 73 S C 1.468 176.056 174.600 -0.019 0.000 0.969 73 S CA 0.243 58.431 58.200 -0.019 0.000 0.927 73 S CB 0.133 63.329 63.200 -0.007 0.000 0.772 73 S HN 0.126 nan 8.310 nan 0.000 0.533 74 R N 0.578 121.059 120.500 -0.032 0.000 2.334 74 R HA 0.278 4.619 4.340 0.001 0.000 0.216 74 R C 1.406 177.683 176.300 -0.039 0.000 0.905 74 R CA 0.571 56.646 56.100 -0.041 0.000 1.064 74 R CB -0.268 29.991 30.300 -0.069 0.000 1.046 74 R HN 0.622 nan 8.270 nan 0.000 0.508 75 G N 0.595 109.376 108.800 -0.032 0.000 2.132 75 G HA2 -0.259 3.702 3.960 0.001 0.000 0.228 75 G HA3 -0.259 3.702 3.960 0.001 0.000 0.228 75 G C 0.877 175.769 174.900 -0.013 0.000 1.000 75 G CA 0.336 45.423 45.100 -0.022 0.000 0.693 75 G HN 0.163 nan 8.290 nan 0.000 0.515 76 V N 0.183 120.084 119.914 -0.022 0.000 2.332 76 V HA -0.210 3.911 4.120 0.001 0.000 0.248 76 V C 2.652 178.766 176.094 0.035 0.000 1.055 76 V CA 2.858 65.162 62.300 0.008 0.000 1.038 76 V CB -0.384 31.441 31.823 0.004 0.000 0.651 76 V HN 0.662 nan 8.190 nan 0.000 0.450 77 E N 0.199 120.382 120.200 -0.027 0.000 2.051 77 E HA -0.191 4.159 4.350 0.001 0.000 0.192 77 E C 2.346 178.908 176.600 -0.063 0.000 0.991 77 E CA 1.346 57.697 56.400 -0.081 0.000 0.799 77 E CB -0.316 29.320 29.700 -0.105 0.000 0.748 77 E HN 0.610 nan 8.360 nan 0.000 0.449 78 A N 1.580 124.384 122.820 -0.027 0.000 1.898 78 A HA -0.049 4.271 4.320 0.001 0.000 0.216 78 A C 2.407 180.018 177.584 0.046 0.000 1.181 78 A CA 1.553 53.584 52.037 -0.011 0.000 0.620 78 A CB -0.547 18.447 19.000 -0.009 0.000 0.819 78 A HN 0.277 nan 8.150 nan 0.000 0.442 79 A N -0.145 122.738 122.820 0.106 0.000 1.902 79 A HA -0.183 4.138 4.320 0.001 0.000 0.217 79 A C 2.270 180.093 177.584 0.398 0.000 1.181 79 A CA 1.743 53.923 52.037 0.239 0.000 0.623 79 A CB -0.537 18.592 19.000 0.215 0.000 0.818 79 A HN 0.561 nan 8.150 nan 0.000 0.443 80 R N -0.257 120.452 120.500 0.348 0.000 2.073 80 R HA -0.191 4.150 4.340 0.001 0.000 0.234 80 R C 1.366 177.679 176.300 0.021 0.000 1.134 80 R CA 2.041 58.238 56.100 0.161 0.000 0.952 80 R CB -0.482 29.711 30.300 -0.179 0.000 0.850 80 R HN 0.422 nan 8.270 nan 0.000 0.433 81 D N 0.170 120.531 120.400 -0.066 0.000 2.144 81 D HA -0.133 4.508 4.640 0.001 0.000 0.199 81 D C 1.519 177.819 176.300 -0.001 0.000 0.984 81 D CA 1.347 55.294 54.000 -0.088 0.000 0.834 81 D CB -0.465 40.263 40.800 -0.120 0.000 0.955 81 D HN 0.459 nan 8.370 nan 0.000 0.465 82 N N -0.149 118.572 118.700 0.034 0.000 2.166 82 N HA -0.113 4.627 4.740 0.001 0.000 0.186 82 N C 1.867 177.381 175.510 0.007 0.000 1.019 82 N CA 0.539 53.609 53.050 0.034 0.000 0.856 82 N CB -0.072 38.459 38.487 0.073 0.000 0.993 82 N HN 0.121 nan 8.380 nan 0.000 0.426 83 M N 0.224 119.833 119.600 0.015 0.000 2.067 83 M HA -0.153 4.327 4.480 0.001 0.000 0.260 83 M C 1.275 177.436 176.300 -0.231 0.000 1.069 83 M CA 1.709 56.915 55.300 -0.156 0.000 1.117 83 M CB -0.074 32.328 32.600 -0.330 0.000 1.334 83 M HN 0.041 nan 8.290 nan 0.000 0.407 84 F N 0.227 120.015 119.950 -0.270 0.000 2.269 84 F HA -0.148 4.379 4.527 0.001 0.000 0.301 84 F C 2.751 178.414 175.800 -0.228 0.000 1.082 84 F CA 1.629 59.471 58.000 -0.263 0.000 1.360 84 F CB -0.468 38.377 39.000 -0.259 0.000 1.041 84 F HN 0.375 nan 8.300 nan 0.000 0.512 85 S N -1.110 114.569 115.700 -0.034 0.000 2.548 85 S HA 0.332 4.802 4.470 0.001 0.000 0.215 85 S C 1.690 176.207 174.600 -0.138 0.000 0.976 85 S CA 0.423 58.575 58.200 -0.079 0.000 0.908 85 S CB 0.063 63.229 63.200 -0.057 0.000 0.781 85 S HN 0.532 nan 8.310 nan 0.000 0.519 86 G N 0.682 109.370 108.800 -0.187 0.000 2.141 86 G HA2 -0.226 3.735 3.960 0.001 0.000 0.231 86 G HA3 -0.226 3.735 3.960 0.001 0.000 0.231 86 G C 0.081 174.892 174.900 -0.148 0.000 0.984 86 G CA 0.007 44.968 45.100 -0.233 0.000 0.660 86 G HN 0.622 nan 8.290 nan 0.000 0.525 87 S N 0.057 115.702 115.700 -0.092 0.000 2.568 87 S HA 0.265 4.736 4.470 0.001 0.000 0.282 87 S C 0.888 175.479 174.600 -0.016 0.000 1.338 87 S CA 0.139 58.318 58.200 -0.035 0.000 1.045 87 S CB 0.827 64.026 63.200 -0.002 0.000 0.873 87 S HN 0.401 nan 8.310 nan 0.000 0.516 88 K N 2.360 122.776 120.400 0.027 0.000 2.480 88 K HA 0.109 4.430 4.320 0.001 0.000 0.241 88 K C 1.141 177.815 176.600 0.123 0.000 1.261 88 K CA -0.034 56.292 56.287 0.065 0.000 1.193 88 K CB -0.647 31.902 32.500 0.083 0.000 1.598 88 K HN 0.599 nan 8.250 nan 0.000 0.278 89 I N -2.295 118.343 120.570 0.112 0.000 2.928 89 I HA -0.098 4.073 4.170 0.001 0.000 0.266 89 I C 0.656 176.937 176.117 0.273 0.000 1.234 89 I CA 0.534 61.967 61.300 0.221 0.000 1.483 89 I CB -0.108 38.023 38.000 0.219 0.000 1.097 89 I HN 0.238 nan 8.210 nan 0.000 0.455 90 N N 1.340 120.132 118.700 0.154 0.000 2.671 90 N HA -0.008 4.733 4.740 0.001 0.000 0.274 90 N C 0.862 176.438 175.510 0.110 0.000 1.188 90 N CA -0.325 52.795 53.050 0.116 0.000 1.065 90 N CB 0.173 38.732 38.487 0.120 0.000 1.415 90 N HN 0.516 nan 8.380 nan 0.000 0.511 91 Y N 0.811 121.232 120.300 0.202 0.000 2.457 91 Y HA 0.033 4.583 4.550 0.001 0.000 0.292 91 Y C 2.323 178.332 175.900 0.183 0.000 1.125 91 Y CA 0.721 58.920 58.100 0.165 0.000 1.254 91 Y CB -0.745 37.796 38.460 0.136 0.000 1.012 91 Y HN 0.301 nan 8.280 nan 0.000 0.555 92 T N -2.157 112.496 114.554 0.164 0.000 3.014 92 T HA -0.005 4.346 4.350 0.001 0.000 0.263 92 T C 1.170 176.091 174.700 0.368 0.000 1.078 92 T CA 1.094 63.385 62.100 0.317 0.000 1.135 92 T CB -0.242 68.901 68.868 0.458 0.000 0.895 92 T HN 0.545 nan 8.240 nan 0.000 0.480 93 E N 0.856 121.227 120.200 0.286 0.000 2.481 93 E HA 0.131 4.482 4.350 0.001 0.000 0.198 93 E C -0.214 176.498 176.600 0.187 0.000 1.027 93 E CA -0.082 56.469 56.400 0.253 0.000 0.900 93 E CB 0.127 29.918 29.700 0.153 0.000 0.993 93 E HN 0.387 nan 8.360 nan 0.000 0.482 94 D N 1.767 122.278 120.400 0.185 0.000 2.803 94 D HA -0.202 4.439 4.640 0.001 0.000 0.233 94 D C -0.906 175.478 176.300 0.139 0.000 1.182 94 D CA 0.852 54.947 54.000 0.158 0.000 0.726 94 D CB -0.601 40.282 40.800 0.138 0.000 0.987 94 D HN 0.122 nan 8.370 nan 0.000 0.412 95 R N -0.154 120.428 120.500 0.138 0.000 2.744 95 R HA 0.813 5.154 4.340 0.001 0.000 0.279 95 R C -0.020 176.347 176.300 0.112 0.000 0.977 95 R CA -0.491 55.693 56.100 0.140 0.000 0.906 95 R CB 1.647 32.034 30.300 0.145 0.000 1.197 95 R HN 0.166 nan 8.270 nan 0.000 0.463 96 A N 1.330 124.223 122.820 0.122 0.000 2.327 96 A HA 0.436 4.756 4.320 0.001 0.000 0.255 96 A C -0.368 177.228 177.584 0.019 0.000 1.099 96 A CA -0.237 51.814 52.037 0.023 0.000 0.801 96 A CB 0.635 19.589 19.000 -0.077 0.000 1.062 96 A HN 0.366 nan 8.150 nan 0.000 0.496 97 V N 1.413 121.228 119.914 -0.166 0.000 2.385 97 V HA 0.305 4.425 4.120 0.001 0.000 0.277 97 V C -0.330 175.530 176.094 -0.391 0.000 1.012 97 V CA 0.122 62.237 62.300 -0.308 0.000 0.832 97 V CB 0.570 31.913 31.823 -0.801 0.000 1.028 97 V HN 0.704 nan 8.190 nan 0.000 0.436 98 L N 4.779 125.917 121.223 -0.141 0.000 3.193 98 L HA 0.301 4.641 4.340 0.001 0.000 0.305 98 L C 1.803 178.648 176.870 -0.041 0.000 1.299 98 L CA -0.296 54.370 54.840 -0.290 0.000 0.904 98 L CB 0.167 41.864 42.059 -0.603 0.000 1.331 98 L HN 0.804 nan 8.230 nan 0.000 0.588 99 H N -0.493 118.593 119.070 0.027 0.000 2.457 99 H HA -0.112 4.445 4.556 0.001 0.000 0.297 99 H C 1.958 177.219 175.328 -0.112 0.000 1.092 99 H CA 1.670 57.766 56.048 0.081 0.000 1.309 99 H CB -0.669 29.176 29.762 0.138 0.000 1.382 99 H HN 0.441 nan 8.280 nan 0.000 0.535 100 V N -0.415 119.214 119.914 -0.476 0.000 2.594 100 V HA -0.019 4.102 4.120 0.001 0.000 0.253 100 V C 2.791 178.737 176.094 -0.247 0.000 1.069 100 V CA 1.316 63.364 62.300 -0.419 0.000 1.082 100 V CB -1.154 30.210 31.823 -0.765 0.000 0.680 100 V HN 0.484 nan 8.190 nan 0.000 0.469 101 A N 0.825 123.501 122.820 -0.239 0.000 1.930 101 A HA 0.047 4.368 4.320 0.001 0.000 0.217 101 A C 2.199 179.779 177.584 -0.007 0.000 1.175 101 A CA 1.816 53.749 52.037 -0.173 0.000 0.627 101 A CB -0.633 18.156 19.000 -0.352 0.000 0.815 101 A HN 0.582 nan 8.150 nan 0.000 0.443 102 L N -0.288 121.014 121.223 0.132 0.000 2.127 102 L HA -0.165 4.176 4.340 0.001 0.000 0.211 102 L C 2.316 179.265 176.870 0.131 0.000 1.089 102 L CA 1.593 56.582 54.840 0.249 0.000 0.757 102 L CB -0.369 41.926 42.059 0.394 0.000 0.899 102 L HN 0.554 nan 8.230 nan 0.000 0.434 103 R N -0.767 119.733 120.500 -0.001 0.000 2.577 103 R HA 0.100 4.440 4.340 0.001 0.000 0.344 103 R C 0.186 176.397 176.300 -0.148 0.000 1.037 103 R CA -0.219 55.838 56.100 -0.072 0.000 1.102 103 R CB -0.703 29.495 30.300 -0.170 0.000 1.313 103 R HN 0.029 nan 8.270 nan 0.000 0.561 104 N N 2.403 121.016 118.700 -0.144 0.000 2.744 104 N HA -0.004 4.737 4.740 0.001 0.000 0.290 104 N C 0.553 175.816 175.510 -0.413 0.000 1.206 104 N CA -0.135 52.762 53.050 -0.255 0.000 1.119 104 N CB 0.479 38.902 38.487 -0.106 0.000 1.449 104 N HN 0.071 nan 8.380 nan 0.000 0.514 105 R N 0.500 120.514 120.500 -0.809 0.000 2.189 105 R HA -0.082 4.259 4.340 0.001 0.000 0.223 105 R C 1.840 177.985 176.300 -0.259 0.000 1.092 105 R CA 0.971 56.809 56.100 -0.437 0.000 0.989 105 R CB -1.058 29.042 30.300 -0.333 0.000 0.876 105 R HN 0.644 nan 8.270 nan 0.000 0.457 106 S N 0.966 116.501 115.700 -0.275 0.000 2.447 106 S HA -0.116 4.355 4.470 0.001 0.000 0.233 106 S C 0.736 175.319 174.600 -0.028 0.000 1.006 106 S CA 0.595 58.783 58.200 -0.021 0.000 0.957 106 S CB -0.163 63.113 63.200 0.126 0.000 0.773 106 S HN 0.295 nan 8.310 nan 0.000 0.507 107 N N 0.682 119.344 118.700 -0.064 0.000 2.778 107 N HA -0.125 4.616 4.740 0.001 0.000 0.249 107 N C -0.777 174.713 175.510 -0.033 0.000 1.069 107 N CA 1.395 54.419 53.050 -0.043 0.000 0.831 107 N CB -2.418 36.055 38.487 -0.024 0.000 1.142 107 N HN 0.569 nan 8.380 nan 0.000 0.573 108 T N 2.508 117.049 114.554 -0.022 0.000 2.831 108 T HA 0.143 4.494 4.350 0.001 0.000 0.291 108 T C -2.132 172.539 174.700 -0.049 0.000 0.981 108 T CA -0.367 61.718 62.100 -0.025 0.000 1.174 108 T CB 0.698 69.561 68.868 -0.009 0.000 0.929 108 T HN 0.040 nan 8.240 nan 0.000 0.532 109 P HA 0.126 nan 4.420 nan 0.000 0.263 109 P C -0.538 176.701 177.300 -0.103 0.000 1.175 109 P CA 0.278 63.331 63.100 -0.078 0.000 0.761 109 P CB 0.240 31.901 31.700 -0.065 0.000 0.794 110 I N 3.363 123.843 120.570 -0.149 0.000 2.439 110 I HA 0.297 4.468 4.170 0.001 0.000 0.285 110 I C 0.330 176.307 176.117 -0.234 0.000 1.021 110 I CA -0.690 60.490 61.300 -0.199 0.000 1.091 110 I CB 1.756 39.596 38.000 -0.265 0.000 1.242 110 I HN 0.071 nan 8.210 nan 0.000 0.439 111 K N 5.328 125.611 120.400 -0.196 0.000 2.185 111 K HA 0.693 5.013 4.320 0.001 0.000 0.269 111 K C -1.094 175.387 176.600 -0.200 0.000 0.987 111 K CA -0.689 55.493 56.287 -0.175 0.000 0.865 111 K CB 2.623 35.055 32.500 -0.113 0.000 1.090 111 K HN 0.274 nan 8.250 nan 0.000 0.450 112 V N 3.411 123.210 119.914 -0.193 0.000 2.487 112 V HA 0.095 4.216 4.120 0.001 0.000 0.298 112 V C -0.423 175.637 176.094 -0.057 0.000 1.028 112 V CA -0.738 61.474 62.300 -0.147 0.000 0.860 112 V CB 1.499 33.205 31.823 -0.196 0.000 0.991 112 V HN 0.892 nan 8.190 nan 0.000 0.427 113 D N 4.083 124.465 120.400 -0.029 0.000 2.708 113 D HA -0.203 4.437 4.640 0.001 0.000 0.236 113 D C 1.325 177.616 176.300 -0.015 0.000 1.146 113 D CA 1.546 55.543 54.000 -0.005 0.000 0.662 113 D CB -1.073 39.741 40.800 0.023 0.000 1.059 113 D HN 1.462 nan 8.370 nan 0.000 0.428 114 G N -0.229 108.551 108.800 -0.034 0.000 2.189 114 G HA2 -0.384 3.576 3.960 0.001 0.000 0.267 114 G HA3 -0.384 3.576 3.960 0.001 0.000 0.267 114 G C 0.301 175.178 174.900 -0.039 0.000 0.975 114 G CA 0.948 46.028 45.100 -0.034 0.000 0.644 114 G HN 0.628 nan 8.290 nan 0.000 0.537 115 K N 0.603 120.975 120.400 -0.046 0.000 2.244 115 K HA 0.464 4.784 4.320 0.001 0.000 0.260 115 K C -0.744 175.806 176.600 -0.084 0.000 0.951 115 K CA -0.861 55.397 56.287 -0.048 0.000 0.826 115 K CB 0.962 33.447 32.500 -0.024 0.000 1.108 115 K HN 0.022 nan 8.250 nan 0.000 0.433 116 D N 3.237 123.588 120.400 -0.083 0.000 2.417 116 D HA -0.043 4.598 4.640 0.001 0.000 0.250 116 D C 0.983 177.203 176.300 -0.134 0.000 1.166 116 D CA -0.145 53.788 54.000 -0.112 0.000 0.881 116 D CB 1.376 42.127 40.800 -0.082 0.000 1.164 116 D HN 0.324 nan 8.370 nan 0.000 0.467 117 V N 2.200 121.988 119.914 -0.210 0.000 3.235 117 V HA -0.068 4.052 4.120 0.001 0.000 0.259 117 V C 1.954 177.925 176.094 -0.204 0.000 1.133 117 V CA 0.237 62.385 62.300 -0.253 0.000 1.128 117 V CB -0.401 31.152 31.823 -0.450 0.000 0.757 117 V HN 0.426 nan 8.190 nan 0.000 0.469 118 M N 0.929 120.440 119.600 -0.150 0.000 2.108 118 M HA 0.009 4.490 4.480 0.001 0.000 0.261 118 M C 0.241 176.521 176.300 -0.033 0.000 1.066 118 M CA 1.626 56.875 55.300 -0.086 0.000 1.107 118 M CB -2.727 29.831 32.600 -0.071 0.000 1.356 118 M HN 0.331 nan 8.290 nan 0.000 0.406 119 P HA -0.160 nan 4.420 nan 0.000 0.216 119 P C 1.527 178.857 177.300 0.050 0.000 1.153 119 P CA 1.257 64.366 63.100 0.015 0.000 0.858 119 P CB -0.089 31.616 31.700 0.009 0.000 0.789 120 E N -0.655 119.557 120.200 0.020 0.000 2.072 120 E HA -0.082 4.269 4.350 0.001 0.000 0.190 120 E C 2.161 178.884 176.600 0.207 0.000 0.982 120 E CA 0.777 57.240 56.400 0.105 0.000 0.803 120 E CB -1.065 28.646 29.700 0.018 0.000 0.755 120 E HN 0.038 nan 8.360 nan 0.000 0.453 121 V N 2.645 122.576 119.914 0.027 0.000 2.282 121 V HA -0.280 3.841 4.120 0.001 0.000 0.249 121 V C 1.924 178.186 176.094 0.279 0.000 1.057 121 V CA 1.881 64.319 62.300 0.229 0.000 1.032 121 V CB -0.510 31.391 31.823 0.129 0.000 0.645 121 V HN 0.229 nan 8.190 nan 0.000 0.447 122 N N -0.480 118.325 118.700 0.176 0.000 2.331 122 N HA -0.095 4.646 4.740 0.001 0.000 0.180 122 N C 1.957 177.573 175.510 0.176 0.000 1.019 122 N CA 0.861 54.013 53.050 0.170 0.000 0.881 122 N CB -0.356 38.198 38.487 0.111 0.000 0.972 122 N HN 0.438 nan 8.380 nan 0.000 0.435 123 R N 0.956 121.562 120.500 0.177 0.000 2.066 123 R HA -0.033 4.307 4.340 0.001 0.000 0.232 123 R C 1.850 178.256 176.300 0.177 0.000 1.131 123 R CA 1.001 57.197 56.100 0.160 0.000 0.955 123 R CB -0.181 30.214 30.300 0.159 0.000 0.851 123 R HN -0.033 nan 8.270 nan 0.000 0.432 124 V N 1.641 121.707 119.914 0.254 0.000 2.343 124 V HA -0.259 3.861 4.120 0.001 0.000 0.247 124 V C 2.421 178.638 176.094 0.205 0.000 1.051 124 V CA 1.626 64.060 62.300 0.223 0.000 1.036 124 V CB -0.424 31.569 31.823 0.282 0.000 0.654 124 V HN 0.331 nan 8.190 nan 0.000 0.451 125 L N -0.260 121.130 121.223 0.278 0.000 2.083 125 L HA -0.197 4.144 4.340 0.001 0.000 0.209 125 L C 2.379 179.339 176.870 0.150 0.000 1.083 125 L CA 1.546 56.598 54.840 0.354 0.000 0.752 125 L CB -0.723 41.615 42.059 0.466 0.000 0.899 125 L HN 0.340 nan 8.230 nan 0.000 0.433 126 D N -0.147 120.308 120.400 0.092 0.000 2.117 126 D HA -0.178 4.462 4.640 0.001 0.000 0.197 126 D C 2.184 178.446 176.300 -0.064 0.000 0.987 126 D CA 0.946 54.931 54.000 -0.024 0.000 0.829 126 D CB -0.071 40.749 40.800 0.034 0.000 0.961 126 D HN 0.103 nan 8.370 nan 0.000 0.460 127 K N 0.407 120.815 120.400 0.013 0.000 2.057 127 K HA -0.072 4.248 4.320 0.001 0.000 0.207 127 K C 2.169 178.778 176.600 0.016 0.000 1.049 127 K CA 0.659 56.965 56.287 0.031 0.000 0.931 127 K CB -0.206 32.328 32.500 0.056 0.000 0.714 127 K HN 0.191 nan 8.250 nan 0.000 0.440 128 M N 0.504 120.094 119.600 -0.017 0.000 2.080 128 M HA -0.221 4.260 4.480 0.001 0.000 0.260 128 M C 2.351 178.561 176.300 -0.151 0.000 1.068 128 M CA 1.752 57.037 55.300 -0.024 0.000 1.109 128 M CB -0.366 32.294 32.600 0.101 0.000 1.342 128 M HN 0.050 nan 8.290 nan 0.000 0.405 129 K N -0.116 119.907 120.400 -0.629 0.000 2.044 129 K HA -0.210 4.110 4.320 0.001 0.000 0.210 129 K C 2.236 178.678 176.600 -0.263 0.000 1.049 129 K CA 1.976 57.746 56.287 -0.861 0.000 0.927 129 K CB -0.216 31.592 32.500 -1.154 0.000 0.713 129 K HN 0.190 nan 8.250 nan 0.000 0.443 130 S N -0.272 115.349 115.700 -0.131 0.000 2.356 130 S HA -0.178 4.292 4.470 0.001 0.000 0.223 130 S C 1.764 176.403 174.600 0.065 0.000 1.032 130 S CA 1.263 59.456 58.200 -0.011 0.000 1.005 130 S CB -0.476 62.742 63.200 0.030 0.000 0.867 130 S HN 0.433 nan 8.310 nan 0.000 0.449 131 F N 1.659 121.591 119.950 -0.030 0.000 2.095 131 F HA -0.173 4.354 4.527 0.001 0.000 0.298 131 F C 2.635 178.415 175.800 -0.034 0.000 1.104 131 F CA 1.785 59.785 58.000 0.001 0.000 1.232 131 F CB -0.760 38.217 39.000 -0.038 0.000 0.987 131 F HN 0.318 nan 8.300 nan 0.000 0.475 132 C N 0.050 119.439 119.300 0.147 0.000 2.413 132 C HA -0.221 4.239 4.460 0.001 0.000 0.276 132 C C 2.799 177.792 174.990 0.006 0.000 1.236 132 C CA 1.315 60.377 59.018 0.074 0.000 1.735 132 C CB -1.226 26.590 27.740 0.126 0.000 2.031 132 C HN 0.557 nan 8.230 nan 0.000 0.474 133 Q N 1.039 120.838 119.800 -0.002 0.000 2.061 133 Q HA -0.188 4.153 4.340 0.001 0.000 0.204 133 Q C 2.467 178.457 176.000 -0.017 0.000 0.984 133 Q CA 1.674 57.474 55.803 -0.005 0.000 0.846 133 Q CB -0.368 28.366 28.738 -0.007 0.000 0.902 133 Q HN 0.614 nan 8.270 nan 0.000 0.421 134 R N -0.434 120.044 120.500 -0.035 0.000 2.073 134 R HA -0.080 4.260 4.340 0.001 0.000 0.234 134 R C 2.446 178.735 176.300 -0.019 0.000 1.134 134 R CA 1.423 57.518 56.100 -0.008 0.000 0.952 134 R CB -0.603 29.721 30.300 0.040 0.000 0.850 134 R HN 0.192 nan 8.270 nan 0.000 0.433 135 V N 0.957 120.770 119.914 -0.169 0.000 2.283 135 V HA -0.194 3.926 4.120 0.001 0.000 0.243 135 V C 2.400 178.442 176.094 -0.086 0.000 1.039 135 V CA 1.621 63.794 62.300 -0.211 0.000 1.016 135 V CB -0.466 31.108 31.823 -0.416 0.000 0.650 135 V HN 0.295 nan 8.190 nan 0.000 0.449 136 R N 0.972 121.440 120.500 -0.054 0.000 2.120 136 R HA -0.124 4.217 4.340 0.001 0.000 0.234 136 R C 2.513 178.812 176.300 -0.001 0.000 1.123 136 R CA 1.607 57.699 56.100 -0.014 0.000 0.975 136 R CB -0.491 29.814 30.300 0.009 0.000 0.866 136 R HN 0.694 nan 8.270 nan 0.000 0.446 137 S N -0.988 114.713 115.700 0.001 0.000 2.453 137 S HA 0.033 4.504 4.470 0.001 0.000 0.231 137 S C 1.587 176.195 174.600 0.013 0.000 1.005 137 S CA 0.766 58.971 58.200 0.009 0.000 0.949 137 S CB 0.338 63.544 63.200 0.009 0.000 0.774 137 S HN 0.516 nan 8.310 nan 0.000 0.510 138 G N 0.936 109.747 108.800 0.018 0.000 2.176 138 G HA2 -0.212 3.749 3.960 0.001 0.000 0.232 138 G HA3 -0.212 3.749 3.960 0.001 0.000 0.232 138 G C 0.388 175.313 174.900 0.042 0.000 0.986 138 G CA 0.332 45.450 45.100 0.030 0.000 0.643 138 G HN 0.483 nan 8.290 nan 0.000 0.522 139 D N -0.853 119.571 120.400 0.040 0.000 2.224 139 D HA -0.002 4.639 4.640 0.001 0.000 0.205 139 D C 1.103 177.432 176.300 0.049 0.000 0.965 139 D CA 0.360 54.377 54.000 0.029 0.000 0.852 139 D CB -0.026 40.781 40.800 0.011 0.000 0.947 139 D HN 0.509 nan 8.370 nan 0.000 0.494 140 W N 2.988 124.215 121.300 -0.121 0.000 2.419 140 W HA 0.142 4.803 4.660 0.002 0.000 0.312 140 W C -0.254 176.195 176.519 -0.115 0.000 1.323 140 W CA -0.163 57.093 57.345 -0.148 0.000 1.293 140 W CB 0.309 29.624 29.460 -0.242 0.000 1.324 140 W HN -0.294 nan 8.180 nan 0.000 0.512 141 K N 4.540 124.942 120.400 0.004 0.000 2.156 141 K HA 0.506 4.826 4.320 0.001 0.000 0.254 141 K C 0.525 177.172 176.600 0.078 0.000 0.950 141 K CA -0.597 55.725 56.287 0.058 0.000 0.849 141 K CB 1.499 33.990 32.500 -0.016 0.000 1.100 141 K HN 0.600 nan 8.250 nan 0.000 0.434 142 G N 0.452 109.333 108.800 0.135 0.000 2.621 142 G HA2 0.061 4.022 3.960 0.001 0.000 0.271 142 G HA3 0.061 4.022 3.960 0.001 0.000 0.271 142 G C 0.708 175.797 174.900 0.314 0.000 1.236 142 G CA -0.243 44.986 45.100 0.215 0.000 0.958 142 G HN 0.736 nan 8.290 nan 0.000 0.512 143 Y N -1.899 118.749 120.300 0.581 0.000 2.403 143 Y HA -0.039 4.512 4.550 0.001 0.000 0.291 143 Y C 2.228 178.233 175.900 0.174 0.000 1.143 143 Y CA 1.483 59.791 58.100 0.348 0.000 1.257 143 Y CB -0.420 38.280 38.460 0.400 0.000 0.984 143 Y HN 0.340 nan 8.280 nan 0.000 0.550 144 T N -3.569 110.723 114.554 -0.438 0.000 3.105 144 T HA 0.483 4.834 4.350 0.001 0.000 0.253 144 T C 1.439 176.062 174.700 -0.129 0.000 1.047 144 T CA 0.138 62.032 62.100 -0.343 0.000 0.944 144 T CB -0.088 68.491 68.868 -0.481 0.000 1.016 144 T HN 0.864 nan 8.240 nan 0.000 0.544 145 G N 1.263 110.033 108.800 -0.051 0.000 2.141 145 G HA2 -0.217 3.743 3.960 0.001 0.000 0.242 145 G HA3 -0.217 3.743 3.960 0.001 0.000 0.242 145 G C -0.139 174.757 174.900 -0.006 0.000 0.982 145 G CA -0.095 44.994 45.100 -0.020 0.000 0.662 145 G HN 0.652 nan 8.290 nan 0.000 0.527 146 K N 0.754 121.158 120.400 0.007 0.000 2.098 146 K HA 0.615 4.936 4.320 0.001 0.000 0.258 146 K C 0.562 177.199 176.600 0.061 0.000 0.973 146 K CA -0.431 55.871 56.287 0.026 0.000 0.898 146 K CB 1.192 33.703 32.500 0.019 0.000 1.057 146 K HN 0.129 nan 8.250 nan 0.000 0.447 147 S N 1.662 117.394 115.700 0.053 0.000 2.579 147 S HA 0.135 4.605 4.470 0.001 0.000 0.275 147 S C 0.427 175.066 174.600 0.065 0.000 1.345 147 S CA -0.560 57.678 58.200 0.063 0.000 1.031 147 S CB 0.288 63.513 63.200 0.041 0.000 0.892 147 S HN 0.303 nan 8.310 nan 0.000 0.529 148 I N 2.996 123.595 120.570 0.048 0.000 2.496 148 I HA 0.100 4.270 4.170 0.001 0.000 0.285 148 I C 1.663 177.785 176.117 0.007 0.000 1.080 148 I CA 0.296 61.602 61.300 0.009 0.000 1.404 148 I CB 0.537 38.475 38.000 -0.103 0.000 1.403 148 I HN 0.883 nan 8.210 nan 0.000 0.539 149 T N 0.331 114.902 114.554 0.027 0.000 2.971 149 T HA 0.250 4.601 4.350 0.001 0.000 0.252 149 T C 0.351 175.090 174.700 0.065 0.000 1.022 149 T CA -0.122 62.007 62.100 0.048 0.000 0.980 149 T CB 0.561 69.470 68.868 0.069 0.000 1.044 149 T HN 0.502 nan 8.240 nan 0.000 0.501 150 D N 1.260 121.676 120.400 0.026 0.000 2.896 150 D HA 0.426 5.067 4.640 0.001 0.000 0.241 150 D C -1.071 175.170 176.300 -0.098 0.000 1.188 150 D CA -0.495 53.532 54.000 0.045 0.000 0.879 150 D CB 2.479 43.287 40.800 0.014 0.000 1.553 150 D HN 0.108 nan 8.370 nan 0.000 0.515 151 I N 2.502 123.035 120.570 -0.061 0.000 2.404 151 I HA 0.415 4.586 4.170 0.001 0.000 0.293 151 I C -0.134 175.845 176.117 -0.230 0.000 0.992 151 I CA -0.690 60.492 61.300 -0.196 0.000 1.149 151 I CB 1.486 39.388 38.000 -0.162 0.000 1.315 151 I HN 0.264 nan 8.210 nan 0.000 0.446 152 I N 5.792 126.130 120.570 -0.388 0.000 2.420 152 I HA 0.269 4.440 4.170 0.001 0.000 0.282 152 I C 0.382 176.346 176.117 -0.255 0.000 1.019 152 I CA -0.219 60.872 61.300 -0.348 0.000 1.130 152 I CB 0.992 38.700 38.000 -0.487 0.000 1.262 152 I HN 0.456 nan 8.210 nan 0.000 0.454 153 N N 7.425 125.916 118.700 -0.348 0.000 2.430 153 N HA 0.378 5.119 4.740 0.001 0.000 0.265 153 N C -0.997 174.469 175.510 -0.073 0.000 1.100 153 N CA -0.117 52.804 53.050 -0.215 0.000 0.961 153 N CB 0.887 39.211 38.487 -0.272 0.000 1.075 153 N HN 0.499 nan 8.380 nan 0.000 0.478 154 I N 2.680 123.241 120.570 -0.015 0.000 2.382 154 I HA 0.487 4.658 4.170 0.001 0.000 0.286 154 I C 0.607 176.721 176.117 -0.006 0.000 1.002 154 I CA -0.559 60.740 61.300 -0.002 0.000 1.135 154 I CB 1.664 39.667 38.000 0.005 0.000 1.288 154 I HN 0.548 nan 8.210 nan 0.000 0.448 155 G N 6.663 115.470 108.800 0.012 0.000 2.466 155 G HA2 0.583 4.543 3.960 0.001 0.000 0.291 155 G HA3 0.583 4.543 3.960 0.001 0.000 0.291 155 G C -1.560 173.352 174.900 0.020 0.000 1.460 155 G CA -0.668 44.437 45.100 0.007 0.000 0.791 155 G HN 0.657 nan 8.290 nan 0.000 0.505 156 I N -1.819 118.753 120.570 0.004 0.000 2.934 156 I HA 0.866 5.036 4.170 0.001 0.000 0.306 156 I C 0.989 177.093 176.117 -0.021 0.000 1.110 156 I CA -0.192 61.108 61.300 0.000 0.000 1.019 156 I CB 1.903 39.901 38.000 -0.003 0.000 1.227 156 I HN 1.989 nan 8.210 nan 0.000 0.434 157 G N 3.322 112.099 108.800 -0.038 0.000 2.629 157 G HA2 -0.349 3.612 3.960 0.001 0.000 0.313 157 G HA3 -0.349 3.612 3.960 0.001 0.000 0.313 157 G C 0.883 175.728 174.900 -0.091 0.000 1.217 157 G CA 0.786 45.842 45.100 -0.073 0.000 0.994 157 G HN 1.521 nan 8.290 nan 0.000 0.549 158 G N -0.587 108.156 108.800 -0.095 0.000 2.498 158 G HA2 0.145 4.106 3.960 0.001 0.000 0.219 158 G HA3 0.145 4.106 3.960 0.001 0.000 0.219 158 G C 1.797 176.652 174.900 -0.074 0.000 1.119 158 G CA 1.867 46.905 45.100 -0.103 0.000 0.766 158 G HN 1.117 nan 8.290 nan 0.000 0.552 159 S N -0.529 115.144 115.700 -0.045 0.000 2.593 159 S HA 0.115 4.585 4.470 0.001 0.000 0.217 159 S C 1.303 175.897 174.600 -0.009 0.000 0.966 159 S CA 0.886 59.066 58.200 -0.033 0.000 0.914 159 S CB 0.226 63.425 63.200 -0.001 0.000 0.776 159 S HN 0.660 nan 8.310 nan 0.000 0.523 160 D N 0.435 120.821 120.400 -0.024 0.000 2.871 160 D HA 0.181 4.822 4.640 0.001 0.000 0.291 160 D C 1.612 177.834 176.300 -0.131 0.000 1.150 160 D CA -0.086 53.909 54.000 -0.009 0.000 0.999 160 D CB -0.332 40.480 40.800 0.021 0.000 1.452 160 D HN 0.133 nan 8.370 nan 0.000 0.465 161 L N 0.677 121.833 121.223 -0.112 0.000 2.042 161 L HA 0.062 4.402 4.340 0.001 0.000 0.210 161 L C 2.506 179.310 176.870 -0.110 0.000 1.076 161 L CA 1.634 56.408 54.840 -0.109 0.000 0.749 161 L CB -0.752 41.262 42.059 -0.075 0.000 0.893 161 L HN 0.259 nan 8.230 nan 0.000 0.432 162 G N 0.459 109.220 108.800 -0.065 0.000 2.484 162 G HA2 -0.180 3.781 3.960 0.001 0.000 0.215 162 G HA3 -0.180 3.781 3.960 0.001 0.000 0.215 162 G C -0.711 173.969 174.900 -0.367 0.000 1.219 162 G CA 0.706 45.636 45.100 -0.282 0.000 0.791 162 G HN 0.301 nan 8.290 nan 0.000 0.550 163 P HA -0.090 nan 4.420 nan 0.000 0.216 163 P C 2.032 179.055 177.300 -0.463 0.000 1.153 163 P CA 0.636 63.629 63.100 -0.180 0.000 0.858 163 P CB -0.102 31.654 31.700 0.093 0.000 0.789 164 L N -1.171 119.484 121.223 -0.947 0.000 1.994 164 L HA -0.123 4.218 4.340 0.001 0.000 0.208 164 L C 2.262 178.794 176.870 -0.563 0.000 1.071 164 L CA 2.047 56.142 54.840 -1.243 0.000 0.745 164 L CB -1.376 40.040 42.059 -1.073 0.000 0.892 164 L HN -0.084 nan 8.230 nan 0.000 0.431 165 M N -1.202 118.137 119.600 -0.435 0.000 2.117 165 M HA -0.140 4.340 4.480 0.001 0.000 0.262 165 M C 2.097 178.254 176.300 -0.238 0.000 1.065 165 M CA 2.034 57.141 55.300 -0.322 0.000 1.114 165 M CB -0.479 31.908 32.600 -0.356 0.000 1.361 165 M HN 0.208 nan 8.290 nan 0.000 0.408 166 V N 0.737 120.485 119.914 -0.277 0.000 2.379 166 V HA -0.223 3.898 4.120 0.001 0.000 0.245 166 V C 2.629 178.686 176.094 -0.061 0.000 1.044 166 V CA 2.184 64.378 62.300 -0.176 0.000 1.036 166 V CB -1.495 30.195 31.823 -0.221 0.000 0.664 166 V HN 0.671 nan 8.190 nan 0.000 0.453 167 T N -2.070 112.461 114.554 -0.037 0.000 2.788 167 T HA -0.208 4.142 4.350 0.001 0.000 0.268 167 T C 1.718 176.474 174.700 0.094 0.000 1.044 167 T CA 1.403 63.558 62.100 0.092 0.000 1.139 167 T CB -0.301 68.632 68.868 0.108 0.000 0.867 167 T HN 0.404 nan 8.240 nan 0.000 0.454 168 E N 1.779 121.997 120.200 0.029 0.000 2.072 168 E HA 0.039 4.389 4.350 0.001 0.000 0.191 168 E C 2.640 179.338 176.600 0.163 0.000 0.985 168 E CA 1.366 57.845 56.400 0.132 0.000 0.801 168 E CB -0.726 29.034 29.700 0.099 0.000 0.750 168 E HN 0.701 nan 8.360 nan 0.000 0.452 169 A N 0.661 123.530 122.820 0.082 0.000 1.969 169 A HA -0.047 4.273 4.320 0.001 0.000 0.218 169 A C 1.979 179.535 177.584 -0.047 0.000 1.169 169 A CA 0.775 52.862 52.037 0.084 0.000 0.635 169 A CB -0.220 18.820 19.000 0.066 0.000 0.810 169 A HN 0.167 nan 8.150 nan 0.000 0.445 170 L N -1.013 120.191 121.223 -0.032 0.000 2.872 170 L HA 0.147 4.487 4.340 0.001 0.000 0.245 170 L C 1.665 178.524 176.870 -0.019 0.000 1.211 170 L CA -0.159 54.695 54.840 0.024 0.000 1.013 170 L CB 0.162 42.237 42.059 0.028 0.000 1.326 170 L HN 0.203 nan 8.230 nan 0.000 0.525 171 K N 2.002 122.287 120.400 -0.193 0.000 2.089 171 K HA -0.153 4.167 4.320 0.001 0.000 0.210 171 K C -0.744 175.727 176.600 -0.215 0.000 1.048 171 K CA 1.870 58.079 56.287 -0.130 0.000 0.926 171 K CB -0.905 31.581 32.500 -0.022 0.000 0.714 171 K HN 0.126 nan 8.250 nan 0.000 0.448 172 P HA -0.120 nan 4.420 nan 0.000 0.225 172 P C 0.132 177.110 177.300 -0.537 0.000 1.148 172 P CA 1.166 63.989 63.100 -0.462 0.000 0.779 172 P CB -0.033 31.249 31.700 -0.697 0.000 0.780 173 Y N -1.025 119.133 120.300 -0.237 0.000 2.470 173 Y HA 0.106 4.657 4.550 0.001 0.000 0.284 173 Y C 1.798 177.613 175.900 -0.142 0.000 1.188 173 Y CA 0.225 58.175 58.100 -0.250 0.000 1.269 173 Y CB -0.446 37.705 38.460 -0.516 0.000 1.094 173 Y HN 0.032 nan 8.280 nan 0.000 0.518 174 S N -1.386 114.237 115.700 -0.129 0.000 2.572 174 S HA 0.100 4.571 4.470 0.001 0.000 0.228 174 S C 0.499 174.990 174.600 -0.182 0.000 0.963 174 S CA -0.570 57.452 58.200 -0.298 0.000 0.939 174 S CB -0.007 62.734 63.200 -0.766 0.000 0.804 174 S HN 0.027 nan 8.310 nan 0.000 0.480 175 K N 1.640 121.990 120.400 -0.083 0.000 2.484 175 K HA 0.206 4.526 4.320 0.001 0.000 0.280 175 K C 1.315 177.903 176.600 -0.021 0.000 1.013 175 K CA 1.297 57.558 56.287 -0.044 0.000 1.029 175 K CB 0.243 32.728 32.500 -0.025 0.000 0.902 175 K HN 0.591 nan 8.250 nan 0.000 0.481 176 G N 2.504 111.294 108.800 -0.016 0.000 2.184 176 G HA2 -0.249 3.712 3.960 0.001 0.000 0.264 176 G HA3 -0.249 3.712 3.960 0.001 0.000 0.264 176 G C 0.473 175.371 174.900 -0.002 0.000 0.975 176 G CA 0.331 45.430 45.100 -0.001 0.000 0.642 176 G HN 0.871 nan 8.290 nan 0.000 0.536 177 G N 0.210 108.995 108.800 -0.026 0.000 2.477 177 G HA2 0.722 4.683 3.960 0.001 0.000 0.304 177 G HA3 0.722 4.683 3.960 0.001 0.000 0.304 177 G C -1.675 173.247 174.900 0.037 0.000 1.175 177 G CA -0.570 44.523 45.100 -0.012 0.000 0.907 177 G HN 0.273 nan 8.290 nan 0.000 0.509 178 P HA 0.235 nan 4.420 nan 0.000 0.274 178 P C -0.136 177.264 177.300 0.166 0.000 1.231 178 P CA -0.459 62.694 63.100 0.088 0.000 0.790 178 P CB 1.079 32.803 31.700 0.040 0.000 0.951 179 R N 0.151 120.730 120.500 0.131 0.000 2.679 179 R HA 0.337 4.678 4.340 0.001 0.000 0.268 179 R C -0.054 176.231 176.300 -0.025 0.000 1.044 179 R CA -0.244 55.899 56.100 0.072 0.000 1.105 179 R CB 0.230 30.581 30.300 0.086 0.000 0.989 179 R HN 0.288 nan 8.270 nan 0.000 0.447 180 V N 3.575 123.300 119.914 -0.315 0.000 2.604 180 V HA 0.517 4.638 4.120 0.001 0.000 0.305 180 V C -1.612 174.152 176.094 -0.549 0.000 1.043 180 V CA -0.646 61.412 62.300 -0.403 0.000 0.888 180 V CB 1.282 32.758 31.823 -0.578 0.000 0.995 180 V HN 0.674 nan 8.190 nan 0.000 0.429 181 W N 4.930 125.908 121.300 -0.536 0.000 2.844 181 W HA 0.732 5.393 4.660 0.002 0.000 0.340 181 W C -1.151 174.939 176.519 -0.715 0.000 1.093 181 W CA -0.734 56.370 57.345 -0.402 0.000 1.212 181 W CB 1.741 31.033 29.460 -0.280 0.000 1.422 181 W HN 0.387 nan 8.180 nan 0.000 0.515 182 F N 1.999 121.998 119.950 0.081 0.000 2.477 182 F HA 0.606 5.134 4.527 0.002 0.000 0.335 182 F C -0.270 175.441 175.800 -0.149 0.000 1.130 182 F CA -1.216 56.774 58.000 -0.016 0.000 0.948 182 F CB 1.319 40.312 39.000 -0.013 0.000 1.154 182 F HN -0.172 nan 8.300 nan 0.000 0.439 183 V N 2.868 122.726 119.914 -0.094 0.000 2.448 183 V HA 0.446 4.566 4.120 0.001 0.000 0.295 183 V C 0.026 176.054 176.094 -0.111 0.000 1.025 183 V CA -0.093 61.978 62.300 -0.382 0.000 0.859 183 V CB 1.492 33.163 31.823 -0.253 0.000 0.988 183 V HN 0.953 nan 8.190 nan 0.000 0.431 184 S N 2.777 118.496 115.700 0.031 0.000 3.265 184 S HA 0.156 4.626 4.470 0.001 0.000 0.259 184 S C 0.650 175.361 174.600 0.185 0.000 1.089 184 S CA -0.219 58.070 58.200 0.149 0.000 0.811 184 S CB -0.111 63.193 63.200 0.173 0.000 0.858 184 S HN 0.541 nan 8.310 nan 0.000 0.452 185 N N 1.672 120.589 118.700 0.361 0.000 2.454 185 N HA 0.171 4.911 4.740 0.001 0.000 0.254 185 N C 0.746 176.329 175.510 0.123 0.000 1.228 185 N CA -0.092 53.061 53.050 0.172 0.000 0.900 185 N CB 0.864 39.402 38.487 0.085 0.000 1.089 185 N HN 0.283 nan 8.380 nan 0.000 0.449 186 I N 1.854 122.461 120.570 0.061 0.000 2.394 186 I HA -0.118 4.053 4.170 0.001 0.000 0.251 186 I C 0.335 176.479 176.117 0.044 0.000 1.136 186 I CA 0.642 61.966 61.300 0.041 0.000 1.425 186 I CB -0.668 37.344 38.000 0.019 0.000 1.079 186 I HN 0.571 nan 8.210 nan 0.000 0.425 187 D N 0.552 120.978 120.400 0.043 0.000 2.662 187 D HA -0.062 4.578 4.640 0.001 0.000 0.237 187 D C 1.534 177.869 176.300 0.059 0.000 1.154 187 D CA 0.927 54.949 54.000 0.037 0.000 0.861 187 D CB 0.755 41.566 40.800 0.017 0.000 1.146 187 D HN 0.352 nan 8.370 nan 0.000 0.518 188 G N 3.087 111.912 108.800 0.041 0.000 2.498 188 G HA2 -0.231 3.730 3.960 0.001 0.000 0.219 188 G HA3 -0.231 3.730 3.960 0.001 0.000 0.219 188 G C 1.492 176.421 174.900 0.049 0.000 1.119 188 G CA 0.901 46.024 45.100 0.039 0.000 0.766 188 G HN 0.582 nan 8.290 nan 0.000 0.552 189 T N 0.114 114.700 114.554 0.053 0.000 2.737 189 T HA -0.193 4.158 4.350 0.001 0.000 0.269 189 T C 2.085 176.857 174.700 0.119 0.000 1.040 189 T CA 1.634 63.772 62.100 0.062 0.000 1.142 189 T CB -0.289 68.603 68.868 0.040 0.000 0.861 189 T HN 0.381 nan 8.240 nan 0.000 0.456 190 H N 0.445 119.523 119.070 0.013 0.000 2.276 190 H HA 0.105 4.662 4.556 0.001 0.000 0.301 190 H C 2.194 177.526 175.328 0.007 0.000 1.073 190 H CA 1.251 57.314 56.048 0.025 0.000 1.311 190 H CB -0.718 29.064 29.762 0.032 0.000 1.379 190 H HN 0.354 nan 8.280 nan 0.000 0.494 191 I N 0.128 120.726 120.570 0.047 0.000 2.252 191 I HA -0.189 3.982 4.170 0.001 0.000 0.245 191 I C 2.408 178.464 176.117 -0.101 0.000 1.102 191 I CA 1.304 62.559 61.300 -0.075 0.000 1.385 191 I CB -0.367 37.586 38.000 -0.078 0.000 1.064 191 I HN 0.302 nan 8.210 nan 0.000 0.414 192 A N 1.529 124.324 122.820 -0.041 0.000 1.877 192 A HA -0.274 4.047 4.320 0.001 0.000 0.216 192 A C 2.313 179.867 177.584 -0.051 0.000 1.186 192 A CA 2.167 54.173 52.037 -0.051 0.000 0.620 192 A CB -0.727 18.271 19.000 -0.003 0.000 0.822 192 A HN 0.620 nan 8.150 nan 0.000 0.443 193 K N -1.203 119.200 120.400 0.006 0.000 2.217 193 K HA -0.037 4.283 4.320 0.001 0.000 0.202 193 K C 1.631 178.228 176.600 -0.006 0.000 1.051 193 K CA 1.677 57.982 56.287 0.030 0.000 0.952 193 K CB -0.586 31.966 32.500 0.087 0.000 0.736 193 K HN 0.276 nan 8.250 nan 0.000 0.453 194 T N 2.233 116.751 114.554 -0.061 0.000 2.701 194 T HA -0.009 4.341 4.350 0.001 0.000 0.263 194 T C 1.821 176.245 174.700 -0.460 0.000 1.040 194 T CA 1.243 63.210 62.100 -0.222 0.000 1.147 194 T CB -0.206 68.545 68.868 -0.195 0.000 0.865 194 T HN 0.123 nan 8.240 nan 0.000 0.426 195 L N 0.979 121.930 121.223 -0.454 0.000 2.131 195 L HA -0.041 4.300 4.340 0.001 0.000 0.210 195 L C 2.978 179.660 176.870 -0.313 0.000 1.092 195 L CA 0.907 55.338 54.840 -0.683 0.000 0.759 195 L CB -0.690 40.732 42.059 -1.062 0.000 0.903 195 L HN 0.245 nan 8.230 nan 0.000 0.435 196 A N -0.497 122.230 122.820 -0.156 0.000 2.070 196 A HA -0.133 4.188 4.320 0.001 0.000 0.220 196 A C 2.205 179.789 177.584 0.000 0.000 1.159 196 A CA 1.793 53.825 52.037 -0.008 0.000 0.656 196 A CB -0.329 18.678 19.000 0.012 0.000 0.800 196 A HN 0.432 nan 8.150 nan 0.000 0.453 197 S N -1.133 114.506 115.700 -0.103 0.000 2.577 197 S HA 0.438 4.908 4.470 0.001 0.000 0.219 197 S C -0.196 174.332 174.600 -0.119 0.000 0.962 197 S CA -0.200 57.957 58.200 -0.071 0.000 0.921 197 S CB -0.019 63.168 63.200 -0.021 0.000 0.789 197 S HN 0.221 nan 8.310 nan 0.000 0.497 198 L N 1.009 122.176 121.223 -0.093 0.000 2.341 198 L HA 0.601 4.942 4.340 0.001 0.000 0.267 198 L C -0.011 177.019 176.870 0.267 0.000 1.009 198 L CA -0.547 54.275 54.840 -0.029 0.000 0.819 198 L CB 1.845 43.768 42.059 -0.227 0.000 1.323 198 L HN 0.022 nan 8.230 nan 0.000 0.425 199 S N 2.123 117.961 115.700 0.231 0.000 2.451 199 S HA 0.528 4.998 4.470 0.001 0.000 0.301 199 S C -1.931 172.846 174.600 0.296 0.000 1.116 199 S CA -1.363 56.974 58.200 0.228 0.000 1.093 199 S CB 1.271 64.548 63.200 0.128 0.000 1.017 199 S HN 0.440 nan 8.310 nan 0.000 0.482 200 P HA -0.059 nan 4.420 nan 0.000 0.219 200 P C 0.685 178.183 177.300 0.329 0.000 1.146 200 P CA 1.014 64.175 63.100 0.102 0.000 0.808 200 P CB 0.137 31.604 31.700 -0.388 0.000 0.779 201 E N -1.110 119.253 120.200 0.271 0.000 2.208 201 E HA -0.075 4.275 4.350 0.001 0.000 0.193 201 E C 0.997 177.810 176.600 0.356 0.000 0.988 201 E CA 1.606 58.153 56.400 0.245 0.000 0.828 201 E CB -0.367 29.332 29.700 -0.002 0.000 0.763 201 E HN 0.377 nan 8.360 nan 0.000 0.478 202 T N -2.687 112.039 114.554 0.286 0.000 3.170 202 T HA 0.243 4.594 4.350 0.001 0.000 0.288 202 T C 0.233 175.025 174.700 0.152 0.000 0.992 202 T CA -0.535 61.691 62.100 0.210 0.000 0.909 202 T CB 0.681 69.621 68.868 0.120 0.000 1.133 202 T HN -0.206 nan 8.240 nan 0.000 0.530 203 S N 1.601 117.424 115.700 0.204 0.000 2.451 203 S HA 0.657 5.128 4.470 0.001 0.000 0.301 203 S C -0.826 173.717 174.600 -0.096 0.000 1.116 203 S CA -0.766 57.402 58.200 -0.054 0.000 1.093 203 S CB 1.447 64.549 63.200 -0.164 0.000 1.017 203 S HN 0.454 nan 8.310 nan 0.000 0.482 204 L N 3.956 124.971 121.223 -0.347 0.000 2.305 204 L HA 0.570 4.911 4.340 0.001 0.000 0.284 204 L C -1.639 174.892 176.870 -0.565 0.000 1.013 204 L CA -0.702 53.922 54.840 -0.360 0.000 0.819 204 L CB 0.695 42.546 42.059 -0.347 0.000 1.227 204 L HN 0.589 nan 8.230 nan 0.000 0.417 205 F N 5.059 124.758 119.950 -0.418 0.000 2.408 205 F HA 0.435 4.963 4.527 0.001 0.000 0.344 205 F C 0.348 175.999 175.800 -0.248 0.000 1.112 205 F CA -0.400 57.345 58.000 -0.426 0.000 1.096 205 F CB 1.287 39.825 39.000 -0.770 0.000 1.129 205 F HN 0.221 nan 8.300 nan 0.000 0.486 206 I N 5.284 125.839 120.570 -0.025 0.000 2.354 206 I HA 0.261 4.431 4.170 0.001 0.000 0.286 206 I C -0.754 175.374 176.117 0.018 0.000 1.007 206 I CA -0.589 60.691 61.300 -0.032 0.000 1.167 206 I CB 0.925 38.857 38.000 -0.114 0.000 1.320 206 I HN 0.309 nan 8.210 nan 0.000 0.458 207 I N 6.012 126.624 120.570 0.069 0.000 2.291 207 I HA 0.360 4.531 4.170 0.001 0.000 0.290 207 I C 0.605 176.768 176.117 0.077 0.000 1.050 207 I CA -0.398 60.931 61.300 0.047 0.000 1.245 207 I CB 0.800 38.806 38.000 0.011 0.000 1.405 207 I HN 0.521 nan 8.210 nan 0.000 0.478 208 A N 5.050 127.883 122.820 0.021 0.000 2.273 208 A HA 0.671 4.992 4.320 0.001 0.000 0.320 208 A C 0.129 177.748 177.584 0.058 0.000 1.358 208 A CA -0.361 51.706 52.037 0.049 0.000 0.910 208 A CB 0.718 19.723 19.000 0.007 0.000 1.159 208 A HN 0.692 nan 8.150 nan 0.000 0.526 209 S N 2.212 117.996 115.700 0.141 0.000 2.581 209 S HA 0.225 4.696 4.470 0.001 0.000 0.306 209 S C 0.460 175.145 174.600 0.141 0.000 1.080 209 S CA -0.516 57.753 58.200 0.116 0.000 0.925 209 S CB 0.608 63.796 63.200 -0.020 0.000 1.128 209 S HN 0.693 nan 8.310 nan 0.000 0.451 210 K N 1.699 122.142 120.400 0.072 0.000 2.015 210 K HA -0.167 4.154 4.320 0.001 0.000 0.220 210 K C 2.059 178.604 176.600 -0.092 0.000 1.055 210 K CA 2.728 58.916 56.287 -0.166 0.000 0.951 210 K CB -0.421 31.958 32.500 -0.202 0.000 0.725 210 K HN 0.851 nan 8.250 nan 0.000 0.449 211 T N -2.611 111.931 114.554 -0.020 0.000 3.043 211 T HA -0.062 4.288 4.350 0.001 0.000 0.263 211 T C 0.853 175.628 174.700 0.126 0.000 1.094 211 T CA 0.395 62.503 62.100 0.013 0.000 1.127 211 T CB -0.237 68.633 68.868 0.004 0.000 0.905 211 T HN 0.285 nan 8.240 nan 0.000 0.490 212 F N 2.318 122.223 119.950 -0.076 0.000 3.093 212 F HA -0.273 4.254 4.527 0.001 0.000 0.287 212 F C 1.060 176.835 175.800 -0.042 0.000 0.882 212 F CA 1.021 58.977 58.000 -0.073 0.000 1.063 212 F CB -1.763 37.185 39.000 -0.087 0.000 1.097 212 F HN 0.538 nan 8.300 nan 0.000 0.604 213 T N -4.837 109.709 114.554 -0.013 0.000 3.087 213 T HA 0.196 4.546 4.350 0.001 0.000 0.283 213 T C 0.545 175.214 174.700 -0.052 0.000 0.956 213 T CA 0.505 62.589 62.100 -0.026 0.000 0.894 213 T CB -0.018 68.861 68.868 0.019 0.000 1.160 213 T HN 0.138 nan 8.240 nan 0.000 0.532 214 T N 3.092 117.601 114.554 -0.074 0.000 2.831 214 T HA 0.049 4.400 4.350 0.001 0.000 0.291 214 T C 1.241 175.901 174.700 -0.067 0.000 0.981 214 T CA 0.075 62.139 62.100 -0.060 0.000 1.174 214 T CB 1.356 70.186 68.868 -0.063 0.000 0.929 214 T HN 0.416 nan 8.240 nan 0.000 0.532 215 Q N 2.638 122.415 119.800 -0.038 0.000 2.030 215 Q HA -0.212 4.129 4.340 0.001 0.000 0.204 215 Q C 1.852 177.831 176.000 -0.035 0.000 0.986 215 Q CA 1.907 57.692 55.803 -0.031 0.000 0.843 215 Q CB 0.024 28.755 28.738 -0.013 0.000 0.904 215 Q HN 0.770 nan 8.270 nan 0.000 0.420 216 E N -0.536 119.647 120.200 -0.028 0.000 2.058 216 E HA -0.159 4.192 4.350 0.001 0.000 0.194 216 E C 2.025 178.603 176.600 -0.038 0.000 0.997 216 E CA 1.956 58.343 56.400 -0.021 0.000 0.801 216 E CB -0.120 29.576 29.700 -0.007 0.000 0.746 216 E HN 0.340 nan 8.360 nan 0.000 0.450 217 T N 0.925 115.440 114.554 -0.065 0.000 2.737 217 T HA -0.083 4.267 4.350 0.001 0.000 0.265 217 T C 1.735 176.341 174.700 -0.157 0.000 1.038 217 T CA 0.817 62.855 62.100 -0.104 0.000 1.144 217 T CB -0.080 68.712 68.868 -0.127 0.000 0.866 217 T HN 0.034 nan 8.240 nan 0.000 0.434 218 I N 1.817 122.275 120.570 -0.188 0.000 2.315 218 I HA -0.109 4.062 4.170 0.001 0.000 0.248 218 I C 2.600 178.681 176.117 -0.060 0.000 1.117 218 I CA 1.403 62.585 61.300 -0.197 0.000 1.404 218 I CB -1.886 35.998 38.000 -0.194 0.000 1.071 218 I HN 0.262 nan 8.210 nan 0.000 0.419 219 T N 1.411 115.940 114.554 -0.041 0.000 2.708 219 T HA -0.143 4.207 4.350 0.001 0.000 0.266 219 T C 1.796 176.493 174.700 -0.005 0.000 1.037 219 T CA 1.402 63.495 62.100 -0.012 0.000 1.146 219 T CB -0.250 68.612 68.868 -0.010 0.000 0.865 219 T HN 0.263 nan 8.240 nan 0.000 0.435 220 N N 1.335 120.024 118.700 -0.018 0.000 2.104 220 N HA -0.038 4.702 4.740 0.001 0.000 0.190 220 N C 2.111 177.617 175.510 -0.007 0.000 1.024 220 N CA 1.394 54.433 53.050 -0.019 0.000 0.853 220 N CB -0.531 37.939 38.487 -0.028 0.000 1.008 220 N HN 0.435 nan 8.380 nan 0.000 0.424 221 A N 1.232 124.056 122.820 0.006 0.000 1.933 221 A HA -0.127 4.193 4.320 0.001 0.000 0.218 221 A C 2.078 179.821 177.584 0.265 0.000 1.175 221 A CA 1.308 53.410 52.037 0.109 0.000 0.628 221 A CB -0.420 18.540 19.000 -0.067 0.000 0.814 221 A HN 0.351 nan 8.150 nan 0.000 0.444 222 E N -0.885 119.423 120.200 0.180 0.000 2.106 222 E HA -0.111 4.239 4.350 0.001 0.000 0.192 222 E C 2.000 178.605 176.600 0.009 0.000 0.984 222 E CA 1.452 57.892 56.400 0.066 0.000 0.806 222 E CB -0.277 29.442 29.700 0.032 0.000 0.750 222 E HN 0.578 nan 8.360 nan 0.000 0.458 223 T N 0.911 115.476 114.554 0.019 0.000 2.746 223 T HA -0.146 4.205 4.350 0.001 0.000 0.267 223 T C 1.993 176.714 174.700 0.034 0.000 1.039 223 T CA 1.202 63.312 62.100 0.016 0.000 1.142 223 T CB -0.171 68.695 68.868 -0.002 0.000 0.866 223 T HN 0.239 nan 8.240 nan 0.000 0.444 224 A N 1.416 124.224 122.820 -0.020 0.000 1.933 224 A HA -0.083 4.237 4.320 0.001 0.000 0.218 224 A C 2.200 179.894 177.584 0.182 0.000 1.175 224 A CA 1.912 53.877 52.037 -0.119 0.000 0.628 224 A CB -0.480 18.155 19.000 -0.608 0.000 0.814 224 A HN 0.489 nan 8.150 nan 0.000 0.444 225 K N -0.173 120.302 120.400 0.124 0.000 2.057 225 K HA -0.173 4.148 4.320 0.001 0.000 0.206 225 K C 2.035 178.690 176.600 0.090 0.000 1.050 225 K CA 1.583 57.860 56.287 -0.016 0.000 0.935 225 K CB -0.179 32.008 32.500 -0.520 0.000 0.715 225 K HN 0.592 nan 8.250 nan 0.000 0.439 226 E N -0.434 119.797 120.200 0.052 0.000 2.058 226 E HA -0.239 4.111 4.350 0.001 0.000 0.194 226 E C 1.733 178.411 176.600 0.130 0.000 0.997 226 E CA 1.538 57.970 56.400 0.054 0.000 0.801 226 E CB -0.249 29.472 29.700 0.034 0.000 0.746 226 E HN 0.539 nan 8.360 nan 0.000 0.450 227 W N 0.317 121.623 121.300 0.010 0.000 2.358 227 W HA -0.242 4.419 4.660 0.002 0.000 0.303 227 W C 1.899 178.449 176.519 0.052 0.000 1.208 227 W CA 1.660 59.021 57.345 0.027 0.000 1.274 227 W CB -0.552 28.935 29.460 0.045 0.000 1.138 227 W HN 0.162 nan 8.180 nan 0.000 0.515 228 F N 0.970 121.005 119.950 0.141 0.000 2.102 228 F HA -0.177 4.350 4.527 0.001 0.000 0.298 228 F C 1.994 177.637 175.800 -0.261 0.000 1.105 228 F CA 2.162 60.093 58.000 -0.115 0.000 1.239 228 F CB -0.732 38.415 39.000 0.245 0.000 0.991 228 F HN -0.153 nan 8.300 nan 0.000 0.474 229 L N 0.128 121.214 121.223 -0.229 0.000 2.291 229 L HA -0.140 4.201 4.340 0.001 0.000 0.214 229 L C 2.400 179.059 176.870 -0.353 0.000 1.120 229 L CA 1.338 55.970 54.840 -0.347 0.000 0.799 229 L CB -0.765 41.212 42.059 -0.136 0.000 0.925 229 L HN 0.293 nan 8.230 nan 0.000 0.446 230 E N 0.695 120.717 120.200 -0.296 0.000 2.110 230 E HA -0.239 4.112 4.350 0.001 0.000 0.193 230 E C 2.114 178.521 176.600 -0.322 0.000 0.988 230 E CA 1.298 57.545 56.400 -0.256 0.000 0.804 230 E CB 0.126 29.707 29.700 -0.198 0.000 0.745 230 E HN 0.481 nan 8.360 nan 0.000 0.458 231 A N 0.731 123.264 122.820 -0.479 0.000 1.887 231 A HA 0.233 4.554 4.320 0.001 0.000 0.212 231 A C 2.283 179.581 177.584 -0.477 0.000 1.198 231 A CA 1.032 52.809 52.037 -0.433 0.000 0.628 231 A CB -0.414 18.295 19.000 -0.485 0.000 0.847 231 A HN 0.357 nan 8.150 nan 0.000 0.449 232 A N -0.881 121.398 122.820 -0.901 0.000 1.930 232 A HA 0.125 4.445 4.320 0.001 0.000 0.215 232 A C 1.304 178.571 177.584 -0.528 0.000 1.176 232 A CA 1.529 52.892 52.037 -1.123 0.000 0.632 232 A CB -0.313 17.536 19.000 -1.918 0.000 0.819 232 A HN 0.472 nan 8.150 nan 0.000 0.445 233 K N -1.119 119.033 120.400 -0.414 0.000 3.130 233 K HA -0.208 4.112 4.320 0.001 0.000 0.282 233 K C -0.705 175.797 176.600 -0.163 0.000 1.145 233 K CA 1.150 57.301 56.287 -0.228 0.000 0.831 233 K CB -1.360 31.045 32.500 -0.158 0.000 1.226 233 K HN 0.655 nan 8.250 nan 0.000 0.478 234 D N -1.658 118.634 120.400 -0.180 0.000 2.478 234 D HA 0.262 4.902 4.640 0.001 0.000 0.240 234 D C -2.112 174.170 176.300 -0.031 0.000 1.364 234 D CA -2.236 51.715 54.000 -0.082 0.000 0.987 234 D CB 1.624 42.400 40.800 -0.042 0.000 1.328 234 D HN -0.304 nan 8.370 nan 0.000 0.584 235 P HA -0.161 nan 4.420 nan 0.000 0.217 235 P C 1.216 178.544 177.300 0.047 0.000 1.148 235 P CA 1.216 64.316 63.100 -0.001 0.000 0.828 235 P CB 0.158 31.842 31.700 -0.026 0.000 0.783 236 S N -1.047 114.686 115.700 0.055 0.000 2.481 236 S HA 0.021 4.491 4.470 0.001 0.000 0.231 236 S C 1.934 176.622 174.600 0.148 0.000 0.996 236 S CA 0.784 59.032 58.200 0.081 0.000 0.942 236 S CB -1.054 62.182 63.200 0.059 0.000 0.768 236 S HN 0.128 nan 8.310 nan 0.000 0.520 237 A N 1.204 124.146 122.820 0.204 0.000 2.167 237 A HA 0.265 4.586 4.320 0.001 0.000 0.214 237 A C 2.144 180.023 177.584 0.493 0.000 1.151 237 A CA 0.750 53.006 52.037 0.365 0.000 0.735 237 A CB -0.732 18.463 19.000 0.324 0.000 0.802 237 A HN 0.413 nan 8.150 nan 0.000 0.467 238 V N -0.030 120.103 119.914 0.366 0.000 2.392 238 V HA -0.301 3.819 4.120 0.001 0.000 0.249 238 V C 2.983 179.279 176.094 0.335 0.000 1.059 238 V CA 1.925 64.376 62.300 0.252 0.000 1.051 238 V CB -1.043 30.806 31.823 0.043 0.000 0.658 238 V HN 0.604 nan 8.190 nan 0.000 0.455 239 A N -0.475 122.506 122.820 0.268 0.000 2.125 239 A HA -0.192 4.128 4.320 0.001 0.000 0.219 239 A C 2.154 179.917 177.584 0.299 0.000 1.156 239 A CA 1.517 53.710 52.037 0.259 0.000 0.671 239 A CB -0.354 18.741 19.000 0.157 0.000 0.794 239 A HN 0.610 nan 8.150 nan 0.000 0.459 240 K N -1.443 119.137 120.400 0.299 0.000 2.426 240 K HA 0.077 4.397 4.320 0.001 0.000 0.193 240 K C 0.567 177.308 176.600 0.235 0.000 1.028 240 K CA 0.622 57.051 56.287 0.236 0.000 1.047 240 K CB 0.100 32.682 32.500 0.136 0.000 0.821 240 K HN 0.603 nan 8.250 nan 0.000 0.513 241 H N -1.400 117.871 119.070 0.335 0.000 3.398 241 H HA 0.197 4.754 4.556 0.001 0.000 0.260 241 H C -0.770 174.521 175.328 -0.062 0.000 1.189 241 H CA -0.043 56.060 56.048 0.091 0.000 1.145 241 H CB 0.709 30.304 29.762 -0.278 0.000 1.599 241 H HN -0.051 nan 8.280 nan 0.000 0.615 242 F N 1.728 121.842 119.950 0.272 0.000 2.539 242 F HA 0.363 4.890 4.527 0.001 0.000 0.318 242 F C 0.107 176.040 175.800 0.222 0.000 1.135 242 F CA -1.168 56.987 58.000 0.260 0.000 0.915 242 F CB 1.981 41.159 39.000 0.296 0.000 1.176 242 F HN -0.226 nan 8.300 nan 0.000 0.440 243 V N 0.191 120.267 119.914 0.270 0.000 3.074 243 V HA 1.031 5.152 4.120 0.001 0.000 0.314 243 V C -0.950 175.186 176.094 0.069 0.000 1.117 243 V CA -1.066 61.320 62.300 0.144 0.000 1.014 243 V CB 1.582 33.415 31.823 0.016 0.000 1.057 243 V HN 0.977 nan 8.190 nan 0.000 0.438 244 A N 3.035 125.845 122.820 -0.017 0.000 2.386 244 A HA 0.894 5.214 4.320 0.001 0.000 0.311 244 A C -0.861 176.692 177.584 -0.052 0.000 1.068 244 A CA -0.799 51.228 52.037 -0.017 0.000 0.743 244 A CB 1.493 20.353 19.000 -0.234 0.000 1.258 244 A HN 1.084 nan 8.150 nan 0.000 0.429 245 L N 2.209 123.452 121.223 0.033 0.000 2.313 245 L HA 0.672 5.013 4.340 0.001 0.000 0.273 245 L C 0.106 177.087 176.870 0.186 0.000 1.028 245 L CA -0.161 54.724 54.840 0.074 0.000 0.871 245 L CB 0.719 42.804 42.059 0.044 0.000 1.242 245 L HN 0.695 nan 8.230 nan 0.000 0.434 246 S N 0.268 115.979 115.700 0.018 0.000 2.636 246 S HA 0.445 4.916 4.470 0.001 0.000 0.266 246 S C 0.298 174.732 174.600 -0.277 0.000 1.147 246 S CA 0.201 58.327 58.200 -0.123 0.000 0.815 246 S CB 1.691 64.850 63.200 -0.069 0.000 1.119 246 S HN 0.621 nan 8.310 nan 0.000 0.470 247 T N -0.658 113.715 114.554 -0.301 0.000 3.003 247 T HA 0.307 4.657 4.350 0.001 0.000 0.261 247 T C 0.381 174.972 174.700 -0.182 0.000 1.003 247 T CA -0.115 61.824 62.100 -0.268 0.000 0.917 247 T CB -0.320 68.360 68.868 -0.314 0.000 1.084 247 T HN 0.394 nan 8.240 nan 0.000 0.522 248 N N 2.659 121.262 118.700 -0.162 0.000 2.671 248 N HA 0.131 4.871 4.740 0.001 0.000 0.274 248 N C 0.871 176.288 175.510 -0.155 0.000 1.188 248 N CA 0.149 53.130 53.050 -0.115 0.000 1.065 248 N CB 0.377 38.841 38.487 -0.038 0.000 1.415 248 N HN 0.252 nan 8.380 nan 0.000 0.511 249 T N 1.050 115.529 114.554 -0.126 0.000 2.665 249 T HA -0.196 4.155 4.350 0.001 0.000 0.268 249 T C 1.802 176.444 174.700 -0.097 0.000 1.035 249 T CA 1.868 63.897 62.100 -0.118 0.000 1.151 249 T CB -0.067 68.756 68.868 -0.074 0.000 0.862 249 T HN 0.596 nan 8.240 nan 0.000 0.438 250 A N 1.836 124.621 122.820 -0.058 0.000 1.877 250 A HA -0.125 4.195 4.320 0.001 0.000 0.216 250 A C 2.331 179.907 177.584 -0.014 0.000 1.186 250 A CA 1.297 53.318 52.037 -0.027 0.000 0.620 250 A CB -0.338 18.657 19.000 -0.007 0.000 0.822 250 A HN 0.247 nan 8.150 nan 0.000 0.443 251 K N -0.181 120.215 120.400 -0.007 0.000 2.057 251 K HA -0.071 4.250 4.320 0.001 0.000 0.207 251 K C 2.018 178.633 176.600 0.024 0.000 1.049 251 K CA 1.361 57.694 56.287 0.076 0.000 0.931 251 K CB -0.853 31.754 32.500 0.178 0.000 0.714 251 K HN 0.370 nan 8.250 nan 0.000 0.440 252 V N 1.914 121.650 119.914 -0.296 0.000 2.343 252 V HA -0.230 3.891 4.120 0.001 0.000 0.247 252 V C 2.367 178.399 176.094 -0.104 0.000 1.051 252 V CA 1.654 63.657 62.300 -0.495 0.000 1.036 252 V CB -0.382 31.067 31.823 -0.623 0.000 0.654 252 V HN 0.312 nan 8.190 nan 0.000 0.451 253 K N -0.324 120.040 120.400 -0.060 0.000 2.057 253 K HA -0.196 4.124 4.320 0.001 0.000 0.207 253 K C 2.255 178.882 176.600 0.046 0.000 1.049 253 K CA 1.466 57.754 56.287 0.002 0.000 0.931 253 K CB -0.195 32.299 32.500 -0.010 0.000 0.714 253 K HN 0.486 nan 8.250 nan 0.000 0.440 254 E N -0.023 120.213 120.200 0.061 0.000 2.153 254 E HA -0.175 4.176 4.350 0.001 0.000 0.194 254 E C 1.749 178.405 176.600 0.093 0.000 0.988 254 E CA 0.695 57.136 56.400 0.068 0.000 0.811 254 E CB -0.036 29.708 29.700 0.073 0.000 0.746 254 E HN 0.195 nan 8.360 nan 0.000 0.466 255 F N -0.117 119.845 119.950 0.020 0.000 2.216 255 F HA -0.073 4.455 4.527 0.001 0.000 0.300 255 F C 1.503 177.274 175.800 -0.049 0.000 1.085 255 F CA 1.747 59.760 58.000 0.021 0.000 1.326 255 F CB 0.329 39.424 39.000 0.159 0.000 1.027 255 F HN 0.153 nan 8.300 nan 0.000 0.497 256 G N 0.288 109.164 108.800 0.126 0.000 2.175 256 G HA2 -0.190 3.770 3.960 0.001 0.000 0.182 256 G HA3 -0.190 3.770 3.960 0.001 0.000 0.182 256 G C 0.122 175.107 174.900 0.142 0.000 1.003 256 G CA -0.069 45.067 45.100 0.060 0.000 0.666 256 G HN 0.264 nan 8.290 nan 0.000 0.506 257 I N 1.891 122.579 120.570 0.198 0.000 2.371 257 I HA 0.214 4.385 4.170 0.001 0.000 0.290 257 I C 0.308 176.486 176.117 0.101 0.000 1.028 257 I CA -0.721 60.688 61.300 0.182 0.000 1.345 257 I CB 0.990 39.079 38.000 0.149 0.000 1.407 257 I HN 0.019 nan 8.210 nan 0.000 0.501 258 D N 9.895 130.367 120.400 0.119 0.000 2.502 258 D HA -0.022 4.618 4.640 0.001 0.000 0.249 258 D C -1.328 175.005 176.300 0.056 0.000 1.188 258 D CA -1.275 52.774 54.000 0.082 0.000 0.890 258 D CB 1.233 42.090 40.800 0.095 0.000 1.140 258 D HN 0.303 nan 8.370 nan 0.000 0.505 259 P HA -0.171 nan 4.420 nan 0.000 0.226 259 P C 1.236 178.541 177.300 0.009 0.000 1.146 259 P CA 0.797 63.891 63.100 -0.010 0.000 0.773 259 P CB 0.276 31.966 31.700 -0.017 0.000 0.772 260 Q N 0.604 120.428 119.800 0.040 0.000 2.170 260 Q HA -0.114 4.226 4.340 0.001 0.000 0.203 260 Q C 0.766 176.824 176.000 0.096 0.000 0.976 260 Q CA 1.172 57.013 55.803 0.063 0.000 0.858 260 Q CB -0.442 28.339 28.738 0.072 0.000 0.907 260 Q HN 0.387 nan 8.270 nan 0.000 0.433 261 N N -0.012 118.760 118.700 0.120 0.000 2.378 261 N HA 0.146 4.886 4.740 0.001 0.000 0.243 261 N C -0.630 174.889 175.510 0.014 0.000 1.137 261 N CA -0.218 52.924 53.050 0.154 0.000 0.862 261 N CB 0.373 39.051 38.487 0.317 0.000 1.116 261 N HN 0.178 nan 8.380 nan 0.000 0.499 262 M N 1.566 121.146 119.600 -0.033 0.000 2.149 262 M HA 0.325 4.806 4.480 0.001 0.000 0.342 262 M C -1.783 174.460 176.300 -0.095 0.000 1.068 262 M CA -0.800 54.441 55.300 -0.099 0.000 0.991 262 M CB 0.780 33.297 32.600 -0.138 0.000 1.596 262 M HN -0.083 nan 8.290 nan 0.000 0.439 263 L N 5.881 127.034 121.223 -0.117 0.000 2.282 263 L HA 0.429 4.770 4.340 0.001 0.000 0.288 263 L C 0.132 176.944 176.870 -0.098 0.000 1.033 263 L CA -0.251 54.527 54.840 -0.103 0.000 0.807 263 L CB 1.326 43.302 42.059 -0.138 0.000 1.209 263 L HN 0.595 nan 8.230 nan 0.000 0.423 264 E N 3.507 123.610 120.200 -0.161 0.000 2.283 264 E HA 0.588 4.938 4.350 0.001 0.000 0.271 264 E C -0.749 175.504 176.600 -0.577 0.000 1.031 264 E CA -0.447 55.743 56.400 -0.351 0.000 0.868 264 E CB 1.845 31.309 29.700 -0.393 0.000 1.094 264 E HN 0.406 nan 8.360 nan 0.000 0.401 265 F N -1.938 117.397 119.950 -1.025 0.000 2.849 265 F HA 0.762 5.290 4.527 0.001 0.000 0.341 265 F C -0.827 174.133 175.800 -1.400 0.000 1.185 265 F CA -1.298 55.804 58.000 -1.496 0.000 1.007 265 F CB 1.313 39.933 39.000 -0.634 0.000 1.454 265 F HN 0.300 nan 8.300 nan 0.000 0.518 266 W N 0.798 121.839 121.300 -0.431 0.000 2.929 266 W HA 0.205 4.865 4.660 0.001 0.000 0.345 266 W C 0.030 176.156 176.519 -0.656 0.000 1.151 266 W CA -0.328 56.566 57.345 -0.752 0.000 1.111 266 W CB 1.238 29.884 29.460 -1.357 0.000 1.449 266 W HN 0.711 nan 8.180 nan 0.000 0.572 267 D N -0.745 119.472 120.400 -0.304 0.000 2.310 267 D HA -0.176 4.464 4.640 0.001 0.000 0.212 267 D C 1.433 177.745 176.300 0.019 0.000 0.965 267 D CA 1.022 54.953 54.000 -0.114 0.000 0.879 267 D CB -0.529 40.258 40.800 -0.021 0.000 0.921 267 D HN 0.523 nan 8.370 nan 0.000 0.510 268 W N 0.627 122.040 121.300 0.188 0.000 3.256 268 W HA 0.353 5.014 4.660 0.001 0.000 0.269 268 W C -0.583 176.046 176.519 0.184 0.000 1.310 268 W CA -0.625 56.794 57.345 0.124 0.000 1.673 268 W CB -0.396 29.092 29.460 0.047 0.000 1.115 268 W HN -0.256 nan 8.180 nan 0.000 0.686 269 V N 2.707 122.778 119.914 0.262 0.000 2.320 269 V HA 0.428 4.548 4.120 0.001 0.000 0.265 269 V C 1.033 177.334 176.094 0.345 0.000 1.048 269 V CA -0.629 61.898 62.300 0.378 0.000 0.865 269 V CB 0.192 32.244 31.823 0.381 0.000 1.043 269 V HN 0.131 nan 8.190 nan 0.000 0.474 270 G N 3.267 112.300 108.800 0.388 0.000 2.441 270 G HA2 0.374 4.335 3.960 0.001 0.000 0.243 270 G HA3 0.374 4.335 3.960 0.001 0.000 0.243 270 G C 1.122 176.206 174.900 0.305 0.000 1.281 270 G CA 0.195 45.521 45.100 0.378 0.000 0.854 270 G HN 0.856 nan 8.290 nan 0.000 0.560 271 G N 1.666 110.579 108.800 0.188 0.000 2.446 271 G HA2 -0.256 3.704 3.960 0.001 0.000 0.217 271 G HA3 -0.256 3.704 3.960 0.001 0.000 0.217 271 G C 1.657 176.553 174.900 -0.006 0.000 1.168 271 G CA 0.876 46.030 45.100 0.090 0.000 0.771 271 G HN 0.782 nan 8.290 nan 0.000 0.551 272 R N -0.803 119.648 120.500 -0.082 0.000 2.328 272 R HA 0.140 4.480 4.340 0.001 0.000 0.200 272 R C 0.269 176.258 176.300 -0.519 0.000 0.983 272 R CA 0.454 56.342 56.100 -0.354 0.000 1.062 272 R CB -0.298 29.712 30.300 -0.482 0.000 0.956 272 R HN 0.462 nan 8.270 nan 0.000 0.479 273 Y N 0.447 120.768 120.300 0.034 0.000 2.715 273 Y HA 0.194 4.745 4.550 0.001 0.000 0.255 273 Y C 1.325 177.375 175.900 0.250 0.000 1.139 273 Y CA -0.338 57.829 58.100 0.112 0.000 1.151 273 Y CB 1.231 39.626 38.460 -0.107 0.000 1.201 273 Y HN 0.198 nan 8.280 nan 0.000 0.556 274 S N -0.639 115.161 115.700 0.167 0.000 2.511 274 S HA -0.031 4.439 4.470 0.001 0.000 0.214 274 S C 1.655 176.197 174.600 -0.096 0.000 0.997 274 S CA 0.114 58.344 58.200 0.049 0.000 0.908 274 S CB -0.492 62.640 63.200 -0.113 0.000 0.803 274 S HN 0.449 nan 8.310 nan 0.000 0.504 275 L N -1.287 119.782 121.223 -0.257 0.000 2.261 275 L HA 0.267 4.608 4.340 0.001 0.000 0.216 275 L C 1.788 178.522 176.870 -0.227 0.000 1.114 275 L CA 0.992 55.612 54.840 -0.367 0.000 0.777 275 L CB -1.515 40.189 42.059 -0.592 0.000 0.910 275 L HN 0.371 nan 8.230 nan 0.000 0.440 276 W N 0.742 122.115 121.300 0.122 0.000 2.800 276 W HA 0.219 4.879 4.660 0.001 0.000 0.249 276 W C 1.835 178.504 176.519 0.250 0.000 1.294 276 W CA 0.324 57.757 57.345 0.146 0.000 1.402 276 W CB -0.667 28.858 29.460 0.107 0.000 1.126 276 W HN 0.363 nan 8.180 nan 0.000 0.652 277 S N 0.327 116.218 115.700 0.318 0.000 2.590 277 S HA 0.645 5.116 4.470 0.001 0.000 0.282 277 S C 1.681 176.328 174.600 0.079 0.000 1.136 277 S CA -0.095 58.228 58.200 0.204 0.000 1.030 277 S CB 0.542 63.738 63.200 -0.006 0.000 1.195 277 S HN 0.033 nan 8.310 nan 0.000 0.506 278 A N 0.368 123.158 122.820 -0.051 0.000 1.997 278 A HA -0.074 4.247 4.320 0.001 0.000 0.221 278 A C 2.082 179.531 177.584 -0.225 0.000 1.172 278 A CA 1.582 53.548 52.037 -0.118 0.000 0.645 278 A CB -1.211 17.736 19.000 -0.087 0.000 0.813 278 A HN 0.729 nan 8.150 nan 0.000 0.454 279 I N -0.097 120.250 120.570 -0.371 0.000 2.423 279 I HA -0.200 3.970 4.170 0.001 0.000 0.254 279 I C 2.344 178.340 176.117 -0.202 0.000 1.151 279 I CA 1.461 62.563 61.300 -0.330 0.000 1.421 279 I CB -1.683 36.048 38.000 -0.448 0.000 1.079 279 I HN 0.383 nan 8.210 nan 0.000 0.431 280 G N 0.363 109.065 108.800 -0.162 0.000 2.956 280 G HA2 -0.077 3.883 3.960 0.001 0.000 0.207 280 G HA3 -0.077 3.883 3.960 0.001 0.000 0.207 280 G C 1.584 176.235 174.900 -0.415 0.000 1.162 280 G CA -0.146 44.838 45.100 -0.192 0.000 0.796 280 G HN 0.266 nan 8.290 nan 0.000 0.527 281 L N 2.156 123.183 121.223 -0.326 0.000 2.021 281 L HA -0.189 4.151 4.340 0.001 0.000 0.215 281 L C 3.041 179.786 176.870 -0.208 0.000 1.074 281 L CA 2.714 57.373 54.840 -0.302 0.000 0.760 281 L CB -0.704 41.182 42.059 -0.289 0.000 0.889 281 L HN 0.323 nan 8.230 nan 0.000 0.433 282 S N -1.164 114.449 115.700 -0.145 0.000 2.399 282 S HA -0.170 4.301 4.470 0.001 0.000 0.231 282 S C 2.045 176.640 174.600 -0.008 0.000 1.022 282 S CA 1.407 59.558 58.200 -0.082 0.000 0.983 282 S CB -0.993 62.155 63.200 -0.087 0.000 0.803 282 S HN 0.536 nan 8.310 nan 0.000 0.480 283 I N 2.419 122.973 120.570 -0.027 0.000 2.142 283 I HA -0.144 4.027 4.170 0.001 0.000 0.240 283 I C 3.111 179.249 176.117 0.035 0.000 1.078 283 I CA 1.287 62.614 61.300 0.045 0.000 1.343 283 I CB -0.734 37.308 38.000 0.070 0.000 1.046 283 I HN 0.416 nan 8.210 nan 0.000 0.405 284 A N 0.736 123.450 122.820 -0.176 0.000 1.933 284 A HA -0.131 4.189 4.320 0.001 0.000 0.218 284 A C 2.302 179.926 177.584 0.066 0.000 1.175 284 A CA 1.372 53.362 52.037 -0.078 0.000 0.628 284 A CB -0.804 18.049 19.000 -0.245 0.000 0.814 284 A HN 0.390 nan 8.150 nan 0.000 0.444 285 L N -1.878 119.371 121.223 0.043 0.000 2.093 285 L HA -0.158 4.182 4.340 0.001 0.000 0.208 285 L C 2.630 179.572 176.870 0.119 0.000 1.085 285 L CA 1.580 56.465 54.840 0.076 0.000 0.755 285 L CB -0.496 41.589 42.059 0.044 0.000 0.904 285 L HN 0.557 nan 8.230 nan 0.000 0.435 286 H N -0.222 118.860 119.070 0.021 0.000 2.333 286 H HA -0.085 4.471 4.556 0.001 0.000 0.302 286 H C 1.787 177.163 175.328 0.080 0.000 1.075 286 H CA 1.883 57.953 56.048 0.037 0.000 1.348 286 H CB 0.229 30.014 29.762 0.038 0.000 1.393 286 H HN 0.166 nan 8.280 nan 0.000 0.509 287 V N -3.077 116.902 119.914 0.107 0.000 3.578 287 V HA 0.500 4.620 4.120 0.001 0.000 0.290 287 V C 0.854 177.090 176.094 0.237 0.000 1.376 287 V CA 0.390 62.773 62.300 0.138 0.000 1.083 287 V CB -0.239 31.693 31.823 0.181 0.000 0.911 287 V HN 0.670 nan 8.190 nan 0.000 0.433 288 G N 0.017 108.916 108.800 0.164 0.000 2.692 288 G HA2 -0.218 3.742 3.960 0.001 0.000 0.686 288 G HA3 -0.218 3.742 3.960 0.001 0.000 0.686 288 G C -0.408 174.611 174.900 0.198 0.000 1.243 288 G CA -0.039 45.151 45.100 0.150 0.000 0.782 288 G HN 0.405 nan 8.290 nan 0.000 0.625 289 F N 1.464 121.460 119.950 0.077 0.000 2.216 289 F HA -0.056 4.472 4.527 0.001 0.000 0.300 289 F C 2.586 178.476 175.800 0.150 0.000 1.085 289 F CA 2.515 60.598 58.000 0.137 0.000 1.326 289 F CB 0.109 39.173 39.000 0.107 0.000 1.027 289 F HN 0.662 nan 8.300 nan 0.000 0.497 290 D N -1.133 119.315 120.400 0.080 0.000 2.117 290 D HA -0.260 4.381 4.640 0.001 0.000 0.197 290 D C 1.835 178.077 176.300 -0.097 0.000 0.987 290 D CA 2.110 56.078 54.000 -0.053 0.000 0.829 290 D CB -1.326 39.404 40.800 -0.117 0.000 0.961 290 D HN 0.494 nan 8.370 nan 0.000 0.460 291 H N -1.359 117.710 119.070 -0.002 0.000 2.423 291 H HA 0.020 4.577 4.556 0.002 0.000 0.297 291 H C 1.733 177.028 175.328 -0.054 0.000 1.075 291 H CA 0.934 56.949 56.048 -0.055 0.000 1.342 291 H CB -0.173 29.560 29.762 -0.049 0.000 1.395 291 H HN 0.077 nan 8.280 nan 0.000 0.530 292 F N 1.983 121.885 119.950 -0.080 0.000 2.134 292 F HA -0.172 4.355 4.527 0.001 0.000 0.299 292 F C 2.099 177.759 175.800 -0.233 0.000 1.097 292 F CA 1.438 59.333 58.000 -0.174 0.000 1.264 292 F CB -0.077 38.779 39.000 -0.241 0.000 1.001 292 F HN 0.104 nan 8.300 nan 0.000 0.479 293 E N -0.376 119.611 120.200 -0.355 0.000 2.110 293 E HA -0.268 4.083 4.350 0.001 0.000 0.193 293 E C 2.150 178.640 176.600 -0.183 0.000 0.988 293 E CA 1.447 57.646 56.400 -0.335 0.000 0.804 293 E CB -0.215 29.336 29.700 -0.248 0.000 0.745 293 E HN 0.607 nan 8.360 nan 0.000 0.458 294 Q N 0.351 120.090 119.800 -0.102 0.000 2.084 294 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 294 Q C 2.302 178.271 176.000 -0.051 0.000 0.978 294 Q CA 0.901 56.699 55.803 -0.010 0.000 0.844 294 Q CB -0.128 28.626 28.738 0.027 0.000 0.898 294 Q HN 0.176 nan 8.270 nan 0.000 0.426 295 L N 0.626 121.771 121.223 -0.130 0.000 2.012 295 L HA -0.210 4.131 4.340 0.001 0.000 0.210 295 L C 1.925 178.752 176.870 -0.072 0.000 1.073 295 L CA 1.672 56.439 54.840 -0.123 0.000 0.748 295 L CB -0.337 41.619 42.059 -0.173 0.000 0.891 295 L HN 0.210 nan 8.230 nan 0.000 0.431 296 L N -1.430 119.677 121.223 -0.193 0.000 2.083 296 L HA -0.193 4.148 4.340 0.001 0.000 0.209 296 L C 2.702 179.510 176.870 -0.103 0.000 1.083 296 L CA 1.467 56.230 54.840 -0.130 0.000 0.752 296 L CB -0.803 41.123 42.059 -0.222 0.000 0.899 296 L HN 0.369 nan 8.230 nan 0.000 0.433 297 S N 0.023 115.674 115.700 -0.080 0.000 2.383 297 S HA -0.099 4.371 4.470 0.001 0.000 0.227 297 S C 2.040 176.536 174.600 -0.174 0.000 1.026 297 S CA 1.192 59.412 58.200 0.032 0.000 0.981 297 S CB -0.366 62.940 63.200 0.175 0.000 0.818 297 S HN 0.499 nan 8.310 nan 0.000 0.472 298 G N 0.886 109.271 108.800 -0.692 0.000 2.421 298 G HA2 -0.061 3.899 3.960 0.001 0.000 0.216 298 G HA3 -0.061 3.899 3.960 0.001 0.000 0.216 298 G C 1.695 176.338 174.900 -0.429 0.000 1.171 298 G CA 0.924 45.259 45.100 -1.275 0.000 0.775 298 G HN 0.684 nan 8.290 nan 0.000 0.543 299 A N 0.339 123.009 122.820 -0.250 0.000 1.902 299 A HA -0.126 4.194 4.320 0.001 0.000 0.217 299 A C 2.128 179.662 177.584 -0.084 0.000 1.181 299 A CA 2.156 54.050 52.037 -0.239 0.000 0.623 299 A CB -0.795 17.783 19.000 -0.704 0.000 0.818 299 A HN 0.519 nan 8.150 nan 0.000 0.443 300 H N -2.245 116.749 119.070 -0.126 0.000 2.353 300 H HA -0.199 4.358 4.556 0.001 0.000 0.300 300 H C 1.736 177.115 175.328 0.084 0.000 1.090 300 H CA 2.031 58.069 56.048 -0.018 0.000 1.327 300 H CB -0.463 29.299 29.762 0.000 0.000 1.383 300 H HN 0.688 nan 8.280 nan 0.000 0.508 301 W N 0.116 121.363 121.300 -0.088 0.000 2.335 301 W HA -0.271 4.390 4.660 0.001 0.000 0.311 301 W C 2.351 178.863 176.519 -0.010 0.000 1.213 301 W CA 1.972 59.295 57.345 -0.036 0.000 1.274 301 W CB -0.296 29.224 29.460 0.100 0.000 1.148 301 W HN 0.289 nan 8.180 nan 0.000 0.498 302 M N 0.922 120.729 119.600 0.344 0.000 2.229 302 M HA -0.158 4.322 4.480 0.001 0.000 0.264 302 M C 1.388 177.824 176.300 0.227 0.000 1.063 302 M CA 1.984 57.469 55.300 0.309 0.000 1.114 302 M CB -0.835 31.940 32.600 0.292 0.000 1.387 302 M HN -0.126 nan 8.290 nan 0.000 0.420 303 D N 0.081 120.594 120.400 0.189 0.000 2.104 303 D HA -0.223 4.418 4.640 0.001 0.000 0.194 303 D C 1.928 178.267 176.300 0.065 0.000 0.994 303 D CA 2.000 56.188 54.000 0.312 0.000 0.830 303 D CB -0.552 40.408 40.800 0.266 0.000 0.959 303 D HN 0.678 nan 8.370 nan 0.000 0.452 304 Q N -0.176 119.495 119.800 -0.215 0.000 2.084 304 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 304 Q C 2.042 177.809 176.000 -0.388 0.000 0.978 304 Q CA 1.728 57.307 55.803 -0.374 0.000 0.844 304 Q CB -0.762 27.686 28.738 -0.484 0.000 0.898 304 Q HN 0.441 nan 8.270 nan 0.000 0.426 305 H N -0.077 118.681 119.070 -0.519 0.000 2.319 305 H HA -0.187 4.370 4.556 0.001 0.000 0.299 305 H C 1.566 176.797 175.328 -0.162 0.000 1.092 305 H CA 2.003 57.799 56.048 -0.420 0.000 1.302 305 H CB -0.346 29.133 29.762 -0.471 0.000 1.373 305 H HN 0.346 nan 8.280 nan 0.000 0.497 306 F N 0.249 120.056 119.950 -0.239 0.000 2.134 306 F HA -0.113 4.415 4.527 0.002 0.000 0.299 306 F C 2.152 177.697 175.800 -0.424 0.000 1.097 306 F CA 1.244 59.082 58.000 -0.270 0.000 1.264 306 F CB -0.824 38.055 39.000 -0.202 0.000 1.001 306 F HN 0.329 nan 8.300 nan 0.000 0.479 307 L N 0.496 121.312 121.223 -0.679 0.000 2.056 307 L HA -0.107 4.234 4.340 0.001 0.000 0.207 307 L C 2.022 178.506 176.870 -0.644 0.000 1.078 307 L CA 1.913 56.181 54.840 -0.954 0.000 0.749 307 L CB -0.647 40.751 42.059 -1.102 0.000 0.901 307 L HN 0.041 nan 8.230 nan 0.000 0.433 308 K N -1.785 118.316 120.400 -0.499 0.000 2.354 308 K HA 0.172 4.492 4.320 0.001 0.000 0.194 308 K C 0.077 176.475 176.600 -0.338 0.000 1.038 308 K CA 0.105 56.163 56.287 -0.383 0.000 1.052 308 K CB 0.383 32.687 32.500 -0.327 0.000 0.861 308 K HN 0.207 nan 8.250 nan 0.000 0.535 309 T N 3.447 117.763 114.554 -0.396 0.000 2.806 309 T HA 0.240 4.591 4.350 0.001 0.000 0.290 309 T C -2.586 171.958 174.700 -0.260 0.000 0.966 309 T CA -1.661 60.232 62.100 -0.346 0.000 1.060 309 T CB 1.435 69.974 68.868 -0.547 0.000 0.927 309 T HN -0.134 nan 8.240 nan 0.000 0.485 310 P HA 0.108 nan 4.420 nan 0.000 0.265 310 P C 1.057 178.280 177.300 -0.127 0.000 1.187 310 P CA -0.122 62.890 63.100 -0.146 0.000 0.766 310 P CB 0.458 32.090 31.700 -0.114 0.000 0.820 311 L N 2.298 123.455 121.223 -0.111 0.000 2.081 311 L HA -0.220 4.120 4.340 0.001 0.000 0.212 311 L C 2.215 179.039 176.870 -0.076 0.000 1.080 311 L CA 1.675 56.465 54.840 -0.082 0.000 0.754 311 L CB -0.874 41.141 42.059 -0.073 0.000 0.893 311 L HN 0.546 nan 8.230 nan 0.000 0.433 312 E N 2.213 122.363 120.200 -0.083 0.000 2.409 312 E HA -0.216 4.135 4.350 0.001 0.000 0.198 312 E C 0.965 177.529 176.600 -0.062 0.000 1.024 312 E CA 1.076 57.426 56.400 -0.084 0.000 0.861 312 E CB -0.105 29.541 29.700 -0.089 0.000 0.788 312 E HN 0.687 nan 8.360 nan 0.000 0.521 313 K N 0.189 120.563 120.400 -0.043 0.000 2.706 313 K HA 0.240 4.560 4.320 0.001 0.000 0.203 313 K C 0.028 176.662 176.600 0.057 0.000 1.102 313 K CA -0.552 55.743 56.287 0.013 0.000 1.058 313 K CB 0.127 32.636 32.500 0.016 0.000 0.779 313 K HN -0.192 nan 8.250 nan 0.000 0.483 314 N N 1.553 120.266 118.700 0.021 0.000 2.485 314 N HA 0.224 4.964 4.740 0.001 0.000 0.243 314 N C 0.654 176.279 175.510 0.191 0.000 0.987 314 N CA 0.104 53.185 53.050 0.051 0.000 0.940 314 N CB 1.699 40.169 38.487 -0.028 0.000 1.122 314 N HN 0.304 nan 8.380 nan 0.000 0.509 315 A N 6.704 129.790 122.820 0.443 0.000 1.859 315 A HA -0.088 4.233 4.320 0.001 0.000 0.217 315 A C -0.571 177.053 177.584 0.068 0.000 1.198 315 A CA 1.463 53.617 52.037 0.195 0.000 0.629 315 A CB -1.315 17.765 19.000 0.132 0.000 0.830 315 A HN 0.638 nan 8.150 nan 0.000 0.446 316 P HA -0.073 nan 4.420 nan 0.000 0.218 316 P C 1.594 178.876 177.300 -0.030 0.000 1.149 316 P CA 1.413 64.485 63.100 -0.046 0.000 0.817 316 P CB -0.254 31.361 31.700 -0.142 0.000 0.785 317 V N 0.467 120.412 119.914 0.050 0.000 2.307 317 V HA -0.211 3.909 4.120 0.001 0.000 0.245 317 V C 2.812 178.877 176.094 -0.049 0.000 1.045 317 V CA 1.549 63.875 62.300 0.043 0.000 1.024 317 V CB -1.255 30.623 31.823 0.091 0.000 0.651 317 V HN 0.008 nan 8.190 nan 0.000 0.449 318 L N -0.705 120.462 121.223 -0.094 0.000 2.046 318 L HA -0.186 4.155 4.340 0.001 0.000 0.208 318 L C 2.447 179.215 176.870 -0.170 0.000 1.077 318 L CA 1.494 56.205 54.840 -0.214 0.000 0.747 318 L CB -0.589 41.227 42.059 -0.405 0.000 0.896 318 L HN 0.302 nan 8.230 nan 0.000 0.432 319 L N -0.335 120.822 121.223 -0.110 0.000 2.042 319 L HA -0.217 4.123 4.340 0.001 0.000 0.210 319 L C 2.905 179.758 176.870 -0.028 0.000 1.076 319 L CA 1.218 56.030 54.840 -0.046 0.000 0.749 319 L CB -0.767 41.245 42.059 -0.079 0.000 0.893 319 L HN 0.260 nan 8.230 nan 0.000 0.432 320 A N 0.157 122.940 122.820 -0.060 0.000 1.902 320 A HA -0.158 4.162 4.320 0.001 0.000 0.217 320 A C 2.252 179.792 177.584 -0.074 0.000 1.181 320 A CA 1.391 53.380 52.037 -0.079 0.000 0.623 320 A CB -0.659 18.283 19.000 -0.096 0.000 0.818 320 A HN 0.348 nan 8.150 nan 0.000 0.443 321 L N -0.722 120.457 121.223 -0.073 0.000 2.046 321 L HA -0.179 4.162 4.340 0.001 0.000 0.208 321 L C 2.564 179.433 176.870 -0.001 0.000 1.077 321 L CA 1.081 55.884 54.840 -0.061 0.000 0.747 321 L CB -0.586 41.413 42.059 -0.100 0.000 0.896 321 L HN 0.366 nan 8.230 nan 0.000 0.432 322 L N -0.447 120.781 121.223 0.008 0.000 2.042 322 L HA -0.156 4.185 4.340 0.001 0.000 0.210 322 L C 2.694 179.679 176.870 0.191 0.000 1.076 322 L CA 1.436 56.324 54.840 0.080 0.000 0.749 322 L CB -1.209 40.956 42.059 0.178 0.000 0.893 322 L HN 0.316 nan 8.230 nan 0.000 0.432 323 G N 0.345 109.271 108.800 0.210 0.000 2.446 323 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 323 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 323 G C 1.526 176.594 174.900 0.281 0.000 1.168 323 G CA 0.573 45.835 45.100 0.270 0.000 0.771 323 G HN 0.165 nan 8.290 nan 0.000 0.551 324 I N -0.064 120.609 120.570 0.172 0.000 2.208 324 I HA -0.154 4.016 4.170 0.001 0.000 0.245 324 I C 2.409 178.722 176.117 0.326 0.000 1.097 324 I CA 0.829 62.258 61.300 0.215 0.000 1.363 324 I CB -1.103 36.928 38.000 0.051 0.000 1.051 324 I HN 0.492 nan 8.210 nan 0.000 0.413 325 W N 1.270 122.589 121.300 0.030 0.000 2.335 325 W HA -0.306 4.354 4.660 -0.000 0.000 0.311 325 W C 2.508 179.093 176.519 0.111 0.000 1.213 325 W CA 1.407 58.744 57.345 -0.014 0.000 1.274 325 W CB -0.420 28.920 29.460 -0.200 0.000 1.148 325 W HN 0.095 nan 8.180 nan 0.000 0.498 326 Y N 0.421 120.928 120.300 0.344 0.000 2.263 326 Y HA -0.131 4.421 4.550 0.004 0.000 0.292 326 Y C 2.473 178.498 175.900 0.209 0.000 1.130 326 Y CA 1.409 59.642 58.100 0.223 0.000 1.179 326 Y CB -1.133 37.445 38.460 0.197 0.000 0.998 326 Y HN -0.101 nan 8.280 nan 0.000 0.532 327 I N -0.100 120.701 120.570 0.386 0.000 2.193 327 I HA -0.272 3.898 4.170 0.001 0.000 0.240 327 I C 1.323 177.593 176.117 0.256 0.000 1.084 327 I CA 1.731 63.226 61.300 0.326 0.000 1.365 327 I CB -0.314 37.940 38.000 0.422 0.000 1.064 327 I HN 0.164 nan 8.210 nan 0.000 0.410 328 N N -1.123 117.752 118.700 0.292 0.000 2.373 328 N HA 0.018 4.759 4.740 0.001 0.000 0.181 328 N C 1.383 176.981 175.510 0.146 0.000 1.082 328 N CA 0.331 53.557 53.050 0.294 0.000 0.885 328 N CB 0.320 39.079 38.487 0.453 0.000 0.977 328 N HN 0.305 nan 8.380 nan 0.000 0.462 329 C N -1.314 117.932 119.300 -0.090 0.000 2.406 329 C HA 0.210 4.671 4.460 0.001 0.000 0.343 329 C C 1.775 176.249 174.990 -0.860 0.000 1.397 329 C CA -0.170 58.469 59.018 -0.630 0.000 2.069 329 C CB -0.780 26.372 27.740 -0.980 0.000 2.374 329 C HN 0.421 nan 8.230 nan 0.000 0.545 330 Y N 1.190 121.221 120.300 -0.447 0.000 2.517 330 Y HA 0.258 4.810 4.550 0.003 0.000 0.281 330 Y C 2.115 178.004 175.900 -0.017 0.000 1.125 330 Y CA 1.155 59.164 58.100 -0.151 0.000 1.283 330 Y CB -0.200 38.279 38.460 0.032 0.000 1.042 330 Y HN 0.437 nan 8.280 nan 0.000 0.547 331 G N -0.207 108.677 108.800 0.139 0.000 2.147 331 G HA2 -0.302 3.659 3.960 0.001 0.000 0.244 331 G HA3 -0.302 3.659 3.960 0.001 0.000 0.244 331 G C -0.156 174.827 174.900 0.139 0.000 1.005 331 G CA -0.036 45.137 45.100 0.121 0.000 0.713 331 G HN 0.294 nan 8.290 nan 0.000 0.515 332 C N 0.778 120.189 119.300 0.186 0.000 2.627 332 C HA 0.312 4.772 4.460 0.001 0.000 0.404 332 C C 1.850 176.930 174.990 0.150 0.000 1.340 332 C CA -0.037 59.076 59.018 0.158 0.000 1.758 332 C CB 0.230 28.071 27.740 0.167 0.000 2.501 332 C HN 0.624 nan 8.230 nan 0.000 0.588 333 E N 0.764 121.029 120.200 0.109 0.000 2.208 333 E HA -0.080 4.270 4.350 0.001 0.000 0.193 333 E C 1.150 177.830 176.600 0.132 0.000 0.988 333 E CA 1.008 57.462 56.400 0.089 0.000 0.828 333 E CB 0.236 29.960 29.700 0.039 0.000 0.763 333 E HN 0.898 nan 8.360 nan 0.000 0.478 334 T N -2.146 112.517 114.554 0.183 0.000 2.930 334 T HA 0.438 4.789 4.350 0.001 0.000 0.290 334 T C -1.080 173.822 174.700 0.337 0.000 1.052 334 T CA -0.921 61.350 62.100 0.285 0.000 1.017 334 T CB 2.172 71.262 68.868 0.371 0.000 1.137 334 T HN 0.045 nan 8.240 nan 0.000 0.511 335 H N 0.023 119.230 119.070 0.230 0.000 2.840 335 H HA 0.663 5.221 4.556 0.003 0.000 0.340 335 H C -0.854 174.407 175.328 -0.112 0.000 1.004 335 H CA -0.194 55.910 56.048 0.095 0.000 1.288 335 H CB 1.268 31.105 29.762 0.124 0.000 1.607 335 H HN 1.069 nan 8.280 nan 0.000 0.522 336 A N 4.769 127.175 122.820 -0.690 0.000 2.290 336 A HA 0.544 4.864 4.320 0.001 0.000 0.310 336 A C -1.362 175.829 177.584 -0.656 0.000 1.202 336 A CA -0.638 50.822 52.037 -0.962 0.000 0.837 336 A CB 0.438 18.707 19.000 -1.219 0.000 1.139 336 A HN 0.510 nan 8.150 nan 0.000 0.509 337 L N 3.029 123.995 121.223 -0.428 0.000 2.280 337 L HA 0.468 4.809 4.340 0.001 0.000 0.287 337 L C -0.481 176.317 176.870 -0.120 0.000 1.023 337 L CA 0.012 54.763 54.840 -0.149 0.000 0.819 337 L CB 0.878 42.959 42.059 0.035 0.000 1.212 337 L HN 0.629 nan 8.230 nan 0.000 0.420 338 L N 6.693 127.848 121.223 -0.114 0.000 2.457 338 L HA 0.386 4.727 4.340 0.001 0.000 0.252 338 L C -2.276 174.671 176.870 0.128 0.000 1.132 338 L CA -1.442 53.339 54.840 -0.099 0.000 0.938 338 L CB 1.419 43.215 42.059 -0.438 0.000 1.246 338 L HN 0.378 nan 8.230 nan 0.000 0.476 339 P HA 0.091 nan 4.420 nan 0.000 0.287 339 P C -0.874 176.593 177.300 0.277 0.000 1.281 339 P CA -0.230 63.019 63.100 0.247 0.000 0.781 339 P CB 0.641 32.409 31.700 0.113 0.000 0.903 340 Y N 2.107 122.522 120.300 0.191 0.000 2.735 340 Y HA 0.310 4.856 4.550 -0.006 0.000 0.354 340 Y C 0.235 176.207 175.900 0.120 0.000 1.288 340 Y CA 0.254 58.459 58.100 0.175 0.000 1.836 340 Y CB -0.345 38.279 38.460 0.273 0.000 1.920 340 Y HN 0.382 nan 8.280 nan 0.000 0.438 341 D N -0.518 119.977 120.400 0.158 0.000 2.484 341 D HA 0.079 4.719 4.640 0.001 0.000 0.206 341 D C 0.555 176.926 176.300 0.117 0.000 1.322 341 D CA -0.245 53.851 54.000 0.160 0.000 0.913 341 D CB 1.021 41.952 40.800 0.218 0.000 1.559 341 D HN 0.046 nan 8.370 nan 0.000 0.565 342 Q N 2.139 121.958 119.800 0.030 0.000 2.124 342 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 342 Q C 0.896 176.943 176.000 0.078 0.000 0.977 342 Q CA 1.714 57.498 55.803 -0.031 0.000 0.850 342 Q CB -0.137 28.488 28.738 -0.189 0.000 0.901 342 Q HN 0.772 nan 8.270 nan 0.000 0.429 343 Y N -0.947 119.440 120.300 0.145 0.000 2.274 343 Y HA -0.139 4.413 4.550 0.003 0.000 0.290 343 Y C 1.501 177.533 175.900 0.220 0.000 1.145 343 Y CA 0.616 58.829 58.100 0.188 0.000 1.203 343 Y CB 0.019 38.569 38.460 0.151 0.000 0.984 343 Y HN 0.125 nan 8.280 nan 0.000 0.533 344 M N 0.803 120.598 119.600 0.325 0.000 2.654 344 M HA -0.063 4.418 4.480 0.001 0.000 0.217 344 M C 1.522 177.957 176.300 0.225 0.000 1.183 344 M CA 0.164 55.600 55.300 0.226 0.000 0.991 344 M CB -0.179 32.493 32.600 0.120 0.000 1.749 344 M HN 0.418 nan 8.290 nan 0.000 0.475 345 H N -0.439 118.711 119.070 0.134 0.000 2.518 345 H HA -0.004 4.552 4.556 0.001 0.000 0.289 345 H C 1.129 176.523 175.328 0.110 0.000 1.051 345 H CA 0.904 57.014 56.048 0.103 0.000 1.280 345 H CB -0.055 29.743 29.762 0.059 0.000 1.380 345 H HN 0.315 nan 8.280 nan 0.000 0.566 346 R N -0.549 119.759 120.500 -0.320 0.000 2.432 346 R HA 0.059 4.399 4.340 0.001 0.000 0.260 346 R C 1.197 177.486 176.300 -0.019 0.000 0.935 346 R CA -0.334 55.627 56.100 -0.231 0.000 1.080 346 R CB -0.487 29.576 30.300 -0.394 0.000 1.155 346 R HN 0.244 nan 8.270 nan 0.000 0.531 347 F N 1.902 121.822 119.950 -0.050 0.000 2.102 347 F HA -0.189 4.338 4.527 0.001 0.000 0.298 347 F C 2.233 178.106 175.800 0.121 0.000 1.105 347 F CA 1.776 59.801 58.000 0.042 0.000 1.239 347 F CB -0.020 39.036 39.000 0.095 0.000 0.991 347 F HN 0.056 nan 8.300 nan 0.000 0.474 348 A N 0.213 123.160 122.820 0.213 0.000 1.902 348 A HA -0.083 4.238 4.320 0.001 0.000 0.217 348 A C 2.387 179.988 177.584 0.028 0.000 1.181 348 A CA 1.789 53.890 52.037 0.108 0.000 0.623 348 A CB -1.575 17.488 19.000 0.105 0.000 0.818 348 A HN 0.478 nan 8.150 nan 0.000 0.443 349 A N -1.538 121.288 122.820 0.009 0.000 1.933 349 A HA -0.140 4.180 4.320 0.001 0.000 0.218 349 A C 2.133 179.650 177.584 -0.112 0.000 1.175 349 A CA 1.731 53.745 52.037 -0.038 0.000 0.628 349 A CB -0.820 18.154 19.000 -0.042 0.000 0.814 349 A HN 0.750 nan 8.150 nan 0.000 0.444 350 Y N -0.782 119.340 120.300 -0.297 0.000 2.145 350 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 350 Y C 1.794 177.348 175.900 -0.575 0.000 1.145 350 Y CA 1.914 59.720 58.100 -0.490 0.000 1.148 350 Y CB -0.421 37.634 38.460 -0.676 0.000 0.981 350 Y HN 0.285 nan 8.280 nan 0.000 0.507 351 F N 0.277 120.025 119.950 -0.337 0.000 2.661 351 F HA -0.102 4.425 4.527 0.000 0.000 0.298 351 F C 2.272 177.913 175.800 -0.264 0.000 1.137 351 F CA 0.665 58.437 58.000 -0.379 0.000 1.454 351 F CB -0.191 38.570 39.000 -0.398 0.000 1.103 351 F HN 0.129 nan 8.300 nan 0.000 0.577 352 Q N 0.057 119.805 119.800 -0.087 0.000 2.061 352 Q HA -0.304 4.037 4.340 0.001 0.000 0.204 352 Q C 2.216 178.133 176.000 -0.139 0.000 0.984 352 Q CA 1.929 57.691 55.803 -0.067 0.000 0.846 352 Q CB -0.293 28.416 28.738 -0.049 0.000 0.902 352 Q HN 0.518 nan 8.270 nan 0.000 0.421 353 Q N -0.323 119.314 119.800 -0.271 0.000 2.016 353 Q HA -0.131 4.210 4.340 0.001 0.000 0.200 353 Q C 2.107 177.898 176.000 -0.348 0.000 0.978 353 Q CA 1.421 57.038 55.803 -0.311 0.000 0.833 353 Q CB -0.286 28.219 28.738 -0.388 0.000 0.895 353 Q HN 0.434 nan 8.270 nan 0.000 0.427 354 G N 0.792 109.274 108.800 -0.530 0.000 2.476 354 G HA2 -0.314 3.646 3.960 0.001 0.000 0.218 354 G HA3 -0.314 3.646 3.960 0.001 0.000 0.218 354 G C 1.219 176.050 174.900 -0.115 0.000 1.164 354 G CA 1.196 46.025 45.100 -0.453 0.000 0.768 354 G HN 0.401 nan 8.290 nan 0.000 0.560 355 D N -0.012 120.396 120.400 0.013 0.000 2.146 355 D HA 0.045 4.686 4.640 0.001 0.000 0.209 355 D C 2.765 179.088 176.300 0.038 0.000 0.973 355 D CA 0.592 54.636 54.000 0.073 0.000 0.860 355 D CB -0.116 40.746 40.800 0.104 0.000 1.015 355 D HN 0.279 nan 8.370 nan 0.000 0.465 356 M N 0.294 119.897 119.600 0.005 0.000 2.175 356 M HA -0.061 4.419 4.480 0.001 0.000 0.264 356 M C 2.136 178.426 176.300 -0.016 0.000 1.063 356 M CA 1.040 56.342 55.300 0.003 0.000 1.119 356 M CB -0.071 32.527 32.600 -0.004 0.000 1.377 356 M HN -0.007 nan 8.290 nan 0.000 0.415 357 E N -0.279 119.890 120.200 -0.052 0.000 2.285 357 E HA -0.088 4.263 4.350 0.001 0.000 0.194 357 E C 1.766 178.348 176.600 -0.030 0.000 0.997 357 E CA 0.774 57.143 56.400 -0.051 0.000 0.845 357 E CB 0.300 29.948 29.700 -0.088 0.000 0.782 357 E HN 0.353 nan 8.360 nan 0.000 0.491 358 S N 0.843 116.528 115.700 -0.024 0.000 2.345 358 S HA -0.028 4.443 4.470 0.001 0.000 0.219 358 S C 1.328 175.935 174.600 0.011 0.000 1.031 358 S CA 0.966 59.160 58.200 -0.011 0.000 0.984 358 S CB -0.007 63.204 63.200 0.019 0.000 0.874 358 S HN 0.275 nan 8.310 nan 0.000 0.451 359 N N 0.552 119.289 118.700 0.062 0.000 2.187 359 N HA 0.181 4.921 4.740 0.001 0.000 0.212 359 N C 0.415 175.953 175.510 0.046 0.000 1.152 359 N CA 0.028 53.151 53.050 0.123 0.000 0.872 359 N CB 0.472 39.139 38.487 0.301 0.000 1.025 359 N HN 0.292 nan 8.380 nan 0.000 0.514 360 G N 1.117 109.930 108.800 0.020 0.000 3.008 360 G HA2 0.139 4.099 3.960 0.001 0.000 0.272 360 G HA3 0.139 4.099 3.960 0.001 0.000 0.272 360 G C 0.190 175.106 174.900 0.025 0.000 0.764 360 G CA 0.028 45.123 45.100 -0.007 0.000 2.029 360 G HN -0.128 nan 8.290 nan 0.000 0.587 361 K N 0.382 120.800 120.400 0.031 0.000 2.480 361 K HA 0.341 4.661 4.320 0.001 0.000 0.258 361 K C -0.488 176.202 176.600 0.149 0.000 0.990 361 K CA -0.964 55.394 56.287 0.117 0.000 0.857 361 K CB 2.015 34.575 32.500 0.101 0.000 1.384 361 K HN 0.447 nan 8.250 nan 0.000 0.446 362 Y N -1.430 118.848 120.300 -0.036 0.000 2.729 362 Y HA 0.406 4.957 4.550 0.001 0.000 0.266 362 Y C -0.237 175.638 175.900 -0.041 0.000 1.064 362 Y CA -0.569 57.485 58.100 -0.077 0.000 1.251 362 Y CB 0.823 39.231 38.460 -0.085 0.000 1.379 362 Y HN 0.150 nan 8.280 nan 0.000 0.569 363 I N 3.319 123.690 120.570 -0.331 0.000 2.377 363 I HA 0.288 4.459 4.170 0.001 0.000 0.293 363 I C 0.593 176.687 176.117 -0.039 0.000 0.987 363 I CA -0.675 60.449 61.300 -0.292 0.000 1.185 363 I CB 1.505 39.303 38.000 -0.337 0.000 1.341 363 I HN 0.327 nan 8.210 nan 0.000 0.455 364 T N 1.898 116.447 114.554 -0.008 0.000 2.824 364 T HA 0.261 4.611 4.350 0.001 0.000 0.277 364 T C 1.174 175.935 174.700 0.102 0.000 0.975 364 T CA -0.558 61.592 62.100 0.083 0.000 0.966 364 T CB 1.458 70.363 68.868 0.063 0.000 1.054 364 T HN 0.645 nan 8.240 nan 0.000 0.533 365 K N 0.291 120.736 120.400 0.075 0.000 2.173 365 K HA -0.170 4.150 4.320 0.001 0.000 0.207 365 K C 2.293 178.814 176.600 -0.132 0.000 1.046 365 K CA 1.911 58.094 56.287 -0.174 0.000 0.929 365 K CB -0.547 31.747 32.500 -0.343 0.000 0.720 365 K HN 0.718 nan 8.250 nan 0.000 0.453 366 S N -1.611 114.052 115.700 -0.061 0.000 2.522 366 S HA 0.094 4.564 4.470 0.001 0.000 0.227 366 S C 1.426 176.008 174.600 -0.031 0.000 0.986 366 S CA 0.656 58.827 58.200 -0.047 0.000 0.929 366 S CB 0.204 63.386 63.200 -0.030 0.000 0.769 366 S HN 0.582 nan 8.310 nan 0.000 0.529 367 G N 0.599 109.386 108.800 -0.022 0.000 2.194 367 G HA2 -0.093 3.868 3.960 0.001 0.000 0.236 367 G HA3 -0.093 3.868 3.960 0.001 0.000 0.236 367 G C 0.281 175.145 174.900 -0.061 0.000 0.987 367 G CA -0.053 45.025 45.100 -0.036 0.000 0.635 367 G HN 1.277 nan 8.290 nan 0.000 0.520 368 A N 0.357 123.149 122.820 -0.046 0.000 2.386 368 A HA 0.669 4.989 4.320 0.001 0.000 0.248 368 A C 0.820 178.353 177.584 -0.085 0.000 1.082 368 A CA 0.291 52.299 52.037 -0.048 0.000 0.789 368 A CB 0.337 19.326 19.000 -0.018 0.000 1.025 368 A HN 0.597 nan 8.150 nan 0.000 0.490 369 R N 1.227 121.676 120.500 -0.085 0.000 2.390 369 R HA 0.353 4.694 4.340 0.001 0.000 0.291 369 R C 0.063 176.316 176.300 -0.080 0.000 1.070 369 R CA -0.208 55.831 56.100 -0.101 0.000 1.014 369 R CB 0.459 30.750 30.300 -0.015 0.000 1.007 369 R HN 0.760 nan 8.270 nan 0.000 0.466 370 V N 1.630 121.462 119.914 -0.137 0.000 2.763 370 V HA 0.030 4.150 4.120 0.001 0.000 0.306 370 V C 0.274 176.227 176.094 -0.234 0.000 1.059 370 V CA -0.118 61.993 62.300 -0.315 0.000 1.138 370 V CB 0.988 32.427 31.823 -0.639 0.000 0.940 370 V HN 0.918 nan 8.190 nan 0.000 0.489 371 D N 1.680 121.963 120.400 -0.195 0.000 2.772 371 D HA 0.252 4.892 4.640 0.001 0.000 0.272 371 D C -0.045 176.268 176.300 0.022 0.000 1.314 371 D CA 0.007 53.981 54.000 -0.044 0.000 0.835 371 D CB -0.531 40.294 40.800 0.043 0.000 1.080 371 D HN 1.054 nan 8.370 nan 0.000 0.482 372 H N -3.673 115.384 119.070 -0.022 0.000 2.990 372 H HA 0.503 5.060 4.556 0.001 0.000 0.336 372 H C -0.672 174.584 175.328 -0.120 0.000 1.306 372 H CA -1.045 54.981 56.048 -0.037 0.000 1.118 372 H CB 0.469 30.201 29.762 -0.050 0.000 1.856 372 H HN -0.291 nan 8.280 nan 0.000 0.538 373 Q N 0.743 120.562 119.800 0.032 0.000 2.394 373 Q HA 0.291 4.631 4.340 0.001 0.000 0.248 373 Q C 0.298 176.013 176.000 -0.474 0.000 0.992 373 Q CA 0.624 56.338 55.803 -0.148 0.000 0.888 373 Q CB 1.654 30.361 28.738 -0.051 0.000 1.257 373 Q HN 0.981 nan 8.270 nan 0.000 0.462 374 T N -2.514 111.620 114.554 -0.701 0.000 2.628 374 T HA 0.535 4.886 4.350 0.001 0.000 0.223 374 T C 0.590 174.628 174.700 -1.103 0.000 0.959 374 T CA -0.228 60.992 62.100 -1.465 0.000 1.113 374 T CB -0.364 67.988 68.868 -0.861 0.000 2.140 374 T HN 0.578 nan 8.240 nan 0.000 0.516 375 G N 3.081 111.485 108.800 -0.659 0.000 2.414 375 G HA2 0.469 4.430 3.960 0.001 0.000 0.236 375 G HA3 0.469 4.430 3.960 0.001 0.000 0.236 375 G C -2.237 172.651 174.900 -0.020 0.000 1.293 375 G CA -0.709 44.324 45.100 -0.112 0.000 0.869 375 G HN 0.686 nan 8.290 nan 0.000 0.556 376 P HA 0.336 nan 4.420 nan 0.000 0.278 376 P C -0.152 177.222 177.300 0.123 0.000 1.266 376 P CA -0.698 62.481 63.100 0.132 0.000 0.807 376 P CB 1.370 33.203 31.700 0.221 0.000 1.094 377 I N 0.658 121.304 120.570 0.127 0.000 2.452 377 I HA 0.093 4.263 4.170 0.001 0.000 0.287 377 I C 0.341 176.615 176.117 0.262 0.000 1.079 377 I CA -0.324 61.057 61.300 0.136 0.000 1.387 377 I CB 0.598 38.640 38.000 0.071 0.000 1.404 377 I HN -0.026 nan 8.210 nan 0.000 0.522 378 V N 7.521 127.573 119.914 0.230 0.000 2.472 378 V HA 0.492 4.613 4.120 0.001 0.000 0.290 378 V C -0.340 175.933 176.094 0.299 0.000 1.037 378 V CA -0.295 62.154 62.300 0.248 0.000 0.908 378 V CB 1.266 33.185 31.823 0.159 0.000 0.985 378 V HN 0.818 nan 8.190 nan 0.000 0.454 379 W N 2.739 124.030 121.300 -0.016 0.000 2.959 379 W HA 0.847 5.504 4.660 -0.005 0.000 0.358 379 W C -0.322 176.154 176.519 -0.071 0.000 1.228 379 W CA -0.694 56.611 57.345 -0.067 0.000 1.183 379 W CB 1.285 30.666 29.460 -0.132 0.000 1.467 379 W HN 1.029 nan 8.180 nan 0.000 0.578 380 G N 0.738 109.514 108.800 -0.040 0.000 2.347 380 G HA2 0.362 4.323 3.960 0.001 0.000 0.303 380 G HA3 0.362 4.323 3.960 0.001 0.000 0.303 380 G C -2.032 172.930 174.900 0.104 0.000 1.481 380 G CA -0.872 44.105 45.100 -0.204 0.000 0.914 380 G HN 0.505 nan 8.290 nan 0.000 0.638 381 E N -0.024 120.333 120.200 0.261 0.000 2.393 381 E HA 0.576 4.927 4.350 0.001 0.000 0.273 381 E C -2.557 174.138 176.600 0.160 0.000 0.918 381 E CA -1.490 55.071 56.400 0.267 0.000 0.773 381 E CB 2.862 32.803 29.700 0.402 0.000 1.275 381 E HN 0.361 nan 8.360 nan 0.000 0.451 382 P HA 0.104 nan 4.420 nan 0.000 0.269 382 P C 0.039 177.208 177.300 -0.218 0.000 1.209 382 P CA -0.146 62.942 63.100 -0.020 0.000 0.776 382 P CB 0.454 32.168 31.700 0.024 0.000 0.876 383 G N 0.649 109.108 108.800 -0.567 0.000 2.444 383 G HA2 0.330 4.290 3.960 0.001 0.000 0.268 383 G HA3 0.330 4.290 3.960 0.001 0.000 0.268 383 G C 1.010 175.483 174.900 -0.711 0.000 1.203 383 G CA -0.313 44.068 45.100 -1.198 0.000 0.835 383 G HN 0.540 nan 8.290 nan 0.000 0.543 384 T N -0.988 113.322 114.554 -0.406 0.000 3.129 384 T HA -0.013 4.338 4.350 0.001 0.000 0.251 384 T C 1.621 176.174 174.700 -0.243 0.000 1.117 384 T CA 0.266 62.171 62.100 -0.325 0.000 1.034 384 T CB -0.148 68.703 68.868 -0.028 0.000 0.968 384 T HN 0.490 nan 8.240 nan 0.000 0.526 385 N N 2.139 120.708 118.700 -0.218 0.000 2.061 385 N HA -0.120 4.621 4.740 0.001 0.000 0.193 385 N C 2.203 177.568 175.510 -0.242 0.000 1.030 385 N CA 1.670 54.632 53.050 -0.146 0.000 0.856 385 N CB -0.673 37.755 38.487 -0.099 0.000 1.023 385 N HN 0.626 nan 8.380 nan 0.000 0.424 386 G N 1.324 109.878 108.800 -0.410 0.000 2.450 386 G HA2 -0.272 3.688 3.960 0.001 0.000 0.220 386 G HA3 -0.272 3.688 3.960 0.001 0.000 0.220 386 G C 1.445 175.616 174.900 -1.215 0.000 1.130 386 G CA 0.555 45.152 45.100 -0.839 0.000 0.760 386 G HN 0.426 nan 8.290 nan 0.000 0.557 387 Q N -0.493 118.518 119.800 -1.315 0.000 2.181 387 Q HA -0.109 4.232 4.340 0.001 0.000 0.205 387 Q C 1.683 177.286 176.000 -0.663 0.000 0.980 387 Q CA 1.173 56.251 55.803 -1.209 0.000 0.862 387 Q CB -0.125 28.129 28.738 -0.806 0.000 0.905 387 Q HN 0.651 nan 8.270 nan 0.000 0.429 388 H N -2.043 116.809 119.070 -0.364 0.000 2.520 388 H HA 0.358 4.918 4.556 0.005 0.000 0.284 388 H C 0.835 176.084 175.328 -0.132 0.000 1.037 388 H CA 0.482 56.421 56.048 -0.182 0.000 1.168 388 H CB 0.762 30.440 29.762 -0.140 0.000 1.497 388 H HN 0.258 nan 8.280 nan 0.000 0.547 389 A N 0.648 123.396 122.820 -0.119 0.000 2.042 389 A HA 0.124 4.445 4.320 0.001 0.000 0.204 389 A C 1.154 178.806 177.584 0.113 0.000 1.712 389 A CA 0.063 52.104 52.037 0.007 0.000 0.890 389 A CB -0.225 18.821 19.000 0.077 0.000 1.176 389 A HN 0.227 nan 8.150 nan 0.000 0.573 390 F N -3.757 116.337 119.950 0.240 0.000 2.746 390 F HA 0.466 5.003 4.527 0.015 0.000 0.320 390 F C 1.181 177.219 175.800 0.396 0.000 1.097 390 F CA -0.683 57.493 58.000 0.294 0.000 1.195 390 F CB -0.062 39.143 39.000 0.342 0.000 1.056 390 F HN 0.079 nan 8.300 nan 0.000 0.562 391 Y N 1.833 122.127 120.300 -0.011 0.000 2.421 391 Y HA -0.118 4.432 4.550 0.001 0.000 0.292 391 Y C 2.644 178.715 175.900 0.285 0.000 1.136 391 Y CA 1.128 59.331 58.100 0.171 0.000 1.255 391 Y CB -0.919 37.625 38.460 0.139 0.000 0.991 391 Y HN 0.319 nan 8.280 nan 0.000 0.552 392 Q N 0.750 120.760 119.800 0.349 0.000 2.133 392 Q HA -0.228 4.112 4.340 0.001 0.000 0.208 392 Q C 2.174 178.307 176.000 0.222 0.000 0.991 392 Q CA 2.084 58.036 55.803 0.248 0.000 0.867 392 Q CB -0.761 28.068 28.738 0.151 0.000 0.911 392 Q HN 0.618 nan 8.270 nan 0.000 0.417 393 L N -0.765 120.597 121.223 0.232 0.000 2.109 393 L HA 0.010 4.351 4.340 0.001 0.000 0.207 393 L C 2.108 179.073 176.870 0.158 0.000 1.086 393 L CA 0.859 55.801 54.840 0.170 0.000 0.760 393 L CB -0.130 42.025 42.059 0.161 0.000 0.910 393 L HN 0.345 nan 8.230 nan 0.000 0.437 394 I N -0.800 119.886 120.570 0.194 0.000 2.286 394 I HA -0.305 3.866 4.170 0.001 0.000 0.248 394 I C 2.327 178.432 176.117 -0.020 0.000 1.115 394 I CA 1.070 62.404 61.300 0.055 0.000 1.392 394 I CB -0.673 37.286 38.000 -0.067 0.000 1.065 394 I HN 0.371 nan 8.210 nan 0.000 0.418 395 H N 0.375 119.522 119.070 0.129 0.000 2.415 395 H HA 0.065 4.636 4.556 0.025 0.000 0.297 395 H C 1.232 176.575 175.328 0.025 0.000 1.048 395 H CA 1.077 57.210 56.048 0.142 0.000 1.365 395 H CB 0.370 30.303 29.762 0.285 0.000 1.421 395 H HN 0.472 nan 8.280 nan 0.000 0.533 396 Q N -0.165 119.689 119.800 0.090 0.000 2.064 396 Q HA 0.209 4.549 4.340 0.001 0.000 0.213 396 Q C 0.753 176.748 176.000 -0.008 0.000 0.779 396 Q CA -0.269 55.511 55.803 -0.038 0.000 1.032 396 Q CB 1.977 30.614 28.738 -0.169 0.000 1.203 396 Q HN 0.211 nan 8.270 nan 0.000 0.457 397 G N 0.498 109.316 108.800 0.030 0.000 2.531 397 G HA2 0.175 4.135 3.960 0.001 0.000 0.253 397 G HA3 0.175 4.135 3.960 0.001 0.000 0.253 397 G C 0.651 175.561 174.900 0.015 0.000 1.439 397 G CA 0.274 45.389 45.100 0.025 0.000 1.056 397 G HN 0.171 nan 8.290 nan 0.000 0.555 398 T N -2.678 111.884 114.554 0.014 0.000 3.182 398 T HA 0.421 4.772 4.350 0.001 0.000 0.277 398 T C 0.206 174.918 174.700 0.019 0.000 1.013 398 T CA -0.280 61.828 62.100 0.013 0.000 0.900 398 T CB 0.215 69.087 68.868 0.008 0.000 1.098 398 T HN 0.176 nan 8.240 nan 0.000 0.543 399 K N 1.610 122.023 120.400 0.021 0.000 2.221 399 K HA 0.591 4.912 4.320 0.001 0.000 0.258 399 K C -0.715 175.899 176.600 0.023 0.000 0.944 399 K CA -0.663 55.639 56.287 0.025 0.000 0.823 399 K CB 2.004 34.518 32.500 0.023 0.000 1.113 399 K HN 0.260 nan 8.250 nan 0.000 0.431 400 M N 4.865 124.476 119.600 0.020 0.000 2.108 400 M HA 0.406 4.887 4.480 0.001 0.000 0.354 400 M C -1.260 175.029 176.300 -0.018 0.000 1.229 400 M CA -0.172 55.116 55.300 -0.021 0.000 1.081 400 M CB 0.283 32.862 32.600 -0.036 0.000 1.606 400 M HN 0.561 nan 8.290 nan 0.000 0.467 401 I N 7.843 128.385 120.570 -0.047 0.000 2.521 401 I HA 0.357 4.528 4.170 0.001 0.000 0.277 401 I C -2.283 173.764 176.117 -0.118 0.000 1.054 401 I CA -1.931 59.366 61.300 -0.005 0.000 1.117 401 I CB 1.435 39.499 38.000 0.107 0.000 1.217 401 I HN 0.492 nan 8.210 nan 0.000 0.469 402 P HA 0.076 nan 4.420 nan 0.000 0.264 402 P C -0.858 176.313 177.300 -0.214 0.000 1.193 402 P CA -0.062 62.901 63.100 -0.228 0.000 0.763 402 P CB 0.413 32.050 31.700 -0.105 0.000 0.810 403 C N 3.047 122.255 119.300 -0.153 0.000 2.455 403 C HA 0.376 4.837 4.460 0.001 0.000 0.320 403 C C -0.334 174.660 174.990 0.008 0.000 1.226 403 C CA -0.438 58.467 59.018 -0.188 0.000 1.569 403 C CB 1.314 29.023 27.740 -0.052 0.000 2.200 403 C HN 0.501 nan 8.230 nan 0.000 0.491 404 D N 1.923 122.290 120.400 -0.055 0.000 2.329 404 D HA 0.429 5.069 4.640 0.001 0.000 0.232 404 D C -0.681 175.732 176.300 0.189 0.000 1.088 404 D CA 0.027 54.153 54.000 0.209 0.000 0.835 404 D CB 0.623 41.632 40.800 0.347 0.000 1.078 404 D HN 0.263 nan 8.370 nan 0.000 0.495 405 F N 2.091 122.111 119.950 0.116 0.000 2.410 405 F HA 0.386 4.909 4.527 -0.007 0.000 0.349 405 F C 0.056 176.126 175.800 0.451 0.000 1.117 405 F CA -0.638 57.458 58.000 0.159 0.000 1.104 405 F CB 0.746 39.554 39.000 -0.319 0.000 1.122 405 F HN 0.052 nan 8.300 nan 0.000 0.483 406 L N 5.322 126.944 121.223 0.665 0.000 2.362 406 L HA 0.701 5.042 4.340 0.001 0.000 0.271 406 L C -0.779 176.264 176.870 0.289 0.000 1.002 406 L CA -0.428 54.731 54.840 0.532 0.000 0.818 406 L CB 2.284 44.601 42.059 0.430 0.000 1.298 406 L HN 0.558 nan 8.230 nan 0.000 0.420 407 I N 3.049 123.439 120.570 -0.300 0.000 2.787 407 I HA 0.467 4.638 4.170 0.001 0.000 0.294 407 I C -2.733 172.667 176.117 -1.195 0.000 1.365 407 I CA -1.669 59.257 61.300 -0.623 0.000 1.029 407 I CB 3.467 40.881 38.000 -0.977 0.000 1.313 407 I HN 0.399 nan 8.210 nan 0.000 0.431 408 P HA 0.157 nan 4.420 nan 0.000 0.284 408 P C 0.436 177.624 177.300 -0.188 0.000 1.253 408 P CA -0.179 62.594 63.100 -0.546 0.000 0.800 408 P CB 2.025 33.711 31.700 -0.025 0.000 0.961 409 V N 2.406 122.232 119.914 -0.147 0.000 2.358 409 V HA -0.167 3.953 4.120 0.001 0.000 0.246 409 V C 1.313 177.476 176.094 0.115 0.000 1.047 409 V CA 1.786 64.076 62.300 -0.016 0.000 1.035 409 V CB -0.859 30.942 31.823 -0.037 0.000 0.658 409 V HN 0.589 nan 8.190 nan 0.000 0.452 410 Q N -0.005 119.808 119.800 0.021 0.000 2.271 410 Q HA 0.371 4.712 4.340 0.001 0.000 0.258 410 Q C -0.087 175.785 176.000 -0.214 0.000 0.936 410 Q CA -0.115 55.649 55.803 -0.066 0.000 0.909 410 Q CB 1.808 30.534 28.738 -0.021 0.000 1.253 410 Q HN 0.336 nan 8.270 nan 0.000 0.440 411 T N 1.017 115.281 114.554 -0.483 0.000 2.913 411 T HA 0.047 4.397 4.350 0.001 0.000 0.287 411 T C 1.055 175.627 174.700 -0.212 0.000 1.008 411 T CA -0.411 61.407 62.100 -0.470 0.000 1.067 411 T CB 0.850 69.279 68.868 -0.731 0.000 0.996 411 T HN 0.503 nan 8.240 nan 0.000 0.513 412 Q N 1.607 121.329 119.800 -0.131 0.000 2.369 412 Q HA -0.013 4.328 4.340 0.001 0.000 0.206 412 Q C 0.019 175.697 176.000 -0.536 0.000 0.963 412 Q CA 1.122 56.759 55.803 -0.277 0.000 0.894 412 Q CB 0.070 28.688 28.738 -0.199 0.000 0.965 412 Q HN 0.650 nan 8.270 nan 0.000 0.475 413 H N 0.322 119.356 119.070 -0.060 0.000 2.429 413 H HA 0.196 4.752 4.556 0.001 0.000 0.231 413 H C -2.088 173.190 175.328 -0.084 0.000 1.416 413 H CA -1.649 54.358 56.048 -0.067 0.000 1.443 413 H CB 1.073 30.793 29.762 -0.070 0.000 1.591 413 H HN 0.037 nan 8.280 nan 0.000 0.507 414 P HA 0.067 nan 4.420 nan 0.000 0.228 414 P C 0.823 178.132 177.300 0.014 0.000 1.748 414 P CA -0.191 62.906 63.100 -0.007 0.000 0.909 414 P CB -0.820 30.863 31.700 -0.028 0.000 1.882 415 I N -3.075 117.498 120.570 0.005 0.000 2.993 415 I HA 0.169 4.339 4.170 0.001 0.000 0.286 415 I C 0.707 176.843 176.117 0.033 0.000 1.215 415 I CA -0.576 60.713 61.300 -0.018 0.000 1.393 415 I CB -0.001 37.928 38.000 -0.117 0.000 1.371 415 I HN -0.026 nan 8.210 nan 0.000 0.602 416 R N 2.047 122.569 120.500 0.037 0.000 3.322 416 R HA -0.220 4.120 4.340 0.001 0.000 0.253 416 R C 0.089 176.429 176.300 0.066 0.000 0.987 416 R CA 0.979 57.121 56.100 0.070 0.000 0.666 416 R CB -1.995 28.389 30.300 0.140 0.000 1.072 416 R HN 0.875 nan 8.270 nan 0.000 0.447 417 K N -1.264 119.162 120.400 0.043 0.000 3.012 417 K HA -0.279 4.041 4.320 0.001 0.000 0.259 417 K C 0.919 177.549 176.600 0.050 0.000 0.989 417 K CA 1.291 57.600 56.287 0.037 0.000 0.728 417 K CB -1.590 30.927 32.500 0.028 0.000 1.260 417 K HN 0.923 nan 8.250 nan 0.000 0.480 418 G N -0.893 107.950 108.800 0.071 0.000 2.157 418 G HA2 -0.336 3.624 3.960 0.001 0.000 0.248 418 G HA3 -0.336 3.624 3.960 0.001 0.000 0.248 418 G C 0.646 175.622 174.900 0.127 0.000 0.979 418 G CA 0.219 45.378 45.100 0.098 0.000 0.650 418 G HN 0.284 nan 8.290 nan 0.000 0.529 419 L N 0.329 121.628 121.223 0.127 0.000 2.017 419 L HA 0.105 4.445 4.340 0.001 0.000 0.208 419 L C 2.415 179.348 176.870 0.104 0.000 1.073 419 L CA 3.166 58.064 54.840 0.097 0.000 0.745 419 L CB -0.640 41.465 42.059 0.076 0.000 0.894 419 L HN 0.387 nan 8.230 nan 0.000 0.432 420 H N -1.910 117.191 119.070 0.052 0.000 2.319 420 H HA -0.182 4.377 4.556 0.005 0.000 0.299 420 H C 2.179 177.565 175.328 0.097 0.000 1.092 420 H CA 2.113 58.197 56.048 0.060 0.000 1.302 420 H CB -0.270 29.524 29.762 0.054 0.000 1.373 420 H HN 0.512 nan 8.280 nan 0.000 0.497 421 H N 0.406 119.558 119.070 0.137 0.000 2.428 421 H HA -0.024 4.534 4.556 0.003 0.000 0.296 421 H C 2.234 177.588 175.328 0.044 0.000 1.062 421 H CA 1.461 57.556 56.048 0.077 0.000 1.350 421 H CB 0.175 29.968 29.762 0.052 0.000 1.403 421 H HN 0.245 nan 8.280 nan 0.000 0.533 422 K N 0.207 120.637 120.400 0.050 0.000 2.026 422 K HA -0.120 4.201 4.320 0.001 0.000 0.208 422 K C 1.991 178.566 176.600 -0.043 0.000 1.048 422 K CA 1.835 58.112 56.287 -0.017 0.000 0.929 422 K CB -0.174 32.333 32.500 0.012 0.000 0.713 422 K HN 0.302 nan 8.250 nan 0.000 0.439 423 I N 1.031 121.588 120.570 -0.021 0.000 2.226 423 I HA -0.271 3.900 4.170 0.001 0.000 0.245 423 I C 2.352 178.472 176.117 0.005 0.000 1.100 423 I CA 0.581 61.869 61.300 -0.020 0.000 1.374 423 I CB -0.237 37.735 38.000 -0.046 0.000 1.057 423 I HN 0.217 nan 8.210 nan 0.000 0.413 424 L N 0.665 121.889 121.223 0.002 0.000 2.012 424 L HA -0.206 4.134 4.340 0.001 0.000 0.210 424 L C 2.327 179.215 176.870 0.031 0.000 1.073 424 L CA 1.889 56.764 54.840 0.057 0.000 0.748 424 L CB -0.453 41.627 42.059 0.034 0.000 0.891 424 L HN 0.124 nan 8.230 nan 0.000 0.431 425 L N -0.884 120.242 121.223 -0.163 0.000 2.046 425 L HA -0.193 4.148 4.340 0.001 0.000 0.208 425 L C 2.667 179.530 176.870 -0.011 0.000 1.077 425 L CA 1.250 55.997 54.840 -0.154 0.000 0.747 425 L CB -0.897 41.014 42.059 -0.246 0.000 0.896 425 L HN 0.370 nan 8.230 nan 0.000 0.432 426 A N -0.014 122.794 122.820 -0.020 0.000 1.908 426 A HA -0.231 4.090 4.320 0.001 0.000 0.218 426 A C 2.114 179.708 177.584 0.016 0.000 1.181 426 A CA 1.954 53.985 52.037 -0.010 0.000 0.627 426 A CB -0.645 18.343 19.000 -0.021 0.000 0.818 426 A HN 0.482 nan 8.150 nan 0.000 0.445 427 N N -1.265 117.478 118.700 0.071 0.000 2.142 427 N HA -0.147 4.593 4.740 0.001 0.000 0.186 427 N C 1.624 177.179 175.510 0.075 0.000 1.023 427 N CA 1.610 54.736 53.050 0.127 0.000 0.852 427 N CB -0.399 38.241 38.487 0.256 0.000 0.998 427 N HN 0.565 nan 8.380 nan 0.000 0.424 428 F N 2.189 122.017 119.950 -0.204 0.000 2.091 428 F HA -0.154 4.374 4.527 0.001 0.000 0.299 428 F C 2.157 177.740 175.800 -0.362 0.000 1.103 428 F CA 1.276 58.936 58.000 -0.566 0.000 1.228 428 F CB -0.321 38.373 39.000 -0.510 0.000 0.984 428 F HN -0.077 nan 8.300 nan 0.000 0.477 429 L N -0.156 121.027 121.223 -0.067 0.000 2.072 429 L HA -0.124 4.217 4.340 0.001 0.000 0.205 429 L C 2.813 179.533 176.870 -0.249 0.000 1.079 429 L CA 1.101 55.846 54.840 -0.158 0.000 0.752 429 L CB -1.149 40.891 42.059 -0.031 0.000 0.906 429 L HN 0.238 nan 8.230 nan 0.000 0.436 430 A N -0.895 121.826 122.820 -0.165 0.000 1.930 430 A HA -0.183 4.137 4.320 0.001 0.000 0.217 430 A C 2.274 179.764 177.584 -0.158 0.000 1.175 430 A CA 1.134 53.086 52.037 -0.143 0.000 0.627 430 A CB -0.301 18.649 19.000 -0.083 0.000 0.815 430 A HN 0.370 nan 8.150 nan 0.000 0.443 431 Q N -0.301 119.402 119.800 -0.161 0.000 2.079 431 Q HA -0.135 4.205 4.340 0.001 0.000 0.200 431 Q C 2.428 178.229 176.000 -0.332 0.000 0.974 431 Q CA 2.205 57.961 55.803 -0.079 0.000 0.840 431 Q CB -0.928 27.936 28.738 0.210 0.000 0.898 431 Q HN 0.877 nan 8.270 nan 0.000 0.430 432 T N -1.634 112.500 114.554 -0.701 0.000 2.821 432 T HA -0.122 4.229 4.350 0.001 0.000 0.267 432 T C 1.723 176.202 174.700 -0.368 0.000 1.046 432 T CA 1.279 62.974 62.100 -0.675 0.000 1.139 432 T CB -0.094 68.276 68.868 -0.829 0.000 0.871 432 T HN 0.314 nan 8.240 nan 0.000 0.454 433 E N 1.503 121.512 120.200 -0.319 0.000 2.058 433 E HA -0.134 4.217 4.350 0.001 0.000 0.194 433 E C 2.478 178.972 176.600 -0.177 0.000 0.997 433 E CA 1.161 57.413 56.400 -0.248 0.000 0.801 433 E CB -0.464 29.100 29.700 -0.227 0.000 0.746 433 E HN 0.650 nan 8.360 nan 0.000 0.450 434 A N 1.003 123.744 122.820 -0.131 0.000 1.877 434 A HA -0.157 4.164 4.320 0.001 0.000 0.216 434 A C 2.225 179.840 177.584 0.051 0.000 1.186 434 A CA 1.175 53.175 52.037 -0.063 0.000 0.620 434 A CB -0.709 18.267 19.000 -0.041 0.000 0.822 434 A HN 0.309 nan 8.150 nan 0.000 0.443 435 L N -1.308 119.945 121.223 0.050 0.000 2.083 435 L HA -0.214 4.127 4.340 0.001 0.000 0.209 435 L C 2.819 179.680 176.870 -0.015 0.000 1.083 435 L CA 1.892 56.731 54.840 -0.001 0.000 0.752 435 L CB -0.375 41.591 42.059 -0.156 0.000 0.899 435 L HN 0.651 nan 8.230 nan 0.000 0.433 436 M N -0.057 119.503 119.600 -0.066 0.000 2.123 436 M HA -0.219 4.261 4.480 0.001 0.000 0.263 436 M C 2.312 178.599 176.300 -0.022 0.000 1.069 436 M CA 1.878 57.148 55.300 -0.050 0.000 1.133 436 M CB -0.039 32.489 32.600 -0.120 0.000 1.356 436 M HN 0.034 nan 8.290 nan 0.000 0.415 437 K N -0.262 120.108 120.400 -0.050 0.000 2.242 437 K HA 0.193 4.513 4.320 0.001 0.000 0.200 437 K C 1.002 177.602 176.600 0.000 0.000 1.050 437 K CA 0.940 57.202 56.287 -0.042 0.000 0.981 437 K CB -0.065 32.380 32.500 -0.093 0.000 0.795 437 K HN 0.565 nan 8.250 nan 0.000 0.477 438 G N 1.416 110.228 108.800 0.021 0.000 2.601 438 G HA2 -0.334 3.627 3.960 0.001 0.000 0.261 438 G HA3 -0.334 3.627 3.960 0.001 0.000 0.261 438 G C -0.963 173.937 174.900 -0.000 0.000 1.289 438 G CA 0.270 45.421 45.100 0.085 0.000 0.920 438 G HN 0.391 nan 8.290 nan 0.000 0.571 439 K N -0.780 119.674 120.400 0.091 0.000 2.615 439 K HA 0.505 4.826 4.320 0.001 0.000 0.249 439 K C -0.592 176.067 176.600 0.098 0.000 0.977 439 K CA -1.029 55.285 56.287 0.046 0.000 0.833 439 K CB 0.897 33.402 32.500 0.008 0.000 1.208 439 K HN 0.387 nan 8.250 nan 0.000 0.443 440 L N 5.213 126.467 121.223 0.051 0.000 2.453 440 L HA 0.266 4.606 4.340 0.001 0.000 0.261 440 L C -1.494 175.405 176.870 0.048 0.000 1.179 440 L CA -2.008 52.860 54.840 0.048 0.000 0.813 440 L CB 0.469 42.545 42.059 0.028 0.000 1.110 440 L HN 0.586 nan 8.230 nan 0.000 0.466 441 P HA -0.203 nan 4.420 nan 0.000 0.216 441 P C 1.230 178.547 177.300 0.028 0.000 1.154 441 P CA 1.368 64.488 63.100 0.035 0.000 0.865 441 P CB 0.121 31.836 31.700 0.025 0.000 0.789 442 E N 0.532 120.745 120.200 0.021 0.000 2.153 442 E HA -0.221 4.129 4.350 0.001 0.000 0.194 442 E C 1.617 178.224 176.600 0.013 0.000 0.988 442 E CA 1.396 57.805 56.400 0.015 0.000 0.811 442 E CB -0.945 28.762 29.700 0.011 0.000 0.746 442 E HN 0.391 nan 8.360 nan 0.000 0.466 443 E N 1.251 121.460 120.200 0.014 0.000 2.046 443 E HA -0.023 4.328 4.350 0.001 0.000 0.190 443 E C 2.222 178.831 176.600 0.014 0.000 0.982 443 E CA 1.001 57.404 56.400 0.006 0.000 0.800 443 E CB -0.169 29.529 29.700 -0.004 0.000 0.756 443 E HN 0.381 nan 8.360 nan 0.000 0.449 444 A N 1.833 124.673 122.820 0.033 0.000 1.933 444 A HA -0.229 4.092 4.320 0.001 0.000 0.218 444 A C 2.129 179.733 177.584 0.034 0.000 1.175 444 A CA 1.648 53.712 52.037 0.046 0.000 0.628 444 A CB -0.523 18.523 19.000 0.076 0.000 0.814 444 A HN 0.107 nan 8.150 nan 0.000 0.444 445 R N -0.052 120.465 120.500 0.028 0.000 2.081 445 R HA -0.165 4.176 4.340 0.001 0.000 0.235 445 R C 1.971 178.280 176.300 0.015 0.000 1.131 445 R CA 1.957 58.070 56.100 0.022 0.000 0.960 445 R CB -0.264 30.047 30.300 0.018 0.000 0.856 445 R HN 0.484 nan 8.270 nan 0.000 0.436 446 K N 0.223 120.629 120.400 0.011 0.000 2.147 446 K HA -0.126 4.194 4.320 0.001 0.000 0.205 446 K C 2.004 178.607 176.600 0.005 0.000 1.049 446 K CA 1.786 58.076 56.287 0.005 0.000 0.936 446 K CB 0.032 32.532 32.500 0.001 0.000 0.722 446 K HN 0.365 nan 8.250 nan 0.000 0.446 447 E N 0.621 120.825 120.200 0.007 0.000 2.072 447 E HA -0.148 4.202 4.350 0.001 0.000 0.191 447 E C 1.947 178.553 176.600 0.011 0.000 0.985 447 E CA 0.913 57.317 56.400 0.007 0.000 0.801 447 E CB -0.039 29.667 29.700 0.010 0.000 0.750 447 E HN 0.211 nan 8.360 nan 0.000 0.452 448 L N 1.029 122.262 121.223 0.017 0.000 2.093 448 L HA -0.205 4.136 4.340 0.001 0.000 0.208 448 L C 2.568 179.445 176.870 0.011 0.000 1.085 448 L CA 1.052 55.903 54.840 0.017 0.000 0.755 448 L CB -0.359 41.714 42.059 0.024 0.000 0.904 448 L HN 0.131 nan 8.230 nan 0.000 0.435 449 Q N -0.070 119.736 119.800 0.010 0.000 2.084 449 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 449 Q C 2.450 178.453 176.000 0.004 0.000 0.978 449 Q CA 1.669 57.475 55.803 0.007 0.000 0.844 449 Q CB -0.308 28.433 28.738 0.006 0.000 0.898 449 Q HN 0.577 nan 8.270 nan 0.000 0.426 450 A N 1.181 124.002 122.820 0.003 0.000 1.969 450 A HA 0.001 4.322 4.320 0.001 0.000 0.218 450 A C 2.226 179.810 177.584 0.000 0.000 1.169 450 A CA 1.339 53.376 52.037 -0.000 0.000 0.635 450 A CB -0.459 18.540 19.000 -0.002 0.000 0.810 450 A HN 0.364 nan 8.150 nan 0.000 0.445 451 A N -1.540 121.282 122.820 0.002 0.000 2.209 451 A HA 0.373 4.694 4.320 0.001 0.000 0.212 451 A C 1.812 179.397 177.584 0.002 0.000 1.158 451 A CA 1.265 53.304 52.037 0.002 0.000 0.742 451 A CB -1.010 17.992 19.000 0.004 0.000 0.790 451 A HN 1.889 nan 8.150 nan 0.000 0.472 452 G N -0.550 108.252 108.800 0.002 0.000 2.147 452 G HA2 -0.235 3.726 3.960 0.001 0.000 0.244 452 G HA3 -0.235 3.726 3.960 0.001 0.000 0.244 452 G C 0.012 174.914 174.900 0.003 0.000 1.005 452 G CA 0.257 45.358 45.100 0.002 0.000 0.713 452 G HN 0.405 nan 8.290 nan 0.000 0.515 453 K N 1.252 121.655 120.400 0.005 0.000 2.382 453 K HA 0.359 4.680 4.320 0.001 0.000 0.275 453 K C 1.303 177.907 176.600 0.006 0.000 1.009 453 K CA 0.505 56.795 56.287 0.006 0.000 0.970 453 K CB 0.975 33.481 32.500 0.009 0.000 0.934 453 K HN 0.753 nan 8.250 nan 0.000 0.479 454 S N 2.267 117.970 115.700 0.005 0.000 2.573 454 S HA 0.080 4.550 4.470 0.001 0.000 0.277 454 S C -1.605 172.999 174.600 0.008 0.000 1.346 454 S CA -0.991 57.212 58.200 0.006 0.000 1.034 454 S CB 0.599 63.801 63.200 0.004 0.000 0.879 454 S HN 0.289 nan 8.310 nan 0.000 0.528 455 P HA -0.194 nan 4.420 nan 0.000 0.219 455 P C 1.396 178.703 177.300 0.011 0.000 1.158 455 P CA 1.541 64.646 63.100 0.009 0.000 0.895 455 P CB 0.021 31.725 31.700 0.007 0.000 0.792 456 E N -0.728 119.478 120.200 0.010 0.000 2.046 456 E HA -0.135 4.215 4.350 0.001 0.000 0.190 456 E C 1.765 178.373 176.600 0.014 0.000 0.982 456 E CA 1.087 57.493 56.400 0.011 0.000 0.800 456 E CB -1.079 28.627 29.700 0.009 0.000 0.756 456 E HN 0.304 nan 8.360 nan 0.000 0.449 457 D N 1.016 121.423 120.400 0.012 0.000 2.117 457 D HA -0.115 4.525 4.640 0.001 0.000 0.197 457 D C 2.162 178.474 176.300 0.020 0.000 0.987 457 D CA 0.417 54.425 54.000 0.013 0.000 0.829 457 D CB -0.343 40.461 40.800 0.007 0.000 0.961 457 D HN 0.073 nan 8.370 nan 0.000 0.460 458 L N 0.804 122.039 121.223 0.019 0.000 2.012 458 L HA -0.248 4.092 4.340 0.001 0.000 0.210 458 L C 2.306 179.194 176.870 0.031 0.000 1.073 458 L CA 1.819 56.673 54.840 0.024 0.000 0.748 458 L CB -0.161 41.909 42.059 0.019 0.000 0.891 458 L HN -0.051 nan 8.230 nan 0.000 0.431 459 E N -0.072 120.145 120.200 0.027 0.000 2.077 459 E HA -0.266 4.085 4.350 0.001 0.000 0.193 459 E C 2.104 178.730 176.600 0.042 0.000 0.989 459 E CA 1.631 58.048 56.400 0.028 0.000 0.800 459 E CB -0.036 29.676 29.700 0.021 0.000 0.746 459 E HN 0.427 nan 8.360 nan 0.000 0.452 460 K N -0.128 120.301 120.400 0.048 0.000 2.103 460 K HA -0.039 4.281 4.320 0.001 0.000 0.204 460 K C 2.173 178.856 176.600 0.137 0.000 1.052 460 K CA 1.133 57.465 56.287 0.075 0.000 0.945 460 K CB -0.023 32.508 32.500 0.051 0.000 0.722 460 K HN 0.242 nan 8.250 nan 0.000 0.443 461 L N 0.602 121.887 121.223 0.104 0.000 2.270 461 L HA -0.075 4.265 4.340 0.001 0.000 0.210 461 L C 2.218 179.181 176.870 0.154 0.000 1.104 461 L CA -0.025 54.895 54.840 0.134 0.000 0.804 461 L CB -0.217 41.876 42.059 0.057 0.000 0.937 461 L HN 0.109 nan 8.230 nan 0.000 0.450 462 L N 1.599 122.878 121.223 0.093 0.000 1.997 462 L HA -0.169 4.172 4.340 0.001 0.000 0.216 462 L C -0.391 176.505 176.870 0.044 0.000 1.074 462 L CA 2.406 57.284 54.840 0.062 0.000 0.763 462 L CB -1.521 40.561 42.059 0.039 0.000 0.890 462 L HN 0.121 nan 8.230 nan 0.000 0.434 463 P HA -0.183 nan 4.420 nan 0.000 0.220 463 P C 1.228 178.442 177.300 -0.145 0.000 1.148 463 P CA 1.645 64.689 63.100 -0.094 0.000 0.803 463 P CB -0.462 31.137 31.700 -0.168 0.000 0.782 464 H N 0.019 119.075 119.070 -0.024 0.000 2.491 464 H HA 0.050 4.605 4.556 -0.002 0.000 0.290 464 H C 1.531 176.821 175.328 -0.062 0.000 1.050 464 H CA 0.917 56.936 56.048 -0.047 0.000 1.309 464 H CB 0.132 29.876 29.762 -0.030 0.000 1.392 464 H HN 0.180 nan 8.280 nan 0.000 0.554 465 K N 0.893 121.350 120.400 0.096 0.000 2.393 465 K HA 0.136 4.456 4.320 0.001 0.000 0.193 465 K C 0.530 177.230 176.600 0.166 0.000 1.026 465 K CA 0.012 56.371 56.287 0.120 0.000 1.064 465 K CB 0.689 33.266 32.500 0.127 0.000 0.833 465 K HN -0.022 nan 8.250 nan 0.000 0.521 466 V N 2.382 122.340 119.914 0.073 0.000 2.583 466 V HA 0.144 4.265 4.120 0.001 0.000 0.287 466 V C -0.240 175.902 176.094 0.080 0.000 1.051 466 V CA -0.261 62.112 62.300 0.122 0.000 1.010 466 V CB 0.319 32.171 31.823 0.049 0.000 0.988 466 V HN -0.045 nan 8.190 nan 0.000 0.478 467 F N 2.822 122.782 119.950 0.015 0.000 2.402 467 F HA 0.414 4.919 4.527 -0.038 0.000 0.355 467 F C 1.271 177.091 175.800 0.033 0.000 1.123 467 F CA -0.733 57.286 58.000 0.033 0.000 1.021 467 F CB 1.433 40.452 39.000 0.032 0.000 1.160 467 F HN 0.572 nan 8.300 nan 0.000 0.451 468 E N 2.244 122.534 120.200 0.150 0.000 2.204 468 E HA 0.072 4.423 4.350 0.001 0.000 0.194 468 E C 1.590 178.260 176.600 0.117 0.000 0.989 468 E CA 0.659 57.122 56.400 0.104 0.000 0.824 468 E CB -0.021 29.714 29.700 0.058 0.000 0.756 468 E HN 0.946 nan 8.360 nan 0.000 0.477 469 G N 1.625 110.519 108.800 0.157 0.000 2.575 469 G HA2 -0.427 3.533 3.960 0.001 0.000 0.267 469 G HA3 -0.427 3.533 3.960 0.001 0.000 0.267 469 G C 0.168 175.115 174.900 0.077 0.000 1.264 469 G CA 0.042 45.215 45.100 0.122 0.000 0.935 469 G HN 0.326 nan 8.290 nan 0.000 0.568 470 N N -1.182 117.555 118.700 0.061 0.000 2.747 470 N HA -0.178 4.563 4.740 0.001 0.000 0.249 470 N C 0.184 175.712 175.510 0.030 0.000 1.107 470 N CA 1.865 54.951 53.050 0.059 0.000 0.707 470 N CB -0.662 37.868 38.487 0.073 0.000 1.054 470 N HN 0.856 nan 8.380 nan 0.000 0.555 471 R N 0.671 121.173 120.500 0.004 0.000 2.229 471 R HA 0.410 4.751 4.340 0.001 0.000 0.332 471 R C -2.187 174.078 176.300 -0.060 0.000 0.989 471 R CA -1.455 54.616 56.100 -0.048 0.000 0.842 471 R CB 1.234 31.495 30.300 -0.064 0.000 1.119 471 R HN 0.155 nan 8.270 nan 0.000 0.456 472 P HA 0.139 nan 4.420 nan 0.000 0.282 472 P C -0.817 176.461 177.300 -0.036 0.000 1.249 472 P CA -0.357 62.728 63.100 -0.025 0.000 0.806 472 P CB 1.703 33.397 31.700 -0.010 0.000 0.984 473 T N -0.832 113.744 114.554 0.038 0.000 2.864 473 T HA 0.476 4.827 4.350 0.001 0.000 0.299 473 T C -0.513 174.286 174.700 0.166 0.000 1.166 473 T CA -0.905 61.239 62.100 0.072 0.000 1.007 473 T CB 1.175 70.009 68.868 -0.057 0.000 1.219 473 T HN 0.205 nan 8.240 nan 0.000 0.506 474 N N 0.746 119.584 118.700 0.230 0.000 2.405 474 N HA 0.587 5.327 4.740 0.001 0.000 0.299 474 N C -1.089 174.575 175.510 0.258 0.000 1.075 474 N CA -0.587 52.630 53.050 0.278 0.000 0.884 474 N CB 2.011 40.698 38.487 0.333 0.000 1.194 474 N HN 0.626 nan 8.380 nan 0.000 0.491 475 S N 1.446 117.297 115.700 0.251 0.000 2.498 475 S HA 0.550 5.021 4.470 0.001 0.000 0.317 475 S C 0.003 174.841 174.600 0.396 0.000 1.090 475 S CA -0.573 57.809 58.200 0.303 0.000 1.089 475 S CB 0.516 63.828 63.200 0.187 0.000 0.997 475 S HN 0.334 nan 8.310 nan 0.000 0.470 476 I N 3.731 124.584 120.570 0.471 0.000 2.382 476 I HA 0.422 4.592 4.170 0.001 0.000 0.285 476 I C -0.840 175.498 176.117 0.368 0.000 1.007 476 I CA -0.653 60.902 61.300 0.425 0.000 1.142 476 I CB 1.397 39.663 38.000 0.442 0.000 1.289 476 I HN 0.237 nan 8.210 nan 0.000 0.453 477 V N 6.996 127.055 119.914 0.242 0.000 2.555 477 V HA 0.586 4.707 4.120 0.001 0.000 0.302 477 V C -0.514 175.620 176.094 0.067 0.000 1.038 477 V CA -0.688 61.565 62.300 -0.079 0.000 0.887 477 V CB 1.586 33.368 31.823 -0.069 0.000 0.991 477 V HN 0.542 nan 8.190 nan 0.000 0.434 478 F N -0.094 119.882 119.950 0.043 0.000 2.599 478 F HA 0.605 5.134 4.527 0.002 0.000 0.311 478 F C 1.136 176.969 175.800 0.054 0.000 1.076 478 F CA -0.854 57.184 58.000 0.062 0.000 0.937 478 F CB 1.092 40.130 39.000 0.063 0.000 1.282 478 F HN 0.294 nan 8.300 nan 0.000 0.460 479 T N -0.537 114.162 114.554 0.242 0.000 2.665 479 T HA -0.149 4.201 4.350 0.001 0.000 0.268 479 T C 0.263 175.044 174.700 0.135 0.000 1.035 479 T CA 1.915 64.102 62.100 0.145 0.000 1.151 479 T CB -0.214 68.744 68.868 0.150 0.000 0.862 479 T HN 0.620 nan 8.240 nan 0.000 0.438 480 K N -0.448 120.095 120.400 0.239 0.000 2.578 480 K HA 0.381 4.702 4.320 0.001 0.000 0.269 480 K C -2.121 174.677 176.600 0.329 0.000 0.941 480 K CA -0.748 55.670 56.287 0.218 0.000 0.847 480 K CB 1.316 33.898 32.500 0.137 0.000 1.397 480 K HN -0.071 nan 8.250 nan 0.000 0.422 481 L N 4.096 125.512 121.223 0.323 0.000 2.399 481 L HA 0.243 4.584 4.340 0.001 0.000 0.257 481 L C -0.261 176.710 176.870 0.168 0.000 1.236 481 L CA 0.338 55.337 54.840 0.264 0.000 1.144 481 L CB -0.194 42.052 42.059 0.312 0.000 1.379 481 L HN 0.683 nan 8.230 nan 0.000 0.414 482 T N 0.770 115.380 114.554 0.093 0.000 2.881 482 T HA 0.449 4.800 4.350 0.001 0.000 0.278 482 T C -1.716 172.870 174.700 -0.190 0.000 0.982 482 T CA -1.707 60.352 62.100 -0.068 0.000 0.989 482 T CB 0.974 69.835 68.868 -0.011 0.000 1.058 482 T HN 0.193 nan 8.240 nan 0.000 0.529 483 P HA -0.073 nan 4.420 nan 0.000 0.215 483 P C 1.258 178.503 177.300 -0.091 0.000 1.157 483 P CA 0.900 63.838 63.100 -0.269 0.000 0.874 483 P CB -0.149 31.353 31.700 -0.330 0.000 0.790 484 F N 0.014 119.855 119.950 -0.181 0.000 2.069 484 F HA -0.204 4.323 4.527 0.000 0.000 0.298 484 F C 2.033 177.777 175.800 -0.094 0.000 1.113 484 F CA 1.502 59.422 58.000 -0.132 0.000 1.214 484 F CB -0.528 38.364 39.000 -0.180 0.000 0.978 484 F HN -0.246 nan 8.300 nan 0.000 0.474 485 I N 0.052 120.714 120.570 0.153 0.000 2.252 485 I HA -0.240 3.931 4.170 0.001 0.000 0.245 485 I C 2.436 178.469 176.117 -0.140 0.000 1.102 485 I CA 1.067 62.375 61.300 0.013 0.000 1.385 485 I CB -1.375 36.650 38.000 0.041 0.000 1.064 485 I HN 0.291 nan 8.210 nan 0.000 0.414 486 L N 1.642 122.798 121.223 -0.112 0.000 2.013 486 L HA -0.129 4.211 4.340 0.001 0.000 0.212 486 L C 2.453 179.334 176.870 0.017 0.000 1.073 486 L CA 2.367 57.161 54.840 -0.076 0.000 0.753 486 L CB -1.277 40.749 42.059 -0.054 0.000 0.890 486 L HN 0.218 nan 8.230 nan 0.000 0.432 487 G N -1.149 107.650 108.800 -0.002 0.000 2.476 487 G HA2 -0.315 3.645 3.960 0.001 0.000 0.218 487 G HA3 -0.315 3.645 3.960 0.001 0.000 0.218 487 G C 1.616 176.560 174.900 0.074 0.000 1.164 487 G CA 1.059 46.239 45.100 0.134 0.000 0.768 487 G HN 0.685 nan 8.290 nan 0.000 0.560 488 A N 0.531 123.283 122.820 -0.113 0.000 1.908 488 A HA 0.042 4.363 4.320 0.001 0.000 0.218 488 A C 2.476 180.098 177.584 0.063 0.000 1.181 488 A CA 1.474 53.480 52.037 -0.052 0.000 0.627 488 A CB -0.443 18.475 19.000 -0.136 0.000 0.818 488 A HN 0.371 nan 8.150 nan 0.000 0.445 489 L N -0.690 120.566 121.223 0.054 0.000 2.046 489 L HA -0.182 4.158 4.340 0.001 0.000 0.208 489 L C 2.508 179.631 176.870 0.422 0.000 1.077 489 L CA 1.340 56.280 54.840 0.167 0.000 0.747 489 L CB -0.541 41.546 42.059 0.046 0.000 0.896 489 L HN 0.385 nan 8.230 nan 0.000 0.432 490 I N -0.082 120.773 120.570 0.476 0.000 2.179 490 I HA -0.284 3.887 4.170 0.001 0.000 0.242 490 I C 2.813 179.264 176.117 0.557 0.000 1.088 490 I CA 1.233 62.929 61.300 0.659 0.000 1.357 490 I CB -0.532 37.790 38.000 0.537 0.000 1.051 490 I HN 0.192 nan 8.210 nan 0.000 0.409 491 A N 0.448 123.462 122.820 0.323 0.000 1.933 491 A HA -0.263 4.057 4.320 0.001 0.000 0.218 491 A C 2.413 179.984 177.584 -0.021 0.000 1.175 491 A CA 1.830 53.894 52.037 0.046 0.000 0.628 491 A CB -0.672 18.276 19.000 -0.087 0.000 0.814 491 A HN 0.467 nan 8.150 nan 0.000 0.444 492 M N -1.885 117.764 119.600 0.082 0.000 2.080 492 M HA -0.205 4.276 4.480 0.001 0.000 0.260 492 M C 1.969 178.212 176.300 -0.096 0.000 1.068 492 M CA 1.952 57.248 55.300 -0.006 0.000 1.109 492 M CB -0.252 32.314 32.600 -0.057 0.000 1.342 492 M HN 0.526 nan 8.290 nan 0.000 0.405 493 Y N 0.406 120.701 120.300 -0.008 0.000 2.314 493 Y HA -0.148 4.403 4.550 0.000 0.000 0.293 493 Y C 2.248 178.140 175.900 -0.014 0.000 1.129 493 Y CA 1.466 59.460 58.100 -0.177 0.000 1.201 493 Y CB -0.164 37.821 38.460 -0.792 0.000 0.999 493 Y HN 0.339 nan 8.280 nan 0.000 0.541 494 E N -0.601 119.775 120.200 0.293 0.000 2.070 494 E HA -0.254 4.096 4.350 0.001 0.000 0.197 494 E C 1.796 178.512 176.600 0.192 0.000 1.004 494 E CA 1.560 58.148 56.400 0.312 0.000 0.805 494 E CB -0.207 29.630 29.700 0.228 0.000 0.744 494 E HN 0.577 nan 8.360 nan 0.000 0.451 495 H N 0.362 119.471 119.070 0.066 0.000 2.428 495 H HA -0.013 4.544 4.556 0.001 0.000 0.296 495 H C 1.987 177.224 175.328 -0.153 0.000 1.062 495 H CA 0.937 56.850 56.048 -0.226 0.000 1.350 495 H CB -0.104 29.118 29.762 -0.899 0.000 1.403 495 H HN 0.110 nan 8.280 nan 0.000 0.533 496 K N 1.122 121.520 120.400 -0.003 0.000 2.032 496 K HA -0.133 4.188 4.320 0.001 0.000 0.209 496 K C 2.103 178.734 176.600 0.052 0.000 1.048 496 K CA 1.341 57.621 56.287 -0.011 0.000 0.927 496 K CB -0.181 32.286 32.500 -0.055 0.000 0.712 496 K HN 0.144 nan 8.250 nan 0.000 0.441 497 I N 0.612 121.263 120.570 0.135 0.000 2.226 497 I HA -0.270 3.900 4.170 0.001 0.000 0.245 497 I C 2.309 178.522 176.117 0.161 0.000 1.100 497 I CA 1.198 62.592 61.300 0.157 0.000 1.374 497 I CB -0.314 37.827 38.000 0.234 0.000 1.057 497 I HN 0.197 nan 8.210 nan 0.000 0.413 498 F N 1.173 121.208 119.950 0.141 0.000 2.095 498 F HA -0.219 4.309 4.527 0.001 0.000 0.298 498 F C 2.332 178.212 175.800 0.134 0.000 1.104 498 F CA 1.710 59.832 58.000 0.203 0.000 1.232 498 F CB -0.501 38.738 39.000 0.398 0.000 0.987 498 F HN -0.220 nan 8.300 nan 0.000 0.475 499 V N 0.871 120.811 119.914 0.042 0.000 2.295 499 V HA -0.344 3.777 4.120 0.001 0.000 0.246 499 V C 2.370 178.291 176.094 -0.288 0.000 1.049 499 V CA 2.374 64.607 62.300 -0.110 0.000 1.024 499 V CB -0.966 30.887 31.823 0.049 0.000 0.648 499 V HN 0.437 nan 8.190 nan 0.000 0.447 500 Q N 0.075 119.682 119.800 -0.321 0.000 2.096 500 Q HA -0.158 4.182 4.340 0.001 0.000 0.204 500 Q C 2.418 178.041 176.000 -0.628 0.000 0.982 500 Q CA 1.732 57.124 55.803 -0.685 0.000 0.850 500 Q CB -0.624 27.664 28.738 -0.750 0.000 0.901 500 Q HN 0.722 nan 8.270 nan 0.000 0.422 501 G N 1.446 110.110 108.800 -0.226 0.000 2.446 501 G HA2 -0.235 3.725 3.960 0.001 0.000 0.217 501 G HA3 -0.235 3.725 3.960 0.001 0.000 0.217 501 G C 1.400 176.261 174.900 -0.065 0.000 1.168 501 G CA 0.675 45.772 45.100 -0.005 0.000 0.771 501 G HN 0.157 nan 8.290 nan 0.000 0.551 502 I N 0.974 121.390 120.570 -0.255 0.000 2.163 502 I HA -0.139 4.032 4.170 0.001 0.000 0.243 502 I C 2.898 178.930 176.117 -0.142 0.000 1.085 502 I CA 1.170 62.346 61.300 -0.207 0.000 1.347 502 I CB -1.057 36.734 38.000 -0.349 0.000 1.044 502 I HN 0.248 nan 8.210 nan 0.000 0.408 503 M N -1.293 118.156 119.600 -0.251 0.000 2.213 503 M HA -0.206 4.274 4.480 0.001 0.000 0.263 503 M C 1.918 178.107 176.300 -0.185 0.000 1.062 503 M CA 1.534 56.673 55.300 -0.269 0.000 1.105 503 M CB -0.376 31.987 32.600 -0.395 0.000 1.385 503 M HN 0.263 nan 8.290 nan 0.000 0.417 504 W N 0.288 121.554 121.300 -0.058 0.000 2.937 504 W HA 0.006 4.666 4.660 -0.000 0.000 0.245 504 W C 0.433 176.996 176.519 0.074 0.000 1.306 504 W CA 0.513 57.868 57.345 0.017 0.000 1.470 504 W CB -0.857 28.673 29.460 0.116 0.000 1.132 504 W HN 0.366 nan 8.180 nan 0.000 0.675 505 D N -0.170 120.354 120.400 0.206 0.000 2.981 505 D HA -0.203 4.438 4.640 0.001 0.000 0.223 505 D C -0.078 176.360 176.300 0.230 0.000 1.151 505 D CA 0.985 55.084 54.000 0.165 0.000 0.827 505 D CB -1.407 39.469 40.800 0.127 0.000 1.101 505 D HN 0.267 nan 8.370 nan 0.000 0.426 506 I N -4.044 116.685 120.570 0.265 0.000 3.100 506 I HA 0.563 4.733 4.170 0.001 0.000 0.312 506 I C 0.376 176.640 176.117 0.246 0.000 1.063 506 I CA -1.076 60.381 61.300 0.262 0.000 1.031 506 I CB 1.295 39.428 38.000 0.221 0.000 1.243 506 I HN -0.152 nan 8.210 nan 0.000 0.483 507 N N 1.546 120.329 118.700 0.138 0.000 2.462 507 N HA 0.248 4.989 4.740 0.001 0.000 0.242 507 N C 0.103 175.574 175.510 -0.065 0.000 1.010 507 N CA -0.096 52.928 53.050 -0.044 0.000 0.939 507 N CB 1.007 39.286 38.487 -0.346 0.000 1.127 507 N HN 0.659 nan 8.380 nan 0.000 0.509 508 S N 2.449 118.020 115.700 -0.214 0.000 2.555 508 S HA 0.052 4.522 4.470 0.001 0.000 0.230 508 S C 0.584 174.807 174.600 -0.629 0.000 0.978 508 S CA 0.554 58.449 58.200 -0.509 0.000 0.934 508 S CB -0.204 62.511 63.200 -0.808 0.000 0.766 508 S HN 0.616 nan 8.310 nan 0.000 0.533 509 F N 0.838 120.849 119.950 0.103 0.000 2.706 509 F HA 0.255 4.783 4.527 0.001 0.000 0.313 509 F C 0.653 176.463 175.800 0.015 0.000 1.096 509 F CA -0.866 57.196 58.000 0.104 0.000 1.219 509 F CB 0.342 39.399 39.000 0.096 0.000 1.051 509 F HN 0.089 nan 8.300 nan 0.000 0.568 510 D N -0.129 120.296 120.400 0.041 0.000 2.549 510 D HA 0.311 4.951 4.640 0.001 0.000 0.270 510 D C -0.068 176.124 176.300 -0.180 0.000 1.181 510 D CA -0.534 53.376 54.000 -0.151 0.000 1.070 510 D CB 0.510 41.168 40.800 -0.237 0.000 1.154 510 D HN 0.051 nan 8.370 nan 0.000 0.602 511 Q N -0.854 118.721 119.800 -0.374 0.000 3.214 511 Q HA 0.107 4.447 4.340 0.001 0.000 0.277 511 Q C -0.791 175.094 176.000 -0.192 0.000 0.737 511 Q CA -0.517 55.166 55.803 -0.199 0.000 0.971 511 Q CB -1.310 27.350 28.738 -0.131 0.000 1.528 511 Q HN 0.750 nan 8.270 nan 0.000 0.375 512 W N 0.805 122.132 121.300 0.046 0.000 2.525 512 W HA 0.126 4.786 4.660 0.001 0.000 0.259 512 W C 1.897 178.444 176.519 0.047 0.000 1.253 512 W CA 0.930 58.303 57.345 0.047 0.000 1.262 512 W CB 0.317 29.808 29.460 0.051 0.000 1.122 512 W HN 0.602 nan 8.180 nan 0.000 0.607 513 G N 0.241 109.171 108.800 0.217 0.000 2.744 513 G HA2 -0.112 3.848 3.960 0.001 0.000 0.211 513 G HA3 -0.112 3.848 3.960 0.001 0.000 0.211 513 G C 1.277 176.229 174.900 0.087 0.000 1.143 513 G CA 1.004 46.191 45.100 0.145 0.000 0.788 513 G HN 0.279 nan 8.290 nan 0.000 0.534 514 V N -2.153 117.802 119.914 0.068 0.000 3.608 514 V HA 0.251 4.371 4.120 0.001 0.000 0.269 514 V C 1.895 178.025 176.094 0.059 0.000 1.245 514 V CA 1.403 63.727 62.300 0.039 0.000 1.138 514 V CB 0.281 32.107 31.823 0.005 0.000 0.841 514 V HN 0.378 nan 8.190 nan 0.000 0.451 515 E N 0.470 120.733 120.200 0.105 0.000 2.072 515 E HA -0.181 4.170 4.350 0.001 0.000 0.190 515 E C 1.998 178.650 176.600 0.086 0.000 0.982 515 E CA 1.459 57.928 56.400 0.116 0.000 0.803 515 E CB -0.124 29.695 29.700 0.197 0.000 0.755 515 E HN 0.550 nan 8.360 nan 0.000 0.453 516 L N 0.447 121.717 121.223 0.079 0.000 2.046 516 L HA -0.015 4.325 4.340 0.001 0.000 0.208 516 L C 2.199 179.095 176.870 0.043 0.000 1.077 516 L CA 2.399 57.274 54.840 0.058 0.000 0.747 516 L CB -0.954 41.136 42.059 0.051 0.000 0.896 516 L HN 0.233 nan 8.230 nan 0.000 0.432 517 G N -1.048 107.773 108.800 0.035 0.000 2.432 517 G HA2 -0.248 3.712 3.960 0.001 0.000 0.219 517 G HA3 -0.248 3.712 3.960 0.001 0.000 0.219 517 G C 1.706 176.621 174.900 0.024 0.000 1.135 517 G CA 0.758 45.872 45.100 0.022 0.000 0.767 517 G HN 0.400 nan 8.290 nan 0.000 0.550 518 K N -0.021 120.398 120.400 0.031 0.000 2.057 518 K HA -0.068 4.252 4.320 0.001 0.000 0.206 518 K C 2.766 179.387 176.600 0.035 0.000 1.050 518 K CA 1.272 57.576 56.287 0.029 0.000 0.935 518 K CB -0.147 32.373 32.500 0.033 0.000 0.715 518 K HN 0.368 nan 8.250 nan 0.000 0.439 519 Q N 0.600 120.425 119.800 0.043 0.000 2.050 519 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 519 Q C 2.167 178.195 176.000 0.046 0.000 0.980 519 Q CA 1.205 57.035 55.803 0.045 0.000 0.840 519 Q CB -0.102 28.666 28.738 0.049 0.000 0.898 519 Q HN 0.287 nan 8.270 nan 0.000 0.424 520 L N 0.100 121.352 121.223 0.047 0.000 2.141 520 L HA -0.119 4.222 4.340 0.001 0.000 0.209 520 L C 2.468 179.366 176.870 0.047 0.000 1.094 520 L CA 0.750 55.624 54.840 0.057 0.000 0.763 520 L CB -0.626 41.464 42.059 0.051 0.000 0.908 520 L HN 0.221 nan 8.230 nan 0.000 0.437 521 A N 0.228 123.065 122.820 0.029 0.000 1.898 521 A HA -0.184 4.137 4.320 0.001 0.000 0.216 521 A C 2.342 179.942 177.584 0.027 0.000 1.181 521 A CA 1.345 53.393 52.037 0.019 0.000 0.620 521 A CB -0.290 18.716 19.000 0.011 0.000 0.819 521 A HN 0.260 nan 8.150 nan 0.000 0.442 522 K N -0.140 120.279 120.400 0.031 0.000 2.103 522 K HA -0.171 4.149 4.320 0.001 0.000 0.207 522 K C 2.003 178.627 176.600 0.041 0.000 1.048 522 K CA 1.764 58.070 56.287 0.032 0.000 0.930 522 K CB -0.159 32.359 32.500 0.031 0.000 0.716 522 K HN 0.453 nan 8.250 nan 0.000 0.444 523 K N 0.438 120.872 120.400 0.057 0.000 2.103 523 K HA -0.041 4.280 4.320 0.001 0.000 0.204 523 K C 2.019 178.679 176.600 0.100 0.000 1.052 523 K CA 1.012 57.345 56.287 0.077 0.000 0.945 523 K CB 0.014 32.573 32.500 0.099 0.000 0.722 523 K HN 0.080 nan 8.250 nan 0.000 0.443 524 I N 0.901 121.526 120.570 0.091 0.000 2.406 524 I HA -0.191 3.980 4.170 0.001 0.000 0.249 524 I C 2.475 178.619 176.117 0.044 0.000 1.122 524 I CA 0.792 62.135 61.300 0.072 0.000 1.431 524 I CB -0.102 37.889 38.000 -0.015 0.000 1.087 524 I HN 0.242 nan 8.210 nan 0.000 0.424 525 E N 1.804 122.023 120.200 0.032 0.000 2.068 525 E HA -0.253 4.098 4.350 0.001 0.000 0.207 525 E C -0.610 176.005 176.600 0.025 0.000 1.032 525 E CA 2.096 58.509 56.400 0.022 0.000 0.839 525 E CB -0.796 28.915 29.700 0.019 0.000 0.758 525 E HN 0.308 nan 8.360 nan 0.000 0.457 526 P HA -0.126 nan 4.420 nan 0.000 0.223 526 P C 0.489 177.807 177.300 0.030 0.000 1.151 526 P CA 1.267 64.382 63.100 0.026 0.000 0.787 526 P CB -0.078 31.637 31.700 0.025 0.000 0.788 527 E N -0.198 120.028 120.200 0.045 0.000 2.274 527 E HA -0.036 4.314 4.350 0.001 0.000 0.194 527 E C 2.012 178.635 176.600 0.039 0.000 0.996 527 E CA 0.505 56.936 56.400 0.053 0.000 0.840 527 E CB -0.400 29.358 29.700 0.096 0.000 0.772 527 E HN 0.315 nan 8.360 nan 0.000 0.491 528 L N 0.544 121.784 121.223 0.028 0.000 2.240 528 L HA -0.089 4.251 4.340 0.001 0.000 0.211 528 L C 2.146 179.023 176.870 0.012 0.000 1.106 528 L CA 0.656 55.507 54.840 0.018 0.000 0.793 528 L CB -0.207 41.859 42.059 0.012 0.000 0.927 528 L HN 0.085 nan 8.230 nan 0.000 0.446 529 E N 0.453 120.661 120.200 0.013 0.000 2.021 529 E HA -0.136 4.215 4.350 0.001 0.000 0.200 529 E C 1.372 177.976 176.600 0.005 0.000 1.015 529 E CA 1.208 57.613 56.400 0.008 0.000 0.824 529 E CB -0.260 29.445 29.700 0.009 0.000 0.762 529 E HN 0.476 nan 8.360 nan 0.000 0.454 530 G N -0.706 108.098 108.800 0.008 0.000 2.553 530 G HA2 0.095 4.056 3.960 0.001 0.000 0.278 530 G HA3 0.095 4.056 3.960 0.001 0.000 0.278 530 G C 0.687 175.589 174.900 0.004 0.000 1.349 530 G CA 0.262 45.365 45.100 0.005 0.000 1.037 530 G HN 0.295 nan 8.290 nan 0.000 0.508 531 S N -1.478 114.223 115.700 0.002 0.000 2.503 531 S HA 0.094 4.564 4.470 0.001 0.000 0.217 531 S C 1.375 175.978 174.600 0.004 0.000 0.999 531 S CA 0.559 58.759 58.200 0.000 0.000 0.914 531 S CB -0.395 62.803 63.200 -0.003 0.000 0.782 531 S HN 0.955 nan 8.310 nan 0.000 0.520 532 S N 1.827 117.532 115.700 0.008 0.000 2.572 532 S HA 0.647 5.118 4.470 0.001 0.000 0.279 532 S C 0.306 174.916 174.600 0.017 0.000 1.341 532 S CA -0.420 57.787 58.200 0.011 0.000 1.043 532 S CB 0.592 63.798 63.200 0.011 0.000 0.887 532 S HN 0.686 nan 8.310 nan 0.000 0.516 533 A N 2.447 125.278 122.820 0.019 0.000 2.477 533 A HA 0.487 4.808 4.320 0.001 0.000 0.246 533 A C 0.016 177.621 177.584 0.035 0.000 1.078 533 A CA -0.618 51.435 52.037 0.026 0.000 0.770 533 A CB -0.161 18.854 19.000 0.024 0.000 1.011 533 A HN 0.917 nan 8.150 nan 0.000 0.494 534 V N 2.949 122.893 119.914 0.051 0.000 2.383 534 V HA 0.425 4.545 4.120 0.001 0.000 0.275 534 V C 1.150 177.293 176.094 0.082 0.000 1.036 534 V CA 0.604 62.949 62.300 0.074 0.000 0.889 534 V CB 1.150 33.039 31.823 0.110 0.000 0.985 534 V HN 1.133 nan 8.190 nan 0.000 0.459 535 T N -1.482 113.107 114.554 0.058 0.000 3.111 535 T HA 0.008 4.359 4.350 0.001 0.000 0.284 535 T C 1.336 176.043 174.700 0.011 0.000 0.983 535 T CA 0.430 62.556 62.100 0.043 0.000 0.900 535 T CB 0.190 69.071 68.868 0.021 0.000 1.132 535 T HN 0.632 nan 8.240 nan 0.000 0.531 536 S N 0.558 116.235 115.700 -0.038 0.000 2.603 536 S HA 0.120 4.590 4.470 0.001 0.000 0.220 536 S C 0.629 175.021 174.600 -0.346 0.000 0.967 536 S CA -0.354 57.725 58.200 -0.201 0.000 0.920 536 S CB -0.577 62.449 63.200 -0.289 0.000 0.773 536 S HN 0.684 nan 8.310 nan 0.000 0.529 537 H N 1.460 120.534 119.070 0.007 0.000 2.915 537 H HA 0.377 4.934 4.556 0.001 0.000 0.298 537 H C -0.513 174.818 175.328 0.004 0.000 1.516 537 H CA -0.467 55.584 56.048 0.006 0.000 1.480 537 H CB 0.141 29.907 29.762 0.007 0.000 1.847 537 H HN 0.408 nan 8.280 nan 0.000 0.806 538 D N -0.763 119.729 120.400 0.154 0.000 2.362 538 D HA -0.052 4.589 4.640 0.001 0.000 0.238 538 D C 1.220 177.561 176.300 0.068 0.000 1.212 538 D CA 0.179 54.225 54.000 0.078 0.000 0.902 538 D CB 0.688 41.520 40.800 0.054 0.000 1.180 538 D HN 0.448 nan 8.370 nan 0.000 0.445 539 S N 0.049 115.772 115.700 0.039 0.000 2.423 539 S HA -0.239 4.232 4.470 0.001 0.000 0.231 539 S C 1.923 176.535 174.600 0.020 0.000 1.014 539 S CA 0.935 59.154 58.200 0.030 0.000 0.965 539 S CB -0.633 62.579 63.200 0.019 0.000 0.785 539 S HN 0.515 nan 8.310 nan 0.000 0.495 540 S N 1.576 117.282 115.700 0.010 0.000 2.345 540 S HA -0.112 4.359 4.470 0.001 0.000 0.220 540 S C 1.997 176.589 174.600 -0.013 0.000 1.031 540 S CA 1.869 60.065 58.200 -0.008 0.000 0.996 540 S CB -1.316 61.873 63.200 -0.018 0.000 0.882 540 S HN 0.683 nan 8.310 nan 0.000 0.445 541 T N 2.602 117.146 114.554 -0.017 0.000 2.665 541 T HA -0.124 4.227 4.350 0.001 0.000 0.268 541 T C 1.628 176.307 174.700 -0.036 0.000 1.035 541 T CA 1.914 63.974 62.100 -0.068 0.000 1.151 541 T CB -0.853 67.930 68.868 -0.141 0.000 0.862 541 T HN 0.597 nan 8.240 nan 0.000 0.438 542 N N 0.547 119.268 118.700 0.035 0.000 2.104 542 N HA -0.084 4.656 4.740 0.001 0.000 0.190 542 N C 2.243 177.781 175.510 0.046 0.000 1.024 542 N CA 0.926 54.014 53.050 0.063 0.000 0.853 542 N CB -0.305 38.229 38.487 0.079 0.000 1.008 542 N HN 0.430 nan 8.380 nan 0.000 0.424 543 G N 1.139 109.959 108.800 0.035 0.000 2.408 543 G HA2 -0.138 3.822 3.960 0.001 0.000 0.217 543 G HA3 -0.138 3.822 3.960 0.001 0.000 0.217 543 G C 1.514 176.450 174.900 0.060 0.000 1.150 543 G CA 0.295 45.419 45.100 0.041 0.000 0.776 543 G HN 0.119 nan 8.290 nan 0.000 0.542 544 L N 0.036 121.277 121.223 0.030 0.000 2.056 544 L HA 0.020 4.361 4.340 0.001 0.000 0.207 544 L C 2.804 179.734 176.870 0.100 0.000 1.078 544 L CA 0.664 55.532 54.840 0.047 0.000 0.749 544 L CB -0.316 41.740 42.059 -0.005 0.000 0.901 544 L HN 0.174 nan 8.230 nan 0.000 0.433 545 I N -0.928 119.673 120.570 0.053 0.000 2.226 545 I HA -0.281 3.890 4.170 0.001 0.000 0.245 545 I C 2.630 178.788 176.117 0.070 0.000 1.100 545 I CA 1.058 62.387 61.300 0.049 0.000 1.374 545 I CB -0.253 37.761 38.000 0.024 0.000 1.057 545 I HN 0.154 nan 8.210 nan 0.000 0.413 546 S N 0.509 116.259 115.700 0.082 0.000 2.370 546 S HA -0.212 4.259 4.470 0.001 0.000 0.226 546 S C 1.882 176.544 174.600 0.102 0.000 1.033 546 S CA 1.492 59.739 58.200 0.079 0.000 1.011 546 S CB -0.423 62.825 63.200 0.080 0.000 0.852 546 S HN 0.420 nan 8.310 nan 0.000 0.457 547 F N 1.954 121.902 119.950 -0.004 0.000 2.134 547 F HA -0.054 4.473 4.527 0.001 0.000 0.299 547 F C 1.835 177.632 175.800 -0.005 0.000 1.097 547 F CA 1.108 59.105 58.000 -0.005 0.000 1.264 547 F CB -0.345 38.650 39.000 -0.008 0.000 1.001 547 F HN 0.116 nan 8.300 nan 0.000 0.479 548 I N 0.414 121.033 120.570 0.082 0.000 2.163 548 I HA -0.351 3.820 4.170 0.001 0.000 0.243 548 I C 2.345 178.414 176.117 -0.080 0.000 1.085 548 I CA 1.659 62.951 61.300 -0.014 0.000 1.347 548 I CB -0.490 37.540 38.000 0.050 0.000 1.044 548 I HN 0.084 nan 8.210 nan 0.000 0.408 549 K N 0.038 120.412 120.400 -0.043 0.000 2.097 549 K HA -0.227 4.094 4.320 0.001 0.000 0.205 549 K C 2.164 178.714 176.600 -0.082 0.000 1.050 549 K CA 1.166 57.426 56.287 -0.046 0.000 0.938 549 K CB -0.194 32.298 32.500 -0.014 0.000 0.718 549 K HN 0.391 nan 8.250 nan 0.000 0.442 550 Q N 0.521 120.250 119.800 -0.119 0.000 2.119 550 Q HA -0.148 4.192 4.340 0.001 0.000 0.201 550 Q C 1.751 177.624 176.000 -0.211 0.000 0.972 550 Q CA 1.156 56.871 55.803 -0.147 0.000 0.847 550 Q CB 0.343 28.997 28.738 -0.141 0.000 0.903 550 Q HN 0.234 nan 8.270 nan 0.000 0.433 551 Q N -0.017 119.579 119.800 -0.339 0.000 2.424 551 Q HA -0.037 4.304 4.340 0.001 0.000 0.204 551 Q C 1.800 177.681 176.000 -0.198 0.000 0.933 551 Q CA 0.563 56.153 55.803 -0.355 0.000 0.929 551 Q CB 0.186 28.526 28.738 -0.662 0.000 1.037 551 Q HN 0.507 nan 8.270 nan 0.000 0.511 552 R N -0.012 120.401 120.500 -0.146 0.000 2.237 552 R HA -0.042 4.298 4.340 0.001 0.000 0.219 552 R C 0.551 176.812 176.300 -0.065 0.000 1.080 552 R CA 1.153 57.202 56.100 -0.086 0.000 0.995 552 R CB 0.033 30.297 30.300 -0.060 0.000 0.875 552 R HN -0.029 nan 8.270 nan 0.000 0.462 553 D N 1.069 121.427 120.400 -0.071 0.000 2.271 553 D HA -0.002 4.639 4.640 0.001 0.000 0.206 553 D C 0.065 176.335 176.300 -0.049 0.000 0.967 553 D CA 0.709 54.678 54.000 -0.052 0.000 0.867 553 D CB -0.014 40.757 40.800 -0.048 0.000 0.960 553 D HN 0.109 nan 8.370 nan 0.000 0.509 554 T N 1.743 116.258 114.554 -0.065 0.000 2.905 554 T HA -0.004 4.347 4.350 0.001 0.000 0.299 554 T C 0.482 175.160 174.700 -0.036 0.000 1.024 554 T CA 0.373 62.441 62.100 -0.054 0.000 1.151 554 T CB 0.710 69.536 68.868 -0.071 0.000 0.987 554 T HN -0.159 nan 8.240 nan 0.000 0.535 555 K N 3.471 123.855 120.400 -0.026 0.000 2.234 555 K HA 0.492 4.813 4.320 0.001 0.000 0.277 555 K C -0.214 176.378 176.600 -0.013 0.000 1.038 555 K CA -0.265 56.012 56.287 -0.017 0.000 0.888 555 K CB 0.514 33.006 32.500 -0.013 0.000 1.091 555 K HN 0.456 nan 8.250 nan 0.000 0.467 556 L N 0.000 121.217 121.223 -0.009 0.000 2.949 556 L HA 0.000 4.341 4.340 0.001 0.000 0.249 556 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 556 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 556 L HN 0.000 nan 8.230 nan 0.000 0.502