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 1u0g_1_A 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 0.000 177.631 177.584 0.078 0.000 1.274 1 A CA 0.000 52.088 52.037 0.085 0.000 0.836 1 A CB 0.000 19.091 19.000 0.152 0.000 0.831 2 A N 0.855 123.712 122.820 0.062 0.000 1.940 2 A HA 0.055 4.416 4.320 0.069 0.000 0.219 2 A C 1.928 179.498 177.584 -0.023 0.000 1.176 2 A CA 2.258 54.308 52.037 0.023 0.000 0.631 2 A CB -0.538 18.472 19.000 0.017 0.000 0.814 2 A HN 1.860 nan 8.150 nan 0.000 0.446 3 L N 0.456 121.625 121.223 -0.091 0.000 1.994 3 L HA -0.133 4.248 4.340 0.069 0.000 0.208 3 L C 2.663 179.318 176.870 -0.359 0.000 1.071 3 L CA 3.031 57.664 54.840 -0.345 0.000 0.745 3 L CB -1.043 40.588 42.059 -0.714 0.000 0.892 3 L HN 0.527 nan 8.230 nan 0.000 0.431 4 T N -3.311 111.121 114.554 -0.204 0.000 3.035 4 T HA -0.110 4.282 4.350 0.069 0.000 0.268 4 T C 1.921 176.720 174.700 0.165 0.000 1.109 4 T CA 0.910 63.051 62.100 0.068 0.000 1.119 4 T CB -0.462 68.507 68.868 0.168 0.000 0.900 4 T HN 0.351 nan 8.240 nan 0.000 0.503 5 R N 1.207 121.760 120.500 0.089 0.000 2.275 5 R HA 0.171 4.552 4.340 0.069 0.000 0.199 5 R C 0.912 177.268 176.300 0.093 0.000 0.989 5 R CA -0.053 56.099 56.100 0.086 0.000 1.016 5 R CB -0.079 30.254 30.300 0.055 0.000 0.918 5 R HN 0.353 nan 8.270 nan 0.000 0.473 6 N N 1.563 120.326 118.700 0.105 0.000 2.470 6 N HA 0.007 4.789 4.740 0.069 0.000 0.268 6 N C -2.035 173.565 175.510 0.151 0.000 1.136 6 N CA -1.454 51.661 53.050 0.108 0.000 0.961 6 N CB 1.551 40.090 38.487 0.086 0.000 1.067 6 N HN -0.163 nan 8.380 nan 0.000 0.468 7 P HA -0.053 nan 4.420 nan 0.000 0.218 7 P C 0.776 178.126 177.300 0.084 0.000 1.149 7 P CA 1.122 64.272 63.100 0.083 0.000 0.817 7 P CB 0.460 32.192 31.700 0.054 0.000 0.785 8 Q N -1.936 117.918 119.800 0.090 0.000 2.172 8 Q HA -0.074 4.307 4.340 0.069 0.000 0.200 8 Q C 1.820 177.892 176.000 0.119 0.000 0.964 8 Q CA 1.114 56.963 55.803 0.078 0.000 0.855 8 Q CB -1.111 27.661 28.738 0.057 0.000 0.918 8 Q HN 0.213 nan 8.270 nan 0.000 0.444 9 F N 0.904 120.868 119.950 0.022 0.000 2.113 9 F HA -0.175 4.394 4.527 0.071 0.000 0.297 9 F C 1.922 177.758 175.800 0.061 0.000 1.103 9 F CA 1.497 59.519 58.000 0.036 0.000 1.248 9 F CB -0.121 38.888 39.000 0.016 0.000 0.999 9 F HN 0.045 nan 8.300 nan 0.000 0.475 10 Q N 0.259 120.084 119.800 0.042 0.000 2.096 10 Q HA -0.268 4.114 4.340 0.069 0.000 0.204 10 Q C 2.293 178.259 176.000 -0.056 0.000 0.982 10 Q CA 2.139 57.919 55.803 -0.039 0.000 0.850 10 Q CB -0.310 28.467 28.738 0.065 0.000 0.901 10 Q HN 0.429 nan 8.270 nan 0.000 0.422 11 K N 0.503 120.903 120.400 0.000 0.000 2.057 11 K HA -0.190 4.172 4.320 0.069 0.000 0.207 11 K C 2.014 178.655 176.600 0.068 0.000 1.049 11 K CA 0.995 57.306 56.287 0.041 0.000 0.931 11 K CB -0.127 32.401 32.500 0.045 0.000 0.714 11 K HN 0.133 nan 8.250 nan 0.000 0.440 12 L N 1.180 122.407 121.223 0.007 0.000 2.046 12 L HA -0.145 4.237 4.340 0.069 0.000 0.208 12 L C 2.168 179.106 176.870 0.113 0.000 1.077 12 L CA 1.278 56.160 54.840 0.071 0.000 0.747 12 L CB -0.448 41.628 42.059 0.028 0.000 0.896 12 L HN 0.231 nan 8.230 nan 0.000 0.432 13 L N -0.520 120.597 121.223 -0.178 0.000 2.046 13 L HA -0.183 4.198 4.340 0.069 0.000 0.208 13 L C 2.490 179.368 176.870 0.014 0.000 1.077 13 L CA 1.728 56.454 54.840 -0.190 0.000 0.747 13 L CB -0.597 41.203 42.059 -0.431 0.000 0.896 13 L HN 0.345 nan 8.230 nan 0.000 0.432 14 E N -1.350 118.867 120.200 0.029 0.000 2.110 14 E HA -0.290 4.101 4.350 0.069 0.000 0.193 14 E C 1.962 178.633 176.600 0.117 0.000 0.988 14 E CA 1.431 57.867 56.400 0.058 0.000 0.804 14 E CB -0.544 29.184 29.700 0.047 0.000 0.745 14 E HN 0.550 nan 8.360 nan 0.000 0.458 15 W N 0.091 121.415 121.300 0.041 0.000 2.358 15 W HA -0.209 4.492 4.660 0.069 0.000 0.303 15 W C 2.501 179.087 176.519 0.113 0.000 1.208 15 W CA 2.326 59.717 57.345 0.076 0.000 1.274 15 W CB -0.565 28.952 29.460 0.096 0.000 1.138 15 W HN 0.358 nan 8.180 nan 0.000 0.515 16 H N -0.133 119.190 119.070 0.422 0.000 2.290 16 H HA -0.151 4.447 4.556 0.070 0.000 0.298 16 H C 2.338 177.604 175.328 -0.103 0.000 1.087 16 H CA 2.712 58.875 56.048 0.191 0.000 1.291 16 H CB -0.272 29.430 29.762 -0.100 0.000 1.369 16 H HN -0.030 nan 8.280 nan 0.000 0.492 17 R N -0.276 120.222 120.500 -0.004 0.000 2.103 17 R HA -0.120 4.262 4.340 0.069 0.000 0.242 17 R C 2.476 178.665 176.300 -0.186 0.000 1.142 17 R CA 1.470 57.518 56.100 -0.087 0.000 0.960 17 R CB -0.299 29.990 30.300 -0.018 0.000 0.858 17 R HN 0.481 nan 8.270 nan 0.000 0.439 18 A N -0.329 122.356 122.820 -0.225 0.000 2.021 18 A HA -0.006 4.355 4.320 0.069 0.000 0.216 18 A C 1.239 178.588 177.584 -0.390 0.000 1.163 18 A CA 1.235 53.108 52.037 -0.273 0.000 0.676 18 A CB 0.037 18.882 19.000 -0.259 0.000 0.818 18 A HN 0.352 nan 8.150 nan 0.000 0.453 19 N N -1.334 117.012 118.700 -0.590 0.000 2.297 19 N HA -0.014 4.767 4.740 0.069 0.000 0.208 19 N C 1.618 176.862 175.510 -0.444 0.000 1.176 19 N CA 0.705 53.321 53.050 -0.723 0.000 0.882 19 N CB 0.375 37.856 38.487 -1.677 0.000 1.134 19 N HN 0.406 nan 8.380 nan 0.000 0.489 20 S N 0.896 116.362 115.700 -0.390 0.000 2.382 20 S HA -0.089 4.422 4.470 0.069 0.000 0.228 20 S C 2.094 176.656 174.600 -0.062 0.000 1.027 20 S CA 1.005 59.083 58.200 -0.203 0.000 0.991 20 S CB -0.456 62.242 63.200 -0.837 0.000 0.823 20 S HN 0.279 nan 8.310 nan 0.000 0.469 21 A N 2.013 124.754 122.820 -0.131 0.000 2.131 21 A HA -0.027 4.335 4.320 0.069 0.000 0.220 21 A C 1.813 179.396 177.584 -0.002 0.000 1.158 21 A CA 1.494 53.506 52.037 -0.042 0.000 0.665 21 A CB -0.879 18.081 19.000 -0.068 0.000 0.795 21 A HN 0.748 nan 8.150 nan 0.000 0.460 22 N N -1.018 117.672 118.700 -0.017 0.000 2.353 22 N HA 0.235 5.017 4.740 0.069 0.000 0.185 22 N C -0.315 175.237 175.510 0.071 0.000 1.098 22 N CA -0.114 52.943 53.050 0.011 0.000 0.872 22 N CB 0.153 38.622 38.487 -0.029 0.000 0.970 22 N HN 0.376 nan 8.380 nan 0.000 0.467 23 L N 1.769 123.069 121.223 0.129 0.000 2.315 23 L HA 0.248 4.629 4.340 0.069 0.000 0.283 23 L C -0.185 176.780 176.870 0.159 0.000 1.089 23 L CA 0.002 54.954 54.840 0.187 0.000 0.833 23 L CB 0.486 42.737 42.059 0.319 0.000 1.170 23 L HN -0.046 nan 8.230 nan 0.000 0.442 24 K N 5.507 125.982 120.400 0.125 0.000 2.545 24 K HA 0.297 4.658 4.320 0.069 0.000 0.252 24 K C 0.596 177.268 176.600 0.120 0.000 0.948 24 K CA -0.572 55.782 56.287 0.113 0.000 0.827 24 K CB 2.345 34.898 32.500 0.088 0.000 1.128 24 K HN 0.494 nan 8.250 nan 0.000 0.429 25 L N 1.224 122.532 121.223 0.140 0.000 2.043 25 L HA -0.205 4.177 4.340 0.069 0.000 0.212 25 L C 2.528 179.556 176.870 0.263 0.000 1.075 25 L CA 1.652 56.611 54.840 0.199 0.000 0.752 25 L CB -0.320 41.862 42.059 0.205 0.000 0.891 25 L HN 0.618 nan 8.230 nan 0.000 0.432 26 R N 0.157 120.759 120.500 0.171 0.000 2.083 26 R HA -0.193 4.188 4.340 0.069 0.000 0.237 26 R C 2.221 178.614 176.300 0.155 0.000 1.137 26 R CA 1.859 58.047 56.100 0.145 0.000 0.951 26 R CB -0.106 30.241 30.300 0.080 0.000 0.851 26 R HN 0.483 nan 8.270 nan 0.000 0.434 27 E N 0.142 120.411 120.200 0.115 0.000 2.107 27 E HA -0.161 4.230 4.350 0.069 0.000 0.191 27 E C 2.102 178.744 176.600 0.069 0.000 0.982 27 E CA 0.840 57.291 56.400 0.085 0.000 0.809 27 E CB -0.042 29.698 29.700 0.066 0.000 0.756 27 E HN 0.320 nan 8.360 nan 0.000 0.459 28 L N -0.012 121.242 121.223 0.051 0.000 2.046 28 L HA -0.180 4.202 4.340 0.069 0.000 0.208 28 L C 2.232 179.020 176.870 -0.136 0.000 1.077 28 L CA 1.200 55.998 54.840 -0.070 0.000 0.747 28 L CB -0.331 41.628 42.059 -0.167 0.000 0.896 28 L HN 0.095 nan 8.230 nan 0.000 0.432 29 F N -0.116 119.831 119.950 -0.005 0.000 2.163 29 F HA -0.154 4.415 4.527 0.068 0.000 0.297 29 F C 2.693 178.500 175.800 0.012 0.000 1.094 29 F CA 1.018 59.019 58.000 0.002 0.000 1.290 29 F CB -0.226 38.771 39.000 -0.005 0.000 1.017 29 F HN 0.011 nan 8.300 nan 0.000 0.483 30 E N 0.176 120.485 120.200 0.181 0.000 2.118 30 E HA -0.212 4.179 4.350 0.069 0.000 0.195 30 E C 2.314 178.955 176.600 0.069 0.000 0.992 30 E CA 1.284 57.747 56.400 0.105 0.000 0.804 30 E CB -0.525 29.222 29.700 0.079 0.000 0.741 30 E HN 0.380 nan 8.360 nan 0.000 0.458 31 A N 0.780 123.630 122.820 0.049 0.000 2.123 31 A HA -0.073 4.289 4.320 0.069 0.000 0.214 31 A C 0.626 178.225 177.584 0.025 0.000 1.152 31 A CA 0.617 52.672 52.037 0.031 0.000 0.728 31 A CB 0.250 19.264 19.000 0.023 0.000 0.814 31 A HN 0.037 nan 8.150 nan 0.000 0.464 32 D N -1.728 118.683 120.400 0.017 0.000 2.358 32 D HA 0.381 5.063 4.640 0.069 0.000 0.253 32 D C -2.374 173.954 176.300 0.046 0.000 1.288 32 D CA -1.742 52.268 54.000 0.017 0.000 0.950 32 D CB 1.372 42.161 40.800 -0.017 0.000 1.197 32 D HN -0.114 nan 8.370 nan 0.000 0.550 33 P HA -0.061 nan 4.420 nan 0.000 0.221 33 P C 0.576 177.941 177.300 0.108 0.000 1.145 33 P CA 0.756 63.910 63.100 0.089 0.000 0.795 33 P CB 0.399 32.138 31.700 0.065 0.000 0.775 34 E N -1.170 119.083 120.200 0.089 0.000 2.437 34 E HA 0.047 4.438 4.350 0.069 0.000 0.189 34 E C 1.691 178.365 176.600 0.123 0.000 1.054 34 E CA -0.097 56.363 56.400 0.100 0.000 0.874 34 E CB -0.148 29.587 29.700 0.059 0.000 1.011 34 E HN 0.283 nan 8.360 nan 0.000 0.474 35 R N 0.068 120.638 120.500 0.117 0.000 2.080 35 R HA -0.169 4.212 4.340 0.069 0.000 0.236 35 R C 2.095 178.514 176.300 0.197 0.000 1.137 35 R CA 1.347 57.495 56.100 0.080 0.000 0.943 35 R CB -0.287 29.804 30.300 -0.350 0.000 0.846 35 R HN 0.162 nan 8.270 nan 0.000 0.431 36 F N 1.580 121.608 119.950 0.131 0.000 2.095 36 F HA -0.215 4.353 4.527 0.069 0.000 0.298 36 F C 1.588 177.424 175.800 0.059 0.000 1.104 36 F CA 2.254 60.331 58.000 0.127 0.000 1.232 36 F CB -0.491 38.595 39.000 0.143 0.000 0.987 36 F HN 0.135 nan 8.300 nan 0.000 0.475 37 N N 0.055 118.784 118.700 0.047 0.000 2.104 37 N HA -0.228 4.554 4.740 0.069 0.000 0.190 37 N C 1.079 176.470 175.510 -0.198 0.000 1.024 37 N CA 1.629 54.622 53.050 -0.095 0.000 0.853 37 N CB -0.383 38.136 38.487 0.054 0.000 1.008 37 N HN 0.475 nan 8.380 nan 0.000 0.424 38 N N -0.880 117.726 118.700 -0.157 0.000 2.412 38 N HA 0.068 4.849 4.740 0.069 0.000 0.184 38 N C -0.414 174.712 175.510 -0.640 0.000 1.101 38 N CA 0.268 53.118 53.050 -0.333 0.000 0.881 38 N CB 0.412 38.708 38.487 -0.319 0.000 0.969 38 N HN 0.117 nan 8.380 nan 0.000 0.459 39 F N 0.423 120.116 119.950 -0.428 0.000 2.818 39 F HA 0.309 4.877 4.527 0.068 0.000 0.369 39 F C -0.009 175.014 175.800 -1.296 0.000 1.327 39 F CA -0.714 56.778 58.000 -0.846 0.000 1.211 39 F CB 0.443 39.059 39.000 -0.641 0.000 1.036 39 F HN -0.164 nan 8.300 nan 0.000 0.510 40 S N -0.022 115.276 115.700 -0.670 0.000 2.579 40 S HA 0.863 5.375 4.470 0.069 0.000 0.272 40 S C -1.275 173.268 174.600 -0.096 0.000 1.141 40 S CA -0.826 57.120 58.200 -0.423 0.000 0.843 40 S CB 2.220 64.995 63.200 -0.709 0.000 1.122 40 S HN 0.119 nan 8.310 nan 0.000 0.468 41 L N 2.190 123.459 121.223 0.076 0.000 2.376 41 L HA 0.545 4.926 4.340 0.069 0.000 0.275 41 L C -0.702 176.236 176.870 0.114 0.000 0.987 41 L CA -0.751 54.160 54.840 0.119 0.000 0.828 41 L CB 1.801 43.978 42.059 0.197 0.000 1.249 41 L HN 0.728 nan 8.230 nan 0.000 0.409 42 N N 4.931 123.696 118.700 0.108 0.000 2.527 42 N HA 0.380 5.162 4.740 0.069 0.000 0.236 42 N C -1.134 174.479 175.510 0.172 0.000 0.999 42 N CA -0.320 52.827 53.050 0.161 0.000 0.935 42 N CB 0.802 39.391 38.487 0.170 0.000 1.132 42 N HN 0.537 nan 8.380 nan 0.000 0.511 43 L N 2.575 123.885 121.223 0.144 0.000 2.265 43 L HA 0.324 4.705 4.340 0.069 0.000 0.288 43 L C 0.538 177.346 176.870 -0.103 0.000 1.058 43 L CA -0.773 54.126 54.840 0.097 0.000 0.809 43 L CB 0.669 42.786 42.059 0.097 0.000 1.179 43 L HN 0.381 nan 8.230 nan 0.000 0.429 44 N N 1.482 120.079 118.700 -0.171 0.000 2.462 44 N HA 0.100 4.882 4.740 0.069 0.000 0.242 44 N C 0.858 176.153 175.510 -0.358 0.000 1.010 44 N CA -0.311 52.399 53.050 -0.567 0.000 0.939 44 N CB 1.320 39.518 38.487 -0.483 0.000 1.127 44 N HN 0.661 nan 8.380 nan 0.000 0.509 45 T N 0.452 114.609 114.554 -0.662 0.000 3.100 45 T HA 0.084 4.475 4.350 0.069 0.000 0.253 45 T C 0.425 174.835 174.700 -0.484 0.000 1.118 45 T CA 0.386 61.888 62.100 -0.997 0.000 1.058 45 T CB -0.531 67.701 68.868 -1.060 0.000 0.953 45 T HN 0.701 nan 8.240 nan 0.000 0.515 46 N N 0.243 118.701 118.700 -0.403 0.000 2.936 46 N HA -0.178 4.603 4.740 0.069 0.000 0.236 46 N C -0.268 174.766 175.510 -0.794 0.000 0.930 46 N CA 1.364 54.139 53.050 -0.458 0.000 0.966 46 N CB -1.357 36.914 38.487 -0.360 0.000 1.090 46 N HN 0.590 nan 8.380 nan 0.000 0.592 47 H N -0.707 118.103 119.070 -0.433 0.000 2.651 47 H HA 0.534 5.132 4.556 0.069 0.000 0.241 47 H C 0.937 176.100 175.328 -0.275 0.000 1.225 47 H CA 0.542 56.299 56.048 -0.485 0.000 0.942 47 H CB 0.442 29.552 29.762 -1.085 0.000 1.996 47 H HN 0.436 nan 8.280 nan 0.000 0.600 48 G N 0.510 109.248 108.800 -0.105 0.000 2.428 48 G HA2 -0.091 3.910 3.960 0.069 0.000 0.681 48 G HA3 -0.091 3.910 3.960 0.069 0.000 0.681 48 G C -1.378 173.509 174.900 -0.022 0.000 1.340 48 G CA -1.027 44.093 45.100 0.034 0.000 0.915 48 G HN 0.362 nan 8.290 nan 0.000 0.645 49 H N -0.579 118.488 119.070 -0.005 0.000 2.502 49 H HA 0.641 5.238 4.556 0.069 0.000 0.338 49 H C -0.124 175.244 175.328 0.066 0.000 1.155 49 H CA -0.267 55.782 56.048 0.003 0.000 1.237 49 H CB 1.972 31.752 29.762 0.030 0.000 1.534 49 H HN 0.381 nan 8.280 nan 0.000 0.523 50 I N 3.613 124.272 120.570 0.149 0.000 2.439 50 I HA 0.055 4.266 4.170 0.069 0.000 0.285 50 I C -0.767 175.470 176.117 0.202 0.000 1.021 50 I CA -0.696 60.724 61.300 0.199 0.000 1.091 50 I CB 1.808 39.878 38.000 0.117 0.000 1.242 50 I HN 0.140 nan 8.210 nan 0.000 0.439 51 L N 8.683 130.046 121.223 0.235 0.000 2.264 51 L HA 0.481 4.863 4.340 0.069 0.000 0.289 51 L C -0.612 176.403 176.870 0.241 0.000 1.044 51 L CA -0.112 54.861 54.840 0.221 0.000 0.807 51 L CB 1.322 43.519 42.059 0.231 0.000 1.192 51 L HN 0.342 nan 8.230 nan 0.000 0.425 52 V N 4.864 124.910 119.914 0.221 0.000 2.277 52 V HA 0.271 4.432 4.120 0.069 0.000 0.269 52 V C -0.408 175.855 176.094 0.281 0.000 1.036 52 V CA -0.559 61.897 62.300 0.260 0.000 0.821 52 V CB 0.744 32.708 31.823 0.235 0.000 1.052 52 V HN 0.744 nan 8.190 nan 0.000 0.462 53 D N 4.211 124.776 120.400 0.274 0.000 2.428 53 D HA 0.191 4.872 4.640 0.069 0.000 0.221 53 D C 0.276 176.734 176.300 0.263 0.000 1.123 53 D CA -0.496 53.628 54.000 0.207 0.000 0.869 53 D CB 0.787 41.782 40.800 0.324 0.000 1.032 53 D HN 0.641 nan 8.370 nan 0.000 0.506 54 Y N 1.448 121.855 120.300 0.178 0.000 2.658 54 Y HA 0.231 4.822 4.550 0.070 0.000 0.276 54 Y C 1.562 177.580 175.900 0.198 0.000 1.167 54 Y CA -0.216 58.001 58.100 0.195 0.000 1.230 54 Y CB -0.355 38.215 38.460 0.182 0.000 1.144 54 Y HN 0.221 nan 8.280 nan 0.000 0.529 55 S N 0.258 115.973 115.700 0.026 0.000 2.453 55 S HA -0.053 4.459 4.470 0.069 0.000 0.231 55 S C 1.088 175.791 174.600 0.170 0.000 1.005 55 S CA 0.284 58.492 58.200 0.012 0.000 0.949 55 S CB -0.294 62.995 63.200 0.149 0.000 0.774 55 S HN 0.502 nan 8.310 nan 0.000 0.510 56 K N 1.949 122.520 120.400 0.284 0.000 2.745 56 K HA 0.261 4.622 4.320 0.069 0.000 0.223 56 K C -0.433 176.300 176.600 0.222 0.000 1.057 56 K CA -0.128 56.336 56.287 0.294 0.000 1.217 56 K CB -0.193 32.387 32.500 0.134 0.000 0.993 56 K HN 0.380 nan 8.250 nan 0.000 0.478 57 N N 0.775 119.598 118.700 0.206 0.000 2.404 57 N HA 0.250 5.032 4.740 0.069 0.000 0.297 57 N C -0.197 175.455 175.510 0.237 0.000 1.163 57 N CA -0.562 52.665 53.050 0.295 0.000 0.864 57 N CB 1.522 40.233 38.487 0.375 0.000 1.247 57 N HN 0.017 nan 8.380 nan 0.000 0.510 58 L N 1.882 123.355 121.223 0.416 0.000 2.437 58 L HA 0.168 4.550 4.340 0.069 0.000 0.243 58 L C -0.085 177.043 176.870 0.429 0.000 1.346 58 L CA -0.325 54.775 54.840 0.434 0.000 1.233 58 L CB -0.620 41.768 42.059 0.549 0.000 1.436 58 L HN 0.230 nan 8.230 nan 0.000 0.416 59 V N -1.854 118.113 119.914 0.087 0.000 3.114 59 V HA 0.755 4.916 4.120 0.069 0.000 0.308 59 V C -0.851 175.116 176.094 -0.211 0.000 1.168 59 V CA -0.837 61.384 62.300 -0.133 0.000 1.015 59 V CB 2.218 33.913 31.823 -0.212 0.000 1.050 59 V HN 0.446 nan 8.190 nan 0.000 0.433 60 N N 0.676 119.282 118.700 -0.157 0.000 3.343 60 N HA 0.432 5.213 4.740 0.069 0.000 0.330 60 N C 0.563 176.155 175.510 0.137 0.000 1.560 60 N CA -0.405 52.627 53.050 -0.030 0.000 0.752 60 N CB 1.160 39.650 38.487 0.005 0.000 1.863 60 N HN 0.725 nan 8.380 nan 0.000 0.636 61 K N -0.023 120.492 120.400 0.192 0.000 2.020 61 K HA -0.179 4.182 4.320 0.069 0.000 0.212 61 K C 1.140 177.686 176.600 -0.090 0.000 1.050 61 K CA 2.112 58.436 56.287 0.061 0.000 0.929 61 K CB -0.183 32.332 32.500 0.025 0.000 0.714 61 K HN 0.639 nan 8.250 nan 0.000 0.443 62 E N -0.010 120.095 120.200 -0.157 0.000 2.106 62 E HA -0.149 4.242 4.350 0.069 0.000 0.192 62 E C 2.035 178.343 176.600 -0.487 0.000 0.984 62 E CA 1.295 57.523 56.400 -0.287 0.000 0.806 62 E CB -0.077 29.446 29.700 -0.296 0.000 0.750 62 E HN 0.078 nan 8.360 nan 0.000 0.458 63 V N 1.414 120.946 119.914 -0.636 0.000 2.295 63 V HA -0.275 3.886 4.120 0.069 0.000 0.246 63 V C 2.301 178.077 176.094 -0.531 0.000 1.049 63 V CA 1.572 63.388 62.300 -0.807 0.000 1.024 63 V CB -0.389 30.828 31.823 -1.009 0.000 0.648 63 V HN 0.323 nan 8.190 nan 0.000 0.447 64 M N -0.576 118.830 119.600 -0.324 0.000 2.117 64 M HA -0.199 4.322 4.480 0.069 0.000 0.262 64 M C 2.228 178.413 176.300 -0.192 0.000 1.065 64 M CA 1.628 56.806 55.300 -0.204 0.000 1.114 64 M CB -1.340 31.233 32.600 -0.046 0.000 1.361 64 M HN 0.432 nan 8.290 nan 0.000 0.408 65 Q N -0.430 119.256 119.800 -0.189 0.000 2.061 65 Q HA -0.149 4.233 4.340 0.069 0.000 0.204 65 Q C 2.165 178.069 176.000 -0.159 0.000 0.984 65 Q CA 1.545 57.254 55.803 -0.157 0.000 0.846 65 Q CB -0.204 28.448 28.738 -0.143 0.000 0.902 65 Q HN 0.506 nan 8.270 nan 0.000 0.421 66 M N 0.092 119.565 119.600 -0.212 0.000 2.159 66 M HA -0.180 4.342 4.480 0.069 0.000 0.263 66 M C 2.119 178.341 176.300 -0.131 0.000 1.063 66 M CA 1.271 56.466 55.300 -0.175 0.000 1.110 66 M CB -0.182 32.275 32.600 -0.239 0.000 1.374 66 M HN 0.237 nan 8.290 nan 0.000 0.411 67 L N -0.813 120.306 121.223 -0.173 0.000 2.056 67 L HA -0.181 4.200 4.340 0.069 0.000 0.207 67 L C 2.391 179.206 176.870 -0.092 0.000 1.078 67 L CA 0.869 55.636 54.840 -0.121 0.000 0.749 67 L CB -0.576 41.378 42.059 -0.174 0.000 0.901 67 L HN 0.108 nan 8.230 nan 0.000 0.433 68 V N -0.490 119.360 119.914 -0.108 0.000 2.343 68 V HA -0.230 3.931 4.120 0.069 0.000 0.247 68 V C 2.518 178.570 176.094 -0.070 0.000 1.051 68 V CA 1.526 63.773 62.300 -0.088 0.000 1.036 68 V CB -0.469 31.297 31.823 -0.095 0.000 0.654 68 V HN 0.425 nan 8.190 nan 0.000 0.451 69 E N -0.174 119.985 120.200 -0.068 0.000 2.077 69 E HA -0.226 4.165 4.350 0.069 0.000 0.193 69 E C 2.140 178.722 176.600 -0.030 0.000 0.989 69 E CA 1.159 57.530 56.400 -0.049 0.000 0.800 69 E CB -0.405 29.267 29.700 -0.047 0.000 0.746 69 E HN 0.446 nan 8.360 nan 0.000 0.452 70 L N 1.146 122.358 121.223 -0.019 0.000 2.017 70 L HA -0.123 4.258 4.340 0.069 0.000 0.208 70 L C 2.269 179.129 176.870 -0.017 0.000 1.073 70 L CA 2.170 57.016 54.840 0.009 0.000 0.745 70 L CB -0.959 41.131 42.059 0.051 0.000 0.894 70 L HN 0.043 nan 8.230 nan 0.000 0.432 71 A N -0.486 122.311 122.820 -0.037 0.000 1.917 71 A HA -0.260 4.101 4.320 0.069 0.000 0.219 71 A C 2.290 179.849 177.584 -0.041 0.000 1.182 71 A CA 2.144 54.153 52.037 -0.048 0.000 0.633 71 A CB -0.563 18.408 19.000 -0.049 0.000 0.819 71 A HN 0.543 nan 8.150 nan 0.000 0.448 72 K N -0.645 119.730 120.400 -0.042 0.000 2.026 72 K HA -0.121 4.240 4.320 0.069 0.000 0.208 72 K C 2.390 178.971 176.600 -0.031 0.000 1.048 72 K CA 1.454 57.717 56.287 -0.041 0.000 0.929 72 K CB -0.457 32.017 32.500 -0.045 0.000 0.713 72 K HN 0.424 nan 8.250 nan 0.000 0.439 73 S N 0.634 116.321 115.700 -0.023 0.000 2.419 73 S HA -0.072 4.439 4.470 0.069 0.000 0.233 73 S C 1.691 176.283 174.600 -0.015 0.000 1.016 73 S CA 0.929 59.122 58.200 -0.012 0.000 0.974 73 S CB 0.039 63.241 63.200 0.003 0.000 0.786 73 S HN 0.173 nan 8.310 nan 0.000 0.492 74 R N 0.227 120.713 120.500 -0.024 0.000 2.310 74 R HA 0.174 4.555 4.340 0.069 0.000 0.202 74 R C 1.362 177.643 176.300 -0.031 0.000 0.933 74 R CA 0.643 56.722 56.100 -0.034 0.000 1.054 74 R CB -0.686 29.579 30.300 -0.059 0.000 0.985 74 R HN 0.480 nan 8.270 nan 0.000 0.489 75 G N 1.000 109.784 108.800 -0.026 0.000 2.225 75 G HA2 -0.249 3.752 3.960 0.069 0.000 0.264 75 G HA3 -0.249 3.752 3.960 0.069 0.000 0.264 75 G C 0.874 175.770 174.900 -0.006 0.000 1.060 75 G CA 0.354 45.444 45.100 -0.018 0.000 0.833 75 G HN 0.190 nan 8.290 nan 0.000 0.498 76 V N -0.239 119.669 119.914 -0.011 0.000 2.295 76 V HA -0.201 3.960 4.120 0.069 0.000 0.246 76 V C 2.652 178.778 176.094 0.054 0.000 1.049 76 V CA 2.902 65.219 62.300 0.028 0.000 1.024 76 V CB -0.431 31.408 31.823 0.027 0.000 0.648 76 V HN 0.685 nan 8.190 nan 0.000 0.447 77 E N 0.166 120.349 120.200 -0.029 0.000 2.051 77 E HA -0.215 4.176 4.350 0.069 0.000 0.192 77 E C 2.335 178.884 176.600 -0.083 0.000 0.991 77 E CA 1.373 57.711 56.400 -0.104 0.000 0.799 77 E CB -0.373 29.248 29.700 -0.132 0.000 0.748 77 E HN 0.602 nan 8.360 nan 0.000 0.449 78 A N 1.491 124.287 122.820 -0.039 0.000 1.902 78 A HA -0.136 4.226 4.320 0.069 0.000 0.217 78 A C 2.397 180.005 177.584 0.040 0.000 1.181 78 A CA 1.772 53.797 52.037 -0.020 0.000 0.623 78 A CB -0.684 18.309 19.000 -0.012 0.000 0.818 78 A HN 0.299 nan 8.150 nan 0.000 0.443 79 A N -0.313 122.573 122.820 0.109 0.000 1.902 79 A HA -0.171 4.190 4.320 0.069 0.000 0.217 79 A C 2.273 180.105 177.584 0.414 0.000 1.181 79 A CA 1.730 53.916 52.037 0.249 0.000 0.623 79 A CB -0.551 18.586 19.000 0.227 0.000 0.818 79 A HN 0.563 nan 8.150 nan 0.000 0.443 80 R N -0.201 120.516 120.500 0.362 0.000 2.080 80 R HA -0.205 4.176 4.340 0.069 0.000 0.236 80 R C 1.455 177.721 176.300 -0.056 0.000 1.137 80 R CA 2.135 58.287 56.100 0.086 0.000 0.943 80 R CB -0.549 29.589 30.300 -0.271 0.000 0.846 80 R HN 0.432 nan 8.270 nan 0.000 0.431 81 D N 0.150 120.473 120.400 -0.128 0.000 2.123 81 D HA -0.149 4.532 4.640 0.069 0.000 0.196 81 D C 1.600 177.884 176.300 -0.026 0.000 0.992 81 D CA 1.455 55.371 54.000 -0.141 0.000 0.833 81 D CB -0.523 40.185 40.800 -0.152 0.000 0.954 81 D HN 0.455 nan 8.370 nan 0.000 0.455 82 N N -0.137 118.575 118.700 0.021 0.000 2.120 82 N HA -0.122 4.659 4.740 0.069 0.000 0.188 82 N C 1.879 177.398 175.510 0.015 0.000 1.024 82 N CA 0.727 53.797 53.050 0.032 0.000 0.852 82 N CB -0.086 38.445 38.487 0.073 0.000 1.003 82 N HN 0.112 nan 8.380 nan 0.000 0.424 83 M N 0.232 119.853 119.600 0.036 0.000 2.073 83 M HA -0.201 4.320 4.480 0.069 0.000 0.258 83 M C 1.277 177.466 176.300 -0.185 0.000 1.070 83 M CA 1.768 57.002 55.300 -0.109 0.000 1.103 83 M CB -0.162 32.291 32.600 -0.246 0.000 1.321 83 M HN 0.060 nan 8.290 nan 0.000 0.405 84 F N 0.530 120.310 119.950 -0.284 0.000 2.269 84 F HA -0.146 4.424 4.527 0.071 0.000 0.301 84 F C 2.663 178.318 175.800 -0.242 0.000 1.082 84 F CA 1.656 59.489 58.000 -0.279 0.000 1.360 84 F CB -0.510 38.325 39.000 -0.274 0.000 1.041 84 F HN 0.400 nan 8.300 nan 0.000 0.512 85 S N -1.282 114.395 115.700 -0.039 0.000 2.575 85 S HA 0.383 4.895 4.470 0.069 0.000 0.215 85 S C 1.624 176.139 174.600 -0.142 0.000 0.966 85 S CA 0.300 58.449 58.200 -0.085 0.000 0.911 85 S CB 0.052 63.215 63.200 -0.061 0.000 0.780 85 S HN 0.527 nan 8.310 nan 0.000 0.514 86 G N 0.878 109.562 108.800 -0.194 0.000 2.132 86 G HA2 -0.238 3.763 3.960 0.069 0.000 0.234 86 G HA3 -0.238 3.763 3.960 0.069 0.000 0.234 86 G C 0.062 174.874 174.900 -0.145 0.000 0.989 86 G CA -0.000 44.956 45.100 -0.240 0.000 0.676 86 G HN 0.605 nan 8.290 nan 0.000 0.522 87 S N 0.152 115.799 115.700 -0.088 0.000 2.568 87 S HA 0.272 4.783 4.470 0.069 0.000 0.282 87 S C 0.914 175.511 174.600 -0.005 0.000 1.338 87 S CA 0.062 58.246 58.200 -0.027 0.000 1.045 87 S CB 0.828 64.032 63.200 0.006 0.000 0.873 87 S HN 0.404 nan 8.310 nan 0.000 0.516 88 K N 2.561 122.984 120.400 0.038 0.000 2.449 88 K HA 0.096 4.457 4.320 0.069 0.000 0.237 88 K C 1.087 177.767 176.600 0.133 0.000 1.265 88 K CA -0.009 56.324 56.287 0.076 0.000 1.193 88 K CB -0.712 31.844 32.500 0.093 0.000 1.515 88 K HN 0.619 nan 8.250 nan 0.000 0.259 89 I N -2.384 118.260 120.570 0.123 0.000 3.111 89 I HA -0.068 4.143 4.170 0.069 0.000 0.272 89 I C 0.683 176.943 176.117 0.238 0.000 1.268 89 I CA 0.313 61.748 61.300 0.226 0.000 1.467 89 I CB -0.108 38.030 38.000 0.230 0.000 1.087 89 I HN 0.100 nan 8.210 nan 0.000 0.467 90 N N 1.709 120.487 118.700 0.131 0.000 2.605 90 N HA -0.002 4.779 4.740 0.069 0.000 0.258 90 N C 0.552 176.090 175.510 0.047 0.000 1.156 90 N CA -0.390 52.690 53.050 0.051 0.000 1.008 90 N CB -0.048 38.501 38.487 0.104 0.000 1.354 90 N HN 0.546 nan 8.380 nan 0.000 0.509 91 Y N 0.371 120.787 120.300 0.194 0.000 2.457 91 Y HA 0.050 4.646 4.550 0.075 0.000 0.292 91 Y C 2.096 178.107 175.900 0.186 0.000 1.125 91 Y CA 0.814 59.011 58.100 0.163 0.000 1.254 91 Y CB -0.767 37.774 38.460 0.135 0.000 1.012 91 Y HN 0.303 nan 8.280 nan 0.000 0.555 92 T N -1.861 112.805 114.554 0.187 0.000 2.942 92 T HA -0.050 4.341 4.350 0.069 0.000 0.265 92 T C 1.205 176.134 174.700 0.381 0.000 1.062 92 T CA 1.295 63.608 62.100 0.354 0.000 1.139 92 T CB -0.244 68.939 68.868 0.524 0.000 0.883 92 T HN 0.548 nan 8.240 nan 0.000 0.468 93 E N 0.709 121.072 120.200 0.271 0.000 2.481 93 E HA 0.133 4.525 4.350 0.069 0.000 0.198 93 E C -0.145 176.564 176.600 0.182 0.000 1.027 93 E CA -0.017 56.526 56.400 0.238 0.000 0.900 93 E CB 0.173 29.954 29.700 0.135 0.000 0.993 93 E HN 0.402 nan 8.360 nan 0.000 0.482 94 D N 1.621 122.129 120.400 0.180 0.000 2.737 94 D HA -0.194 4.487 4.640 0.069 0.000 0.238 94 D C -0.901 175.485 176.300 0.142 0.000 1.157 94 D CA 0.814 54.910 54.000 0.159 0.000 0.694 94 D CB -0.645 40.241 40.800 0.143 0.000 1.021 94 D HN 0.114 nan 8.370 nan 0.000 0.420 95 R N -0.213 120.371 120.500 0.141 0.000 2.807 95 R HA 0.841 5.222 4.340 0.069 0.000 0.276 95 R C 0.120 176.495 176.300 0.126 0.000 0.979 95 R CA -0.475 55.716 56.100 0.152 0.000 0.928 95 R CB 1.598 31.994 30.300 0.160 0.000 1.191 95 R HN 0.157 nan 8.270 nan 0.000 0.471 96 A N 1.167 124.069 122.820 0.137 0.000 2.310 96 A HA 0.426 4.788 4.320 0.069 0.000 0.260 96 A C -0.401 177.201 177.584 0.029 0.000 1.112 96 A CA -0.249 51.805 52.037 0.027 0.000 0.804 96 A CB 0.623 19.561 19.000 -0.103 0.000 1.081 96 A HN 0.368 nan 8.150 nan 0.000 0.499 97 V N 1.143 120.961 119.914 -0.161 0.000 2.385 97 V HA 0.301 4.462 4.120 0.069 0.000 0.277 97 V C -0.341 175.501 176.094 -0.420 0.000 1.012 97 V CA 0.134 62.248 62.300 -0.308 0.000 0.832 97 V CB 0.559 31.925 31.823 -0.762 0.000 1.028 97 V HN 0.695 nan 8.190 nan 0.000 0.436 98 L N 4.781 125.897 121.223 -0.177 0.000 3.193 98 L HA 0.299 4.681 4.340 0.069 0.000 0.305 98 L C 1.830 178.646 176.870 -0.089 0.000 1.299 98 L CA -0.261 54.370 54.840 -0.348 0.000 0.904 98 L CB 0.165 41.791 42.059 -0.722 0.000 1.331 98 L HN 0.798 nan 8.230 nan 0.000 0.588 99 H N -0.577 118.495 119.070 0.005 0.000 2.456 99 H HA -0.106 4.491 4.556 0.068 0.000 0.296 99 H C 1.950 177.184 175.328 -0.156 0.000 1.079 99 H CA 1.666 57.751 56.048 0.062 0.000 1.322 99 H CB -0.614 29.223 29.762 0.125 0.000 1.388 99 H HN 0.434 nan 8.280 nan 0.000 0.538 100 V N -0.484 119.101 119.914 -0.548 0.000 2.626 100 V HA 0.010 4.171 4.120 0.069 0.000 0.252 100 V C 2.747 178.653 176.094 -0.312 0.000 1.067 100 V CA 1.247 63.245 62.300 -0.502 0.000 1.081 100 V CB -1.082 30.180 31.823 -0.934 0.000 0.686 100 V HN 0.481 nan 8.190 nan 0.000 0.468 101 A N 0.784 123.428 122.820 -0.294 0.000 1.968 101 A HA 0.068 4.429 4.320 0.069 0.000 0.217 101 A C 2.188 179.751 177.584 -0.035 0.000 1.169 101 A CA 1.745 53.651 52.037 -0.219 0.000 0.638 101 A CB -0.598 18.153 19.000 -0.415 0.000 0.812 101 A HN 0.577 nan 8.150 nan 0.000 0.446 102 L N -0.181 121.106 121.223 0.108 0.000 2.079 102 L HA -0.170 4.212 4.340 0.069 0.000 0.210 102 L C 2.336 179.284 176.870 0.131 0.000 1.081 102 L CA 1.623 56.611 54.840 0.246 0.000 0.752 102 L CB -0.384 41.916 42.059 0.401 0.000 0.896 102 L HN 0.544 nan 8.230 nan 0.000 0.433 103 R N -0.227 120.270 120.500 -0.004 0.000 2.586 103 R HA 0.069 4.450 4.340 0.069 0.000 0.336 103 R C 0.028 176.253 176.300 -0.125 0.000 1.060 103 R CA -0.091 55.969 56.100 -0.066 0.000 1.079 103 R CB -0.992 29.206 30.300 -0.171 0.000 1.317 103 R HN 0.300 nan 8.270 nan 0.000 0.568 104 N N 2.051 120.677 118.700 -0.124 0.000 2.819 104 N HA 0.008 4.789 4.740 0.069 0.000 0.284 104 N C 0.209 175.477 175.510 -0.403 0.000 1.196 104 N CA -0.356 52.563 53.050 -0.218 0.000 1.114 104 N CB 0.502 38.935 38.487 -0.090 0.000 1.437 104 N HN 0.046 nan 8.380 nan 0.000 0.518 105 R N 0.632 120.638 120.500 -0.823 0.000 2.193 105 R HA -0.093 4.288 4.340 0.069 0.000 0.229 105 R C 2.140 178.269 176.300 -0.284 0.000 1.110 105 R CA 0.788 56.611 56.100 -0.461 0.000 0.988 105 R CB -0.762 29.315 30.300 -0.371 0.000 0.871 105 R HN 0.598 nan 8.270 nan 0.000 0.458 106 S N 0.738 116.254 115.700 -0.307 0.000 2.453 106 S HA -0.083 4.428 4.470 0.069 0.000 0.231 106 S C 0.691 175.272 174.600 -0.032 0.000 1.005 106 S CA 0.359 58.538 58.200 -0.034 0.000 0.949 106 S CB -0.134 63.141 63.200 0.124 0.000 0.774 106 S HN 0.280 nan 8.310 nan 0.000 0.510 107 N N 1.701 120.362 118.700 -0.065 0.000 2.753 107 N HA -0.131 4.650 4.740 0.069 0.000 0.251 107 N C -0.139 175.352 175.510 -0.032 0.000 1.097 107 N CA 1.430 54.454 53.050 -0.043 0.000 0.786 107 N CB -2.455 36.017 38.487 -0.024 0.000 1.137 107 N HN 0.920 nan 8.380 nan 0.000 0.566 108 T N -1.146 113.395 114.554 -0.021 0.000 2.940 108 T HA 0.346 4.737 4.350 0.069 0.000 0.309 108 T C -2.370 172.301 174.700 -0.049 0.000 1.056 108 T CA -1.084 61.002 62.100 -0.024 0.000 1.137 108 T CB 1.109 69.972 68.868 -0.009 0.000 0.976 108 T HN -0.082 nan 8.240 nan 0.000 0.547 109 P HA 0.307 nan 4.420 nan 0.000 0.265 109 P C -0.659 176.579 177.300 -0.104 0.000 1.193 109 P CA -0.042 63.012 63.100 -0.077 0.000 0.765 109 P CB 0.208 31.870 31.700 -0.064 0.000 0.823 110 I N 3.196 123.675 120.570 -0.151 0.000 2.468 110 I HA 0.274 4.485 4.170 0.069 0.000 0.284 110 I C 0.231 176.209 176.117 -0.232 0.000 1.038 110 I CA -0.716 60.462 61.300 -0.203 0.000 1.083 110 I CB 1.602 39.434 38.000 -0.279 0.000 1.223 110 I HN 0.056 nan 8.210 nan 0.000 0.443 111 K N 5.688 125.975 120.400 -0.187 0.000 2.183 111 K HA 0.659 5.020 4.320 0.069 0.000 0.274 111 K C -0.900 175.590 176.600 -0.185 0.000 1.009 111 K CA -0.730 55.460 56.287 -0.162 0.000 0.888 111 K CB 2.639 35.078 32.500 -0.102 0.000 1.078 111 K HN 0.259 nan 8.250 nan 0.000 0.459 112 V N 3.081 122.890 119.914 -0.174 0.000 2.495 112 V HA 0.074 4.235 4.120 0.069 0.000 0.298 112 V C -0.138 175.934 176.094 -0.037 0.000 1.031 112 V CA -0.620 61.608 62.300 -0.121 0.000 0.871 112 V CB 1.394 33.133 31.823 -0.141 0.000 0.988 112 V HN 0.862 nan 8.190 nan 0.000 0.432 113 D N 4.014 124.407 120.400 -0.012 0.000 2.751 113 D HA -0.202 4.479 4.640 0.069 0.000 0.233 113 D C 1.296 177.595 176.300 -0.002 0.000 1.149 113 D CA 1.684 55.689 54.000 0.010 0.000 0.682 113 D CB -1.093 39.729 40.800 0.038 0.000 1.068 113 D HN 1.445 nan 8.370 nan 0.000 0.429 114 G N -0.756 108.032 108.800 -0.021 0.000 2.179 114 G HA2 -0.360 3.641 3.960 0.069 0.000 0.260 114 G HA3 -0.360 3.641 3.960 0.069 0.000 0.260 114 G C 0.230 175.113 174.900 -0.029 0.000 0.977 114 G CA 0.755 45.841 45.100 -0.023 0.000 0.641 114 G HN 0.481 nan 8.290 nan 0.000 0.533 115 K N 0.593 120.972 120.400 -0.035 0.000 2.292 115 K HA 0.441 4.802 4.320 0.069 0.000 0.257 115 K C -0.985 175.571 176.600 -0.072 0.000 0.940 115 K CA -0.939 55.325 56.287 -0.037 0.000 0.811 115 K CB 1.705 34.197 32.500 -0.013 0.000 1.120 115 K HN 0.099 nan 8.250 nan 0.000 0.428 116 D N 2.252 122.608 120.400 -0.074 0.000 2.450 116 D HA -0.043 4.639 4.640 0.069 0.000 0.247 116 D C 0.973 177.198 176.300 -0.125 0.000 1.162 116 D CA -0.164 53.773 54.000 -0.104 0.000 0.879 116 D CB 1.252 42.006 40.800 -0.077 0.000 1.163 116 D HN 0.324 nan 8.370 nan 0.000 0.472 117 V N 2.355 122.149 119.914 -0.201 0.000 3.306 117 V HA -0.079 4.082 4.120 0.069 0.000 0.264 117 V C 1.896 177.865 176.094 -0.209 0.000 1.149 117 V CA 0.318 62.472 62.300 -0.244 0.000 1.143 117 V CB -0.389 31.172 31.823 -0.436 0.000 0.767 117 V HN 0.426 nan 8.190 nan 0.000 0.476 118 M N 0.926 120.434 119.600 -0.153 0.000 2.117 118 M HA 0.036 4.557 4.480 0.069 0.000 0.262 118 M C 0.237 176.515 176.300 -0.037 0.000 1.065 118 M CA 1.497 56.741 55.300 -0.093 0.000 1.114 118 M CB -2.657 29.898 32.600 -0.076 0.000 1.361 118 M HN 0.330 nan 8.290 nan 0.000 0.408 119 P HA -0.159 nan 4.420 nan 0.000 0.216 119 P C 1.480 178.811 177.300 0.053 0.000 1.153 119 P CA 1.238 64.348 63.100 0.017 0.000 0.858 119 P CB -0.098 31.609 31.700 0.012 0.000 0.789 120 E N -0.686 119.531 120.200 0.027 0.000 2.107 120 E HA -0.075 4.316 4.350 0.069 0.000 0.191 120 E C 2.133 178.869 176.600 0.226 0.000 0.982 120 E CA 0.756 57.234 56.400 0.131 0.000 0.809 120 E CB -0.898 28.862 29.700 0.100 0.000 0.756 120 E HN 0.065 nan 8.360 nan 0.000 0.459 121 V N 2.580 122.505 119.914 0.017 0.000 2.255 121 V HA -0.275 3.886 4.120 0.069 0.000 0.247 121 V C 1.968 178.231 176.094 0.283 0.000 1.051 121 V CA 1.863 64.288 62.300 0.209 0.000 1.018 121 V CB -0.509 31.374 31.823 0.100 0.000 0.641 121 V HN 0.217 nan 8.190 nan 0.000 0.445 122 N N -0.258 118.547 118.700 0.174 0.000 2.270 122 N HA -0.131 4.650 4.740 0.069 0.000 0.181 122 N C 1.945 177.560 175.510 0.174 0.000 1.016 122 N CA 1.164 54.314 53.050 0.168 0.000 0.870 122 N CB -0.449 38.101 38.487 0.105 0.000 0.979 122 N HN 0.462 nan 8.380 nan 0.000 0.431 123 R N 0.967 121.570 120.500 0.172 0.000 2.073 123 R HA -0.057 4.324 4.340 0.069 0.000 0.234 123 R C 1.747 178.152 176.300 0.174 0.000 1.134 123 R CA 1.147 57.340 56.100 0.155 0.000 0.952 123 R CB -0.169 30.223 30.300 0.153 0.000 0.850 123 R HN -0.037 nan 8.270 nan 0.000 0.433 124 V N 1.420 121.490 119.914 0.259 0.000 2.358 124 V HA -0.233 3.929 4.120 0.069 0.000 0.246 124 V C 2.403 178.628 176.094 0.218 0.000 1.047 124 V CA 1.570 64.011 62.300 0.234 0.000 1.035 124 V CB -0.390 31.618 31.823 0.309 0.000 0.658 124 V HN 0.340 nan 8.190 nan 0.000 0.452 125 L N -0.226 121.170 121.223 0.289 0.000 2.046 125 L HA -0.202 4.180 4.340 0.069 0.000 0.208 125 L C 2.398 179.347 176.870 0.132 0.000 1.077 125 L CA 1.595 56.653 54.840 0.364 0.000 0.747 125 L CB -0.681 41.658 42.059 0.467 0.000 0.896 125 L HN 0.342 nan 8.230 nan 0.000 0.432 126 D N 0.066 120.511 120.400 0.075 0.000 2.117 126 D HA -0.169 4.512 4.640 0.069 0.000 0.197 126 D C 2.204 178.456 176.300 -0.080 0.000 0.987 126 D CA 1.156 55.131 54.000 -0.041 0.000 0.829 126 D CB -0.024 40.789 40.800 0.021 0.000 0.961 126 D HN 0.267 nan 8.370 nan 0.000 0.460 127 K N -0.078 120.320 120.400 -0.003 0.000 2.057 127 K HA -0.041 4.321 4.320 0.069 0.000 0.207 127 K C 2.276 178.871 176.600 -0.009 0.000 1.049 127 K CA 0.799 57.087 56.287 0.001 0.000 0.931 127 K CB -0.113 32.398 32.500 0.019 0.000 0.714 127 K HN 0.150 nan 8.250 nan 0.000 0.440 128 M N 0.859 120.456 119.600 -0.005 0.000 2.117 128 M HA -0.203 4.318 4.480 0.069 0.000 0.262 128 M C 2.347 178.562 176.300 -0.141 0.000 1.065 128 M CA 1.592 56.907 55.300 0.026 0.000 1.114 128 M CB -0.226 32.476 32.600 0.171 0.000 1.361 128 M HN 0.047 nan 8.290 nan 0.000 0.408 129 K N -0.261 119.777 120.400 -0.603 0.000 2.032 129 K HA -0.186 4.175 4.320 0.069 0.000 0.209 129 K C 2.240 178.657 176.600 -0.305 0.000 1.048 129 K CA 1.865 57.608 56.287 -0.906 0.000 0.927 129 K CB -0.207 31.557 32.500 -1.227 0.000 0.712 129 K HN 0.170 nan 8.250 nan 0.000 0.441 130 S N -0.079 115.521 115.700 -0.167 0.000 2.359 130 S HA -0.183 4.328 4.470 0.069 0.000 0.224 130 S C 1.771 176.406 174.600 0.058 0.000 1.035 130 S CA 1.312 59.496 58.200 -0.027 0.000 1.018 130 S CB -0.491 62.721 63.200 0.020 0.000 0.876 130 S HN 0.441 nan 8.310 nan 0.000 0.448 131 F N 1.864 121.759 119.950 -0.092 0.000 2.102 131 F HA -0.108 4.461 4.527 0.069 0.000 0.298 131 F C 2.556 178.280 175.800 -0.125 0.000 1.105 131 F CA 1.155 59.085 58.000 -0.116 0.000 1.239 131 F CB -1.079 37.813 39.000 -0.180 0.000 0.991 131 F HN 0.315 nan 8.300 nan 0.000 0.474 132 C N 0.575 119.782 119.300 -0.154 0.000 2.413 132 C HA -0.209 4.292 4.460 0.069 0.000 0.276 132 C C 2.783 177.675 174.990 -0.162 0.000 1.248 132 C CA 1.221 60.123 59.018 -0.194 0.000 1.742 132 C CB -1.253 26.479 27.740 -0.013 0.000 2.017 132 C HN 0.529 nan 8.230 nan 0.000 0.481 133 Q N 0.360 120.104 119.800 -0.092 0.000 2.084 133 Q HA -0.168 4.213 4.340 0.069 0.000 0.202 133 Q C 2.380 178.349 176.000 -0.051 0.000 0.978 133 Q CA 1.310 57.082 55.803 -0.051 0.000 0.844 133 Q CB -0.374 28.349 28.738 -0.026 0.000 0.898 133 Q HN 0.691 nan 8.270 nan 0.000 0.426 134 R N 0.057 120.528 120.500 -0.049 0.000 2.081 134 R HA -0.088 4.294 4.340 0.069 0.000 0.235 134 R C 2.388 178.675 176.300 -0.022 0.000 1.131 134 R CA 1.224 57.342 56.100 0.030 0.000 0.960 134 R CB -0.220 30.197 30.300 0.195 0.000 0.856 134 R HN 0.079 nan 8.270 nan 0.000 0.436 135 V N 0.654 120.405 119.914 -0.272 0.000 2.323 135 V HA -0.176 3.985 4.120 0.069 0.000 0.244 135 V C 2.185 178.188 176.094 -0.153 0.000 1.041 135 V CA 1.601 63.712 62.300 -0.314 0.000 1.025 135 V CB -0.404 30.996 31.823 -0.706 0.000 0.656 135 V HN 0.255 nan 8.190 nan 0.000 0.451 136 R N 0.928 121.343 120.500 -0.142 0.000 2.115 136 R HA -0.103 4.278 4.340 0.069 0.000 0.230 136 R C 2.475 178.756 176.300 -0.033 0.000 1.111 136 R CA 1.480 57.538 56.100 -0.072 0.000 0.976 136 R CB -0.427 29.841 30.300 -0.053 0.000 0.870 136 R HN 0.676 nan 8.270 nan 0.000 0.445 137 S N -0.898 114.787 115.700 -0.025 0.000 2.481 137 S HA 0.036 4.548 4.470 0.069 0.000 0.231 137 S C 1.571 176.176 174.600 0.008 0.000 0.996 137 S CA 0.711 58.909 58.200 -0.003 0.000 0.942 137 S CB 0.345 63.547 63.200 0.004 0.000 0.768 137 S HN 0.504 nan 8.310 nan 0.000 0.520 138 G N 1.030 109.838 108.800 0.014 0.000 2.175 138 G HA2 -0.328 3.673 3.960 0.069 0.000 0.244 138 G HA3 -0.328 3.673 3.960 0.069 0.000 0.244 138 G C 0.431 175.360 174.900 0.048 0.000 0.982 138 G CA 0.566 45.685 45.100 0.031 0.000 0.641 138 G HN 0.574 nan 8.290 nan 0.000 0.527 139 D N -0.843 119.590 120.400 0.054 0.000 2.097 139 D HA -0.076 4.606 4.640 0.069 0.000 0.195 139 D C 1.147 177.496 176.300 0.082 0.000 0.989 139 D CA 0.865 54.899 54.000 0.056 0.000 0.827 139 D CB -0.052 40.783 40.800 0.058 0.000 0.966 139 D HN 0.407 nan 8.370 nan 0.000 0.456 140 W N 2.259 123.525 121.300 -0.057 0.000 2.381 140 W HA 0.153 4.855 4.660 0.070 0.000 0.321 140 W C -0.494 175.995 176.519 -0.050 0.000 1.407 140 W CA -0.078 57.236 57.345 -0.052 0.000 1.274 140 W CB 0.305 29.702 29.460 -0.105 0.000 1.310 140 W HN -0.127 nan 8.180 nan 0.000 0.551 141 K N 4.648 124.938 120.400 -0.183 0.000 2.203 141 K HA 0.468 4.829 4.320 0.069 0.000 0.251 141 K C 0.515 177.068 176.600 -0.078 0.000 0.944 141 K CA -0.593 55.652 56.287 -0.069 0.000 0.829 141 K CB 1.626 34.073 32.500 -0.089 0.000 1.125 141 K HN 0.594 nan 8.250 nan 0.000 0.430 142 G N 0.523 109.352 108.800 0.048 0.000 2.611 142 G HA2 0.022 4.024 3.960 0.069 0.000 0.273 142 G HA3 0.022 4.024 3.960 0.069 0.000 0.273 142 G C 0.656 175.704 174.900 0.247 0.000 1.305 142 G CA -0.137 45.043 45.100 0.133 0.000 1.010 142 G HN 0.735 nan 8.290 nan 0.000 0.509 143 Y N -2.020 118.618 120.300 0.563 0.000 2.509 143 Y HA 0.039 4.630 4.550 0.069 0.000 0.293 143 Y C 2.218 178.212 175.900 0.158 0.000 1.133 143 Y CA 1.350 59.648 58.100 0.332 0.000 1.283 143 Y CB -0.384 38.310 38.460 0.390 0.000 1.001 143 Y HN 0.341 nan 8.280 nan 0.000 0.555 144 T N -3.541 110.731 114.554 -0.471 0.000 3.105 144 T HA 0.456 4.847 4.350 0.069 0.000 0.253 144 T C 1.413 176.029 174.700 -0.140 0.000 1.047 144 T CA 0.133 62.027 62.100 -0.344 0.000 0.944 144 T CB -0.205 68.382 68.868 -0.468 0.000 1.016 144 T HN 0.866 nan 8.240 nan 0.000 0.544 145 G N 1.350 110.106 108.800 -0.074 0.000 2.137 145 G HA2 -0.211 3.791 3.960 0.069 0.000 0.237 145 G HA3 -0.211 3.791 3.960 0.069 0.000 0.237 145 G C -0.221 174.661 174.900 -0.030 0.000 1.002 145 G CA -0.120 44.955 45.100 -0.042 0.000 0.702 145 G HN 0.658 nan 8.290 nan 0.000 0.515 146 K N 0.547 120.935 120.400 -0.019 0.000 2.123 146 K HA 0.611 4.972 4.320 0.069 0.000 0.259 146 K C 0.554 177.180 176.600 0.042 0.000 0.960 146 K CA -0.536 55.755 56.287 0.006 0.000 0.872 146 K CB 1.331 33.833 32.500 0.002 0.000 1.079 146 K HN 0.132 nan 8.250 nan 0.000 0.440 147 S N 1.737 117.462 115.700 0.043 0.000 2.579 147 S HA 0.137 4.648 4.470 0.069 0.000 0.275 147 S C 0.436 175.082 174.600 0.076 0.000 1.345 147 S CA -0.538 57.700 58.200 0.062 0.000 1.031 147 S CB 0.291 63.516 63.200 0.043 0.000 0.892 147 S HN 0.308 nan 8.310 nan 0.000 0.529 148 I N 2.892 123.511 120.570 0.082 0.000 2.496 148 I HA 0.104 4.315 4.170 0.069 0.000 0.285 148 I C 1.681 177.819 176.117 0.034 0.000 1.080 148 I CA 0.282 61.619 61.300 0.060 0.000 1.404 148 I CB 0.510 38.518 38.000 0.013 0.000 1.403 148 I HN 0.887 nan 8.210 nan 0.000 0.539 149 T N 0.401 114.983 114.554 0.047 0.000 2.971 149 T HA 0.245 4.636 4.350 0.069 0.000 0.252 149 T C 0.358 175.101 174.700 0.071 0.000 1.022 149 T CA -0.089 62.045 62.100 0.057 0.000 0.980 149 T CB 0.536 69.448 68.868 0.073 0.000 1.044 149 T HN 0.505 nan 8.240 nan 0.000 0.501 150 D N 1.364 121.791 120.400 0.045 0.000 2.896 150 D HA 0.403 5.084 4.640 0.069 0.000 0.241 150 D C -1.007 175.253 176.300 -0.066 0.000 1.188 150 D CA -0.496 53.547 54.000 0.071 0.000 0.879 150 D CB 2.420 43.266 40.800 0.077 0.000 1.553 150 D HN 0.128 nan 8.370 nan 0.000 0.515 151 I N 2.582 123.123 120.570 -0.050 0.000 2.377 151 I HA 0.403 4.614 4.170 0.069 0.000 0.293 151 I C -0.062 175.929 176.117 -0.210 0.000 0.987 151 I CA -0.678 60.514 61.300 -0.179 0.000 1.185 151 I CB 1.290 39.185 38.000 -0.174 0.000 1.341 151 I HN 0.255 nan 8.210 nan 0.000 0.455 152 I N 5.298 125.654 120.570 -0.358 0.000 2.420 152 I HA 0.246 4.458 4.170 0.069 0.000 0.282 152 I C 0.131 176.104 176.117 -0.239 0.000 1.019 152 I CA -0.341 60.762 61.300 -0.328 0.000 1.130 152 I CB 1.073 38.797 38.000 -0.461 0.000 1.262 152 I HN 0.436 nan 8.210 nan 0.000 0.454 153 N N 6.480 124.975 118.700 -0.342 0.000 2.470 153 N HA 0.464 5.245 4.740 0.069 0.000 0.268 153 N C -0.980 174.490 175.510 -0.066 0.000 1.136 153 N CA 0.017 52.947 53.050 -0.201 0.000 0.961 153 N CB 0.668 38.998 38.487 -0.261 0.000 1.067 153 N HN 0.467 nan 8.380 nan 0.000 0.468 154 I N 2.817 123.383 120.570 -0.007 0.000 2.382 154 I HA 0.605 4.816 4.170 0.069 0.000 0.286 154 I C 0.601 176.705 176.117 -0.022 0.000 1.002 154 I CA -0.554 60.740 61.300 -0.010 0.000 1.135 154 I CB 1.407 39.403 38.000 -0.006 0.000 1.288 154 I HN 0.610 nan 8.210 nan 0.000 0.448 155 G N 6.031 114.828 108.800 -0.005 0.000 2.466 155 G HA2 0.578 4.579 3.960 0.069 0.000 0.291 155 G HA3 0.578 4.579 3.960 0.069 0.000 0.291 155 G C -2.120 172.786 174.900 0.010 0.000 1.460 155 G CA -0.471 44.623 45.100 -0.010 0.000 0.791 155 G HN 0.495 nan 8.290 nan 0.000 0.505 156 I N -0.202 120.365 120.570 -0.005 0.000 2.969 156 I HA 0.652 4.863 4.170 0.069 0.000 0.307 156 I C 1.101 177.206 176.117 -0.019 0.000 1.149 156 I CA 0.747 62.047 61.300 -0.001 0.000 1.008 156 I CB 2.011 40.008 38.000 -0.004 0.000 1.232 156 I HN 1.894 nan 8.210 nan 0.000 0.435 157 G N 3.761 112.540 108.800 -0.034 0.000 2.629 157 G HA2 -0.357 3.644 3.960 0.069 0.000 0.313 157 G HA3 -0.357 3.644 3.960 0.069 0.000 0.313 157 G C 0.927 175.777 174.900 -0.083 0.000 1.217 157 G CA 0.549 45.608 45.100 -0.067 0.000 0.994 157 G HN 1.311 nan 8.290 nan 0.000 0.549 158 G N -0.643 108.107 108.800 -0.083 0.000 2.470 158 G HA2 0.131 4.133 3.960 0.069 0.000 0.220 158 G HA3 0.131 4.133 3.960 0.069 0.000 0.220 158 G C 1.706 176.573 174.900 -0.055 0.000 1.121 158 G CA 1.866 46.914 45.100 -0.086 0.000 0.766 158 G HN 1.168 nan 8.290 nan 0.000 0.553 159 S N -0.518 115.166 115.700 -0.027 0.000 2.634 159 S HA 0.186 4.697 4.470 0.069 0.000 0.221 159 S C 1.035 175.639 174.600 0.007 0.000 0.952 159 S CA 0.637 58.830 58.200 -0.012 0.000 0.930 159 S CB 0.232 63.443 63.200 0.018 0.000 0.780 159 S HN 0.658 nan 8.310 nan 0.000 0.498 160 D N -0.088 120.305 120.400 -0.012 0.000 2.829 160 D HA 0.099 4.781 4.640 0.069 0.000 0.250 160 D C 1.453 177.687 176.300 -0.110 0.000 1.304 160 D CA -0.183 53.821 54.000 0.007 0.000 1.197 160 D CB -0.576 40.238 40.800 0.023 0.000 1.501 160 D HN 0.085 nan 8.370 nan 0.000 0.424 161 L N 1.014 122.171 121.223 -0.109 0.000 2.141 161 L HA 0.306 4.688 4.340 0.069 0.000 0.209 161 L C 2.056 178.858 176.870 -0.112 0.000 1.094 161 L CA 2.289 57.053 54.840 -0.127 0.000 0.763 161 L CB -0.948 41.055 42.059 -0.093 0.000 0.908 161 L HN 0.300 nan 8.230 nan 0.000 0.437 162 G N -0.228 108.539 108.800 -0.054 0.000 2.484 162 G HA2 -0.191 3.811 3.960 0.069 0.000 0.215 162 G HA3 -0.191 3.811 3.960 0.069 0.000 0.215 162 G C -0.588 174.103 174.900 -0.348 0.000 1.219 162 G CA 0.836 45.798 45.100 -0.231 0.000 0.791 162 G HN 0.334 nan 8.290 nan 0.000 0.550 163 P HA -0.101 nan 4.420 nan 0.000 0.216 163 P C 2.091 179.137 177.300 -0.424 0.000 1.153 163 P CA 0.680 63.690 63.100 -0.150 0.000 0.858 163 P CB -0.118 31.658 31.700 0.126 0.000 0.789 164 L N -1.593 119.078 121.223 -0.919 0.000 1.994 164 L HA -0.171 4.210 4.340 0.069 0.000 0.208 164 L C 2.382 178.911 176.870 -0.568 0.000 1.071 164 L CA 1.820 55.896 54.840 -1.273 0.000 0.745 164 L CB -0.641 40.768 42.059 -1.083 0.000 0.892 164 L HN -0.057 nan 8.230 nan 0.000 0.431 165 M N -0.786 118.555 119.600 -0.431 0.000 2.117 165 M HA -0.171 4.350 4.480 0.069 0.000 0.262 165 M C 2.137 178.290 176.300 -0.247 0.000 1.065 165 M CA 1.980 57.085 55.300 -0.325 0.000 1.114 165 M CB -0.478 31.907 32.600 -0.359 0.000 1.361 165 M HN 0.227 nan 8.290 nan 0.000 0.408 166 V N 0.705 120.449 119.914 -0.284 0.000 2.379 166 V HA -0.228 3.933 4.120 0.069 0.000 0.245 166 V C 2.600 178.657 176.094 -0.063 0.000 1.044 166 V CA 2.181 64.371 62.300 -0.184 0.000 1.036 166 V CB -1.460 30.223 31.823 -0.233 0.000 0.664 166 V HN 0.675 nan 8.190 nan 0.000 0.453 167 T N -2.229 112.309 114.554 -0.026 0.000 2.833 167 T HA -0.182 4.209 4.350 0.069 0.000 0.269 167 T C 1.718 176.486 174.700 0.113 0.000 1.054 167 T CA 1.274 63.449 62.100 0.125 0.000 1.135 167 T CB -0.269 68.716 68.868 0.195 0.000 0.869 167 T HN 0.398 nan 8.240 nan 0.000 0.466 168 E N 1.863 122.085 120.200 0.038 0.000 2.047 168 E HA 0.034 4.425 4.350 0.069 0.000 0.191 168 E C 2.660 179.349 176.600 0.149 0.000 0.987 168 E CA 1.379 57.855 56.400 0.127 0.000 0.799 168 E CB -0.777 28.970 29.700 0.078 0.000 0.752 168 E HN 0.683 nan 8.360 nan 0.000 0.449 169 A N 0.742 123.609 122.820 0.078 0.000 1.969 169 A HA -0.074 4.288 4.320 0.069 0.000 0.218 169 A C 1.995 179.563 177.584 -0.027 0.000 1.169 169 A CA 0.878 52.972 52.037 0.096 0.000 0.635 169 A CB -0.283 18.759 19.000 0.070 0.000 0.810 169 A HN 0.176 nan 8.150 nan 0.000 0.445 170 L N -1.156 120.043 121.223 -0.040 0.000 2.872 170 L HA 0.150 4.531 4.340 0.069 0.000 0.245 170 L C 1.648 178.469 176.870 -0.081 0.000 1.211 170 L CA -0.244 54.596 54.840 0.001 0.000 1.013 170 L CB 0.167 42.233 42.059 0.012 0.000 1.326 170 L HN 0.145 nan 8.230 nan 0.000 0.525 171 K N 2.024 122.264 120.400 -0.266 0.000 2.089 171 K HA -0.157 4.204 4.320 0.069 0.000 0.210 171 K C -0.757 175.660 176.600 -0.305 0.000 1.048 171 K CA 1.916 58.064 56.287 -0.232 0.000 0.926 171 K CB -0.989 31.421 32.500 -0.149 0.000 0.714 171 K HN 0.151 nan 8.250 nan 0.000 0.448 172 P HA -0.090 nan 4.420 nan 0.000 0.230 172 P C 0.154 177.114 177.300 -0.567 0.000 1.158 172 P CA 1.083 63.887 63.100 -0.492 0.000 0.769 172 P CB -0.040 31.253 31.700 -0.677 0.000 0.807 173 Y N -0.849 119.285 120.300 -0.277 0.000 2.468 173 Y HA 0.107 4.698 4.550 0.069 0.000 0.268 173 Y C 1.932 177.725 175.900 -0.180 0.000 1.177 173 Y CA 0.273 58.203 58.100 -0.284 0.000 1.265 173 Y CB -0.276 37.850 38.460 -0.555 0.000 1.103 173 Y HN 0.034 nan 8.280 nan 0.000 0.522 174 S N -1.094 114.508 115.700 -0.163 0.000 2.557 174 S HA 0.162 4.673 4.470 0.069 0.000 0.223 174 S C 0.281 174.759 174.600 -0.203 0.000 0.969 174 S CA -0.645 57.357 58.200 -0.330 0.000 0.927 174 S CB -0.218 62.487 63.200 -0.824 0.000 0.806 174 S HN 0.104 nan 8.310 nan 0.000 0.489 175 K N 1.302 121.638 120.400 -0.106 0.000 2.489 175 K HA 0.361 4.722 4.320 0.069 0.000 0.278 175 K C 1.373 177.952 176.600 -0.034 0.000 1.000 175 K CA 0.940 57.192 56.287 -0.059 0.000 1.012 175 K CB 0.014 32.489 32.500 -0.042 0.000 0.903 175 K HN 0.391 nan 8.250 nan 0.000 0.485 176 G N 2.036 110.822 108.800 -0.024 0.000 2.363 176 G HA2 -0.285 3.716 3.960 0.069 0.000 0.238 176 G HA3 -0.285 3.716 3.960 0.069 0.000 0.238 176 G C 0.586 175.479 174.900 -0.012 0.000 1.062 176 G CA -0.047 45.046 45.100 -0.010 0.000 0.629 176 G HN 0.889 nan 8.290 nan 0.000 0.514 177 G N 1.612 110.392 108.800 -0.033 0.000 2.606 177 G HA2 0.551 4.552 3.960 0.069 0.000 0.252 177 G HA3 0.551 4.552 3.960 0.069 0.000 0.252 177 G C -1.284 173.632 174.900 0.027 0.000 1.206 177 G CA 0.091 45.179 45.100 -0.021 0.000 0.861 177 G HN 0.469 nan 8.290 nan 0.000 0.561 178 P HA 0.192 nan 4.420 nan 0.000 0.274 178 P C -0.098 177.288 177.300 0.144 0.000 1.237 178 P CA -0.406 62.737 63.100 0.071 0.000 0.793 178 P CB 0.973 32.686 31.700 0.022 0.000 0.977 179 R N 0.037 120.596 120.500 0.098 0.000 2.643 179 R HA 0.352 4.733 4.340 0.069 0.000 0.270 179 R C -0.094 176.149 176.300 -0.095 0.000 1.061 179 R CA -0.307 55.807 56.100 0.024 0.000 1.107 179 R CB 0.312 30.628 30.300 0.026 0.000 0.999 179 R HN 0.284 nan 8.270 nan 0.000 0.460 180 V N 3.618 123.298 119.914 -0.390 0.000 2.604 180 V HA 0.506 4.667 4.120 0.069 0.000 0.305 180 V C -1.562 174.198 176.094 -0.556 0.000 1.043 180 V CA -0.644 61.377 62.300 -0.465 0.000 0.888 180 V CB 1.272 32.693 31.823 -0.670 0.000 0.995 180 V HN 0.667 nan 8.190 nan 0.000 0.429 181 W N 4.783 125.776 121.300 -0.511 0.000 2.864 181 W HA 0.729 5.429 4.660 0.067 0.000 0.343 181 W C -1.120 175.005 176.519 -0.656 0.000 1.109 181 W CA -0.726 56.396 57.345 -0.373 0.000 1.192 181 W CB 1.709 31.009 29.460 -0.266 0.000 1.426 181 W HN 0.385 nan 8.180 nan 0.000 0.529 182 F N 1.939 121.948 119.950 0.098 0.000 2.499 182 F HA 0.568 5.135 4.527 0.066 0.000 0.333 182 F C -0.279 175.422 175.800 -0.165 0.000 1.138 182 F CA -1.138 56.855 58.000 -0.011 0.000 0.945 182 F CB 1.221 40.216 39.000 -0.008 0.000 1.181 182 F HN -0.180 nan 8.300 nan 0.000 0.435 183 V N 2.913 122.752 119.914 -0.126 0.000 2.459 183 V HA 0.489 4.651 4.120 0.069 0.000 0.295 183 V C 0.085 176.082 176.094 -0.163 0.000 1.029 183 V CA -0.009 62.029 62.300 -0.438 0.000 0.874 183 V CB 1.508 33.165 31.823 -0.276 0.000 0.985 183 V HN 0.945 nan 8.190 nan 0.000 0.438 184 S N 2.720 118.389 115.700 -0.051 0.000 3.552 184 S HA 0.146 4.657 4.470 0.069 0.000 0.251 184 S C 0.630 175.331 174.600 0.168 0.000 1.119 184 S CA -0.214 58.061 58.200 0.125 0.000 0.830 184 S CB -0.173 63.131 63.200 0.173 0.000 0.946 184 S HN 0.538 nan 8.310 nan 0.000 0.470 185 N N 1.671 120.576 118.700 0.342 0.000 2.454 185 N HA 0.153 4.934 4.740 0.069 0.000 0.254 185 N C 0.791 176.371 175.510 0.118 0.000 1.228 185 N CA 0.011 53.164 53.050 0.171 0.000 0.900 185 N CB 0.850 39.397 38.487 0.101 0.000 1.089 185 N HN 0.354 nan 8.380 nan 0.000 0.449 186 I N 1.868 122.471 120.570 0.056 0.000 2.394 186 I HA -0.128 4.083 4.170 0.069 0.000 0.251 186 I C 0.345 176.486 176.117 0.041 0.000 1.136 186 I CA 0.687 62.008 61.300 0.035 0.000 1.425 186 I CB -0.582 37.427 38.000 0.016 0.000 1.079 186 I HN 0.573 nan 8.210 nan 0.000 0.425 187 D N 0.758 121.182 120.400 0.040 0.000 2.793 187 D HA -0.085 4.597 4.640 0.069 0.000 0.230 187 D C 1.568 177.900 176.300 0.053 0.000 1.139 187 D CA 0.935 54.955 54.000 0.033 0.000 0.838 187 D CB 0.667 41.476 40.800 0.015 0.000 1.149 187 D HN 0.380 nan 8.370 nan 0.000 0.526 188 G N 3.292 112.114 108.800 0.036 0.000 2.479 188 G HA2 -0.284 3.717 3.960 0.069 0.000 0.220 188 G HA3 -0.284 3.717 3.960 0.069 0.000 0.220 188 G C 1.511 176.437 174.900 0.043 0.000 1.115 188 G CA 1.087 46.207 45.100 0.033 0.000 0.757 188 G HN 0.587 nan 8.290 nan 0.000 0.560 189 T N -0.500 114.082 114.554 0.048 0.000 2.699 189 T HA -0.182 4.209 4.350 0.069 0.000 0.268 189 T C 1.882 176.649 174.700 0.111 0.000 1.036 189 T CA 1.552 63.685 62.100 0.055 0.000 1.147 189 T CB -0.356 68.532 68.868 0.033 0.000 0.862 189 T HN 0.610 nan 8.240 nan 0.000 0.446 190 H N -0.641 118.435 119.070 0.009 0.000 2.270 190 H HA -0.044 4.552 4.556 0.066 0.000 0.299 190 H C 2.382 177.708 175.328 -0.004 0.000 1.077 190 H CA 1.266 57.326 56.048 0.020 0.000 1.294 190 H CB -0.070 29.710 29.762 0.029 0.000 1.371 190 H HN 0.195 nan 8.280 nan 0.000 0.491 191 I N 0.844 121.442 120.570 0.046 0.000 2.315 191 I HA -0.153 4.059 4.170 0.069 0.000 0.248 191 I C 2.432 178.475 176.117 -0.122 0.000 1.117 191 I CA 1.337 62.585 61.300 -0.086 0.000 1.404 191 I CB -0.526 37.418 38.000 -0.094 0.000 1.071 191 I HN 0.324 nan 8.210 nan 0.000 0.419 192 A N 1.271 124.057 122.820 -0.057 0.000 1.877 192 A HA -0.270 4.091 4.320 0.069 0.000 0.216 192 A C 2.361 179.903 177.584 -0.069 0.000 1.186 192 A CA 2.223 54.221 52.037 -0.067 0.000 0.620 192 A CB -0.812 18.180 19.000 -0.013 0.000 0.822 192 A HN 0.610 nan 8.150 nan 0.000 0.443 193 K N -1.297 119.095 120.400 -0.013 0.000 2.217 193 K HA -0.041 4.320 4.320 0.069 0.000 0.202 193 K C 1.650 178.225 176.600 -0.041 0.000 1.051 193 K CA 1.651 57.944 56.287 0.010 0.000 0.952 193 K CB -0.582 31.962 32.500 0.074 0.000 0.736 193 K HN 0.286 nan 8.250 nan 0.000 0.453 194 T N 2.397 116.889 114.554 -0.104 0.000 2.701 194 T HA -0.005 4.386 4.350 0.069 0.000 0.263 194 T C 1.872 176.256 174.700 -0.527 0.000 1.040 194 T CA 1.202 63.111 62.100 -0.318 0.000 1.147 194 T CB -0.182 68.528 68.868 -0.263 0.000 0.865 194 T HN 0.125 nan 8.240 nan 0.000 0.426 195 L N 0.942 121.876 121.223 -0.482 0.000 2.131 195 L HA -0.058 4.324 4.340 0.069 0.000 0.210 195 L C 2.985 179.672 176.870 -0.305 0.000 1.092 195 L CA 0.946 55.380 54.840 -0.675 0.000 0.759 195 L CB -0.691 40.746 42.059 -1.037 0.000 0.903 195 L HN 0.249 nan 8.230 nan 0.000 0.435 196 A N -1.003 121.716 122.820 -0.169 0.000 2.070 196 A HA -0.146 4.215 4.320 0.069 0.000 0.220 196 A C 2.263 179.842 177.584 -0.009 0.000 1.159 196 A CA 1.790 53.814 52.037 -0.022 0.000 0.656 196 A CB -0.304 18.694 19.000 -0.003 0.000 0.800 196 A HN 0.358 nan 8.150 nan 0.000 0.453 197 S N -0.999 114.633 115.700 -0.114 0.000 2.572 197 S HA 0.475 4.986 4.470 0.069 0.000 0.228 197 S C 0.066 174.602 174.600 -0.107 0.000 0.963 197 S CA -0.173 57.981 58.200 -0.076 0.000 0.939 197 S CB -0.246 62.922 63.200 -0.053 0.000 0.804 197 S HN 0.392 nan 8.310 nan 0.000 0.480 198 L N 0.080 121.257 121.223 -0.075 0.000 2.350 198 L HA 0.608 4.989 4.340 0.069 0.000 0.260 198 L C -0.189 176.849 176.870 0.280 0.000 1.015 198 L CA -0.667 54.178 54.840 0.008 0.000 0.821 198 L CB 1.987 43.937 42.059 -0.181 0.000 1.370 198 L HN -0.059 nan 8.230 nan 0.000 0.416 199 S N 0.130 115.982 115.700 0.253 0.000 2.454 199 S HA 0.472 4.983 4.470 0.069 0.000 0.306 199 S C -2.051 172.720 174.600 0.286 0.000 1.100 199 S CA -1.565 56.773 58.200 0.230 0.000 1.087 199 S CB 1.623 64.895 63.200 0.120 0.000 1.019 199 S HN 0.331 nan 8.310 nan 0.000 0.480 200 P HA -0.077 nan 4.420 nan 0.000 0.219 200 P C 0.753 178.230 177.300 0.296 0.000 1.146 200 P CA 1.089 64.240 63.100 0.086 0.000 0.808 200 P CB 0.118 31.605 31.700 -0.354 0.000 0.779 201 E N -1.079 119.246 120.200 0.207 0.000 2.204 201 E HA -0.099 4.292 4.350 0.069 0.000 0.195 201 E C 1.013 177.785 176.600 0.288 0.000 0.990 201 E CA 1.674 58.147 56.400 0.122 0.000 0.821 201 E CB -0.386 29.265 29.700 -0.083 0.000 0.750 201 E HN 0.396 nan 8.360 nan 0.000 0.477 202 T N -2.960 111.747 114.554 0.255 0.000 3.170 202 T HA 0.234 4.625 4.350 0.069 0.000 0.288 202 T C 0.245 175.044 174.700 0.164 0.000 0.992 202 T CA -0.531 61.691 62.100 0.203 0.000 0.909 202 T CB 0.720 69.657 68.868 0.116 0.000 1.133 202 T HN -0.203 nan 8.240 nan 0.000 0.530 203 S N 1.912 117.731 115.700 0.199 0.000 2.451 203 S HA 0.720 5.232 4.470 0.069 0.000 0.301 203 S C -0.928 173.635 174.600 -0.061 0.000 1.116 203 S CA -0.739 57.432 58.200 -0.049 0.000 1.093 203 S CB 1.591 64.691 63.200 -0.166 0.000 1.017 203 S HN 0.471 nan 8.310 nan 0.000 0.482 204 L N 4.050 125.109 121.223 -0.273 0.000 2.305 204 L HA 0.644 5.026 4.340 0.069 0.000 0.284 204 L C -1.632 174.949 176.870 -0.482 0.000 1.013 204 L CA -0.319 54.368 54.840 -0.254 0.000 0.819 204 L CB 0.271 42.225 42.059 -0.175 0.000 1.227 204 L HN 0.503 nan 8.230 nan 0.000 0.417 205 F N 5.663 125.380 119.950 -0.389 0.000 2.408 205 F HA 0.515 5.083 4.527 0.068 0.000 0.344 205 F C 0.206 175.871 175.800 -0.225 0.000 1.112 205 F CA -0.321 57.433 58.000 -0.410 0.000 1.096 205 F CB 1.190 39.725 39.000 -0.776 0.000 1.129 205 F HN 0.261 nan 8.300 nan 0.000 0.486 206 I N 5.308 125.893 120.570 0.025 0.000 2.354 206 I HA 0.264 4.475 4.170 0.069 0.000 0.286 206 I C -0.806 175.353 176.117 0.070 0.000 1.007 206 I CA -0.607 60.712 61.300 0.032 0.000 1.167 206 I CB 1.027 39.007 38.000 -0.034 0.000 1.320 206 I HN 0.303 nan 8.210 nan 0.000 0.458 207 I N 5.999 126.642 120.570 0.121 0.000 2.291 207 I HA 0.354 4.566 4.170 0.069 0.000 0.290 207 I C 0.607 176.790 176.117 0.110 0.000 1.050 207 I CA -0.384 60.958 61.300 0.071 0.000 1.245 207 I CB 0.823 38.850 38.000 0.044 0.000 1.405 207 I HN 0.519 nan 8.210 nan 0.000 0.478 208 A N 4.857 127.699 122.820 0.036 0.000 2.273 208 A HA 0.639 5.000 4.320 0.069 0.000 0.320 208 A C 0.117 177.736 177.584 0.059 0.000 1.358 208 A CA -0.372 51.711 52.037 0.077 0.000 0.910 208 A CB 0.694 19.717 19.000 0.038 0.000 1.159 208 A HN 0.622 nan 8.150 nan 0.000 0.526 209 S N 2.240 118.045 115.700 0.174 0.000 2.653 209 S HA 0.235 4.746 4.470 0.069 0.000 0.268 209 S C 0.643 175.389 174.600 0.243 0.000 1.153 209 S CA -0.494 57.783 58.200 0.128 0.000 1.036 209 S CB 0.852 63.973 63.200 -0.130 0.000 1.103 209 S HN 0.799 nan 8.310 nan 0.000 0.466 210 K N 2.278 122.830 120.400 0.253 0.000 2.034 210 K HA -0.154 4.207 4.320 0.069 0.000 0.214 210 K C 1.782 178.338 176.600 -0.073 0.000 1.051 210 K CA 2.654 58.970 56.287 0.048 0.000 0.931 210 K CB -0.411 32.167 32.500 0.130 0.000 0.715 210 K HN 0.765 nan 8.250 nan 0.000 0.446 211 T N -2.888 111.675 114.554 0.015 0.000 3.054 211 T HA -0.035 4.357 4.350 0.069 0.000 0.259 211 T C 0.871 175.642 174.700 0.117 0.000 1.092 211 T CA 0.419 62.531 62.100 0.020 0.000 1.121 211 T CB -0.270 68.608 68.868 0.017 0.000 0.912 211 T HN 0.327 nan 8.240 nan 0.000 0.489 212 F N 2.381 122.286 119.950 -0.075 0.000 3.093 212 F HA -0.276 4.292 4.527 0.068 0.000 0.287 212 F C 1.095 176.861 175.800 -0.056 0.000 0.882 212 F CA 1.072 59.023 58.000 -0.082 0.000 1.063 212 F CB -1.747 37.195 39.000 -0.096 0.000 1.097 212 F HN 0.540 nan 8.300 nan 0.000 0.604 213 T N -5.349 109.194 114.554 -0.017 0.000 3.087 213 T HA 0.187 4.578 4.350 0.069 0.000 0.283 213 T C 0.599 175.268 174.700 -0.050 0.000 0.956 213 T CA 0.521 62.611 62.100 -0.018 0.000 0.894 213 T CB 0.064 68.949 68.868 0.027 0.000 1.160 213 T HN 0.108 nan 8.240 nan 0.000 0.532 214 T N 3.131 117.638 114.554 -0.079 0.000 2.908 214 T HA 0.061 4.452 4.350 0.069 0.000 0.301 214 T C 1.252 175.906 174.700 -0.075 0.000 1.019 214 T CA 0.062 62.123 62.100 -0.065 0.000 1.152 214 T CB 1.399 70.226 68.868 -0.068 0.000 0.966 214 T HN 0.405 nan 8.240 nan 0.000 0.540 215 Q N 2.389 122.164 119.800 -0.041 0.000 2.061 215 Q HA -0.207 4.175 4.340 0.069 0.000 0.204 215 Q C 1.770 177.745 176.000 -0.041 0.000 0.984 215 Q CA 1.882 57.666 55.803 -0.032 0.000 0.846 215 Q CB 0.033 28.765 28.738 -0.011 0.000 0.902 215 Q HN 0.736 nan 8.270 nan 0.000 0.421 216 E N -0.392 119.786 120.200 -0.036 0.000 2.058 216 E HA -0.158 4.233 4.350 0.069 0.000 0.194 216 E C 2.014 178.578 176.600 -0.059 0.000 0.997 216 E CA 1.995 58.376 56.400 -0.031 0.000 0.801 216 E CB -0.231 29.461 29.700 -0.014 0.000 0.746 216 E HN 0.334 nan 8.360 nan 0.000 0.450 217 T N 0.822 115.316 114.554 -0.100 0.000 2.770 217 T HA -0.066 4.325 4.350 0.069 0.000 0.263 217 T C 1.693 176.254 174.700 -0.232 0.000 1.039 217 T CA 0.758 62.760 62.100 -0.163 0.000 1.142 217 T CB -0.069 68.674 68.868 -0.208 0.000 0.868 217 T HN 0.021 nan 8.240 nan 0.000 0.435 218 I N 1.848 122.273 120.570 -0.242 0.000 2.315 218 I HA -0.097 4.114 4.170 0.069 0.000 0.248 218 I C 2.587 178.664 176.117 -0.066 0.000 1.117 218 I CA 1.389 62.550 61.300 -0.231 0.000 1.404 218 I CB -1.833 36.066 38.000 -0.169 0.000 1.071 218 I HN 0.258 nan 8.210 nan 0.000 0.419 219 T N 1.363 115.891 114.554 -0.043 0.000 2.708 219 T HA -0.127 4.264 4.350 0.069 0.000 0.266 219 T C 1.787 176.484 174.700 -0.005 0.000 1.037 219 T CA 1.333 63.430 62.100 -0.005 0.000 1.146 219 T CB -0.267 68.597 68.868 -0.006 0.000 0.865 219 T HN 0.249 nan 8.240 nan 0.000 0.435 220 N N 1.521 120.203 118.700 -0.031 0.000 2.094 220 N HA -0.075 4.706 4.740 0.069 0.000 0.191 220 N C 2.097 177.589 175.510 -0.030 0.000 1.023 220 N CA 1.481 54.509 53.050 -0.037 0.000 0.857 220 N CB -0.567 37.891 38.487 -0.050 0.000 1.013 220 N HN 0.446 nan 8.380 nan 0.000 0.426 221 A N 1.185 123.980 122.820 -0.042 0.000 1.930 221 A HA -0.119 4.242 4.320 0.069 0.000 0.217 221 A C 2.096 179.818 177.584 0.231 0.000 1.175 221 A CA 1.267 53.318 52.037 0.023 0.000 0.627 221 A CB -0.402 18.427 19.000 -0.286 0.000 0.815 221 A HN 0.342 nan 8.150 nan 0.000 0.443 222 E N -0.873 119.467 120.200 0.233 0.000 2.106 222 E HA -0.114 4.277 4.350 0.069 0.000 0.192 222 E C 2.014 178.655 176.600 0.067 0.000 0.984 222 E CA 1.476 57.976 56.400 0.167 0.000 0.806 222 E CB -0.273 29.503 29.700 0.127 0.000 0.750 222 E HN 0.574 nan 8.360 nan 0.000 0.458 223 T N 0.917 115.500 114.554 0.048 0.000 2.746 223 T HA -0.152 4.239 4.350 0.069 0.000 0.267 223 T C 1.981 176.711 174.700 0.050 0.000 1.039 223 T CA 1.232 63.353 62.100 0.035 0.000 1.142 223 T CB -0.176 68.694 68.868 0.003 0.000 0.866 223 T HN 0.239 nan 8.240 nan 0.000 0.444 224 A N 1.432 124.241 122.820 -0.018 0.000 1.902 224 A HA -0.086 4.275 4.320 0.069 0.000 0.217 224 A C 2.213 179.894 177.584 0.162 0.000 1.181 224 A CA 1.906 53.866 52.037 -0.130 0.000 0.623 224 A CB -0.502 18.149 19.000 -0.581 0.000 0.818 224 A HN 0.469 nan 8.150 nan 0.000 0.443 225 K N -0.235 120.254 120.400 0.148 0.000 2.097 225 K HA -0.190 4.172 4.320 0.069 0.000 0.206 225 K C 2.070 178.753 176.600 0.138 0.000 1.049 225 K CA 1.610 57.932 56.287 0.060 0.000 0.933 225 K CB -0.148 32.161 32.500 -0.318 0.000 0.717 225 K HN 0.640 nan 8.250 nan 0.000 0.442 226 E N -0.454 119.805 120.200 0.098 0.000 2.051 226 E HA -0.235 4.156 4.350 0.069 0.000 0.192 226 E C 1.779 178.466 176.600 0.144 0.000 0.991 226 E CA 1.405 57.853 56.400 0.080 0.000 0.799 226 E CB -0.279 29.456 29.700 0.059 0.000 0.748 226 E HN 0.513 nan 8.360 nan 0.000 0.449 227 W N 0.447 121.760 121.300 0.023 0.000 2.358 227 W HA -0.246 4.456 4.660 0.070 0.000 0.303 227 W C 1.913 178.471 176.519 0.066 0.000 1.208 227 W CA 1.876 59.243 57.345 0.037 0.000 1.274 227 W CB -0.563 28.926 29.460 0.048 0.000 1.138 227 W HN 0.199 nan 8.180 nan 0.000 0.515 228 F N 0.727 120.762 119.950 0.142 0.000 2.113 228 F HA -0.146 4.423 4.527 0.070 0.000 0.297 228 F C 2.006 177.677 175.800 -0.216 0.000 1.103 228 F CA 2.144 60.105 58.000 -0.064 0.000 1.248 228 F CB -0.769 38.396 39.000 0.274 0.000 0.999 228 F HN -0.166 nan 8.300 nan 0.000 0.475 229 L N -0.025 121.079 121.223 -0.199 0.000 2.291 229 L HA -0.121 4.261 4.340 0.069 0.000 0.214 229 L C 2.221 178.891 176.870 -0.333 0.000 1.120 229 L CA 1.030 55.670 54.840 -0.333 0.000 0.799 229 L CB -0.627 41.367 42.059 -0.109 0.000 0.925 229 L HN 0.172 nan 8.230 nan 0.000 0.446 230 E N 0.007 120.051 120.200 -0.260 0.000 2.204 230 E HA -0.206 4.185 4.350 0.069 0.000 0.195 230 E C 2.133 178.552 176.600 -0.301 0.000 0.990 230 E CA 1.173 57.437 56.400 -0.227 0.000 0.821 230 E CB 0.010 29.613 29.700 -0.162 0.000 0.750 230 E HN 0.530 nan 8.360 nan 0.000 0.477 231 A N 0.514 123.061 122.820 -0.456 0.000 1.901 231 A HA 0.262 4.623 4.320 0.069 0.000 0.210 231 A C 2.199 179.479 177.584 -0.506 0.000 1.208 231 A CA 0.832 52.607 52.037 -0.436 0.000 0.644 231 A CB -0.213 18.490 19.000 -0.494 0.000 0.863 231 A HN 0.251 nan 8.150 nan 0.000 0.454 232 A N -0.545 121.702 122.820 -0.956 0.000 1.930 232 A HA 0.108 4.469 4.320 0.069 0.000 0.215 232 A C 1.236 178.464 177.584 -0.593 0.000 1.176 232 A CA 1.393 52.678 52.037 -1.254 0.000 0.632 232 A CB -0.387 17.385 19.000 -2.047 0.000 0.819 232 A HN 0.479 nan 8.150 nan 0.000 0.445 233 K N -0.681 119.446 120.400 -0.455 0.000 3.069 233 K HA -0.192 4.170 4.320 0.069 0.000 0.267 233 K C -0.857 175.634 176.600 -0.181 0.000 1.082 233 K CA 0.959 57.096 56.287 -0.249 0.000 0.782 233 K CB -1.483 30.912 32.500 -0.176 0.000 1.230 233 K HN 0.578 nan 8.250 nan 0.000 0.488 234 D N -1.146 119.136 120.400 -0.197 0.000 2.470 234 D HA 0.218 4.900 4.640 0.069 0.000 0.233 234 D C -2.222 174.064 176.300 -0.023 0.000 1.372 234 D CA -2.084 51.862 54.000 -0.090 0.000 0.994 234 D CB 1.700 42.463 40.800 -0.061 0.000 1.377 234 D HN -0.280 nan 8.370 nan 0.000 0.586 235 P HA -0.051 nan 4.420 nan 0.000 0.220 235 P C 1.351 178.690 177.300 0.065 0.000 1.148 235 P CA 0.576 63.686 63.100 0.017 0.000 0.803 235 P CB 0.454 32.142 31.700 -0.020 0.000 0.782 236 S N -0.789 114.949 115.700 0.064 0.000 2.419 236 S HA -0.112 4.399 4.470 0.069 0.000 0.233 236 S C 1.906 176.602 174.600 0.161 0.000 1.016 236 S CA 1.161 59.413 58.200 0.088 0.000 0.974 236 S CB -0.764 62.475 63.200 0.064 0.000 0.786 236 S HN 0.141 nan 8.310 nan 0.000 0.492 237 A N 0.483 123.438 122.820 0.225 0.000 2.066 237 A HA 0.051 4.413 4.320 0.069 0.000 0.218 237 A C 2.116 180.028 177.584 0.547 0.000 1.157 237 A CA 0.780 53.062 52.037 0.408 0.000 0.670 237 A CB -0.500 18.726 19.000 0.376 0.000 0.804 237 A HN 0.363 nan 8.150 nan 0.000 0.453 238 V N 0.011 120.176 119.914 0.418 0.000 2.469 238 V HA -0.306 3.855 4.120 0.069 0.000 0.251 238 V C 2.973 179.265 176.094 0.330 0.000 1.064 238 V CA 1.846 64.326 62.300 0.299 0.000 1.066 238 V CB -1.166 30.709 31.823 0.087 0.000 0.667 238 V HN 0.605 nan 8.190 nan 0.000 0.461 239 A N -0.452 122.529 122.820 0.267 0.000 2.070 239 A HA -0.209 4.152 4.320 0.069 0.000 0.220 239 A C 2.222 180.019 177.584 0.355 0.000 1.159 239 A CA 1.668 53.861 52.037 0.259 0.000 0.656 239 A CB -0.352 18.751 19.000 0.172 0.000 0.800 239 A HN 0.595 nan 8.150 nan 0.000 0.453 240 K N -1.674 118.933 120.400 0.346 0.000 2.400 240 K HA 0.074 4.435 4.320 0.069 0.000 0.194 240 K C 0.672 177.404 176.600 0.220 0.000 1.033 240 K CA 0.656 57.130 56.287 0.311 0.000 1.021 240 K CB 0.108 32.682 32.500 0.124 0.000 0.808 240 K HN 0.600 nan 8.250 nan 0.000 0.505 241 H N -1.661 117.600 119.070 0.318 0.000 3.398 241 H HA 0.198 4.795 4.556 0.068 0.000 0.260 241 H C -0.734 174.510 175.328 -0.140 0.000 1.189 241 H CA -0.010 56.072 56.048 0.056 0.000 1.145 241 H CB 0.741 30.329 29.762 -0.291 0.000 1.599 241 H HN -0.061 nan 8.280 nan 0.000 0.615 242 F N 1.735 121.794 119.950 0.182 0.000 2.547 242 F HA 0.362 4.929 4.527 0.067 0.000 0.316 242 F C -0.073 175.785 175.800 0.097 0.000 1.121 242 F CA -1.213 56.888 58.000 0.168 0.000 0.911 242 F CB 2.169 41.270 39.000 0.168 0.000 1.179 242 F HN -0.238 nan 8.300 nan 0.000 0.443 243 V N 0.557 120.582 119.914 0.186 0.000 2.735 243 V HA 0.990 5.152 4.120 0.069 0.000 0.310 243 V C -0.740 175.404 176.094 0.083 0.000 1.061 243 V CA -0.938 61.377 62.300 0.025 0.000 0.913 243 V CB 1.294 33.001 31.823 -0.194 0.000 1.005 243 V HN 0.942 nan 8.190 nan 0.000 0.428 244 A N 5.315 128.152 122.820 0.028 0.000 2.324 244 A HA 0.917 5.279 4.320 0.069 0.000 0.330 244 A C -0.605 176.983 177.584 0.008 0.000 1.165 244 A CA -0.794 51.275 52.037 0.054 0.000 0.813 244 A CB 1.021 19.931 19.000 -0.150 0.000 1.197 244 A HN 1.091 nan 8.150 nan 0.000 0.484 245 L N 2.041 123.332 121.223 0.113 0.000 2.342 245 L HA 0.715 5.096 4.340 0.069 0.000 0.276 245 L C 0.053 177.101 176.870 0.296 0.000 0.997 245 L CA -0.209 54.718 54.840 0.145 0.000 0.838 245 L CB 1.302 43.427 42.059 0.110 0.000 1.224 245 L HN 0.687 nan 8.230 nan 0.000 0.416 246 S N 0.033 115.810 115.700 0.129 0.000 2.636 246 S HA 0.427 4.938 4.470 0.069 0.000 0.268 246 S C 0.354 174.586 174.600 -0.614 0.000 1.159 246 S CA 0.236 58.345 58.200 -0.150 0.000 0.815 246 S CB 1.835 64.956 63.200 -0.132 0.000 1.130 246 S HN 0.720 nan 8.310 nan 0.000 0.471 247 T N -0.577 113.556 114.554 -0.703 0.000 3.023 247 T HA 0.308 4.700 4.350 0.069 0.000 0.253 247 T C 0.224 174.711 174.700 -0.354 0.000 1.038 247 T CA 0.031 61.751 62.100 -0.634 0.000 0.962 247 T CB -0.238 68.228 68.868 -0.671 0.000 1.018 247 T HN 0.320 nan 8.240 nan 0.000 0.521 248 N N 1.726 120.262 118.700 -0.273 0.000 2.817 248 N HA 0.271 5.052 4.740 0.069 0.000 0.234 248 N C 0.765 176.148 175.510 -0.212 0.000 1.066 248 N CA -0.062 52.882 53.050 -0.177 0.000 0.926 248 N CB 1.017 39.457 38.487 -0.079 0.000 1.176 248 N HN 0.156 nan 8.380 nan 0.000 0.506 249 T N 0.789 115.228 114.554 -0.191 0.000 2.720 249 T HA -0.147 4.244 4.350 0.069 0.000 0.268 249 T C 1.839 176.453 174.700 -0.144 0.000 1.037 249 T CA 1.731 63.721 62.100 -0.182 0.000 1.144 249 T CB -0.022 68.768 68.868 -0.131 0.000 0.864 249 T HN 0.572 nan 8.240 nan 0.000 0.444 250 A N 1.908 124.672 122.820 -0.093 0.000 1.883 250 A HA -0.154 4.207 4.320 0.069 0.000 0.217 250 A C 2.316 179.879 177.584 -0.035 0.000 1.186 250 A CA 1.373 53.379 52.037 -0.052 0.000 0.624 250 A CB -0.323 18.661 19.000 -0.027 0.000 0.822 250 A HN 0.243 nan 8.150 nan 0.000 0.444 251 K N -0.358 120.024 120.400 -0.029 0.000 2.155 251 K HA 0.022 4.383 4.320 0.069 0.000 0.203 251 K C 1.994 178.612 176.600 0.030 0.000 1.052 251 K CA 1.011 57.335 56.287 0.062 0.000 0.948 251 K CB -0.654 31.936 32.500 0.150 0.000 0.728 251 K HN 0.360 nan 8.250 nan 0.000 0.448 252 V N 1.639 121.354 119.914 -0.331 0.000 2.261 252 V HA -0.248 3.914 4.120 0.069 0.000 0.246 252 V C 2.490 178.504 176.094 -0.132 0.000 1.047 252 V CA 1.732 63.665 62.300 -0.613 0.000 1.015 252 V CB -0.334 31.046 31.823 -0.739 0.000 0.642 252 V HN 0.319 nan 8.190 nan 0.000 0.446 253 K N -0.437 119.906 120.400 -0.095 0.000 2.057 253 K HA -0.240 4.121 4.320 0.069 0.000 0.207 253 K C 2.268 178.879 176.600 0.018 0.000 1.049 253 K CA 1.801 58.071 56.287 -0.030 0.000 0.931 253 K CB -0.154 32.322 32.500 -0.041 0.000 0.714 253 K HN 0.524 nan 8.250 nan 0.000 0.440 254 E N -0.297 119.928 120.200 0.042 0.000 2.085 254 E HA -0.233 4.158 4.350 0.069 0.000 0.194 254 E C 1.766 178.428 176.600 0.102 0.000 0.994 254 E CA 1.272 57.711 56.400 0.065 0.000 0.801 254 E CB -0.136 29.614 29.700 0.084 0.000 0.743 254 E HN 0.301 nan 8.360 nan 0.000 0.453 255 F N -0.357 119.624 119.950 0.052 0.000 2.216 255 F HA -0.023 4.548 4.527 0.072 0.000 0.300 255 F C 1.373 177.172 175.800 -0.001 0.000 1.085 255 F CA 1.876 59.923 58.000 0.078 0.000 1.326 255 F CB 0.286 39.453 39.000 0.277 0.000 1.027 255 F HN 0.137 nan 8.300 nan 0.000 0.497 256 G N 0.585 109.366 108.800 -0.032 0.000 2.173 256 G HA2 -0.120 3.881 3.960 0.069 0.000 0.142 256 G HA3 -0.120 3.881 3.960 0.069 0.000 0.142 256 G C -0.103 174.784 174.900 -0.021 0.000 1.019 256 G CA -0.088 44.926 45.100 -0.144 0.000 0.699 256 G HN 0.305 nan 8.290 nan 0.000 0.495 257 I N 1.628 122.272 120.570 0.123 0.000 2.377 257 I HA 0.312 4.524 4.170 0.069 0.000 0.293 257 I C -0.087 176.041 176.117 0.019 0.000 0.987 257 I CA -0.780 60.582 61.300 0.103 0.000 1.185 257 I CB 1.485 39.585 38.000 0.167 0.000 1.341 257 I HN 0.057 nan 8.210 nan 0.000 0.455 258 D N 7.937 128.348 120.400 0.017 0.000 2.345 258 D HA 0.113 4.795 4.640 0.069 0.000 0.247 258 D C -1.724 174.556 176.300 -0.033 0.000 1.108 258 D CA -1.510 52.486 54.000 -0.007 0.000 0.894 258 D CB 2.024 42.831 40.800 0.011 0.000 1.203 258 D HN 0.212 nan 8.370 nan 0.000 0.430 259 P HA -0.217 nan 4.420 nan 0.000 0.218 259 P C 1.091 178.358 177.300 -0.056 0.000 1.146 259 P CA 1.601 64.659 63.100 -0.071 0.000 0.820 259 P CB 0.128 31.792 31.700 -0.059 0.000 0.778 260 Q N -0.510 119.273 119.800 -0.029 0.000 2.291 260 Q HA -0.116 4.265 4.340 0.069 0.000 0.205 260 Q C 0.811 176.792 176.000 -0.032 0.000 0.970 260 Q CA 1.605 57.398 55.803 -0.017 0.000 0.876 260 Q CB -1.333 27.412 28.738 0.011 0.000 0.935 260 Q HN 0.325 nan 8.270 nan 0.000 0.455 261 N N -0.102 118.577 118.700 -0.035 0.000 2.320 261 N HA 0.234 5.015 4.740 0.069 0.000 0.237 261 N C -0.858 174.583 175.510 -0.116 0.000 1.129 261 N CA -0.177 52.834 53.050 -0.066 0.000 0.854 261 N CB 0.463 38.965 38.487 0.025 0.000 1.083 261 N HN 0.267 nan 8.380 nan 0.000 0.504 262 M N 1.349 120.874 119.600 -0.124 0.000 2.321 262 M HA 0.398 4.920 4.480 0.069 0.000 0.315 262 M C -1.869 174.348 176.300 -0.138 0.000 1.052 262 M CA -0.670 54.544 55.300 -0.143 0.000 0.936 262 M CB 1.494 33.994 32.600 -0.167 0.000 1.639 262 M HN -0.075 nan 8.290 nan 0.000 0.433 263 L N 5.352 126.498 121.223 -0.128 0.000 2.287 263 L HA 0.470 4.851 4.340 0.069 0.000 0.287 263 L C 0.013 176.822 176.870 -0.101 0.000 1.022 263 L CA -0.792 53.988 54.840 -0.100 0.000 0.814 263 L CB 1.463 43.473 42.059 -0.082 0.000 1.217 263 L HN 0.661 nan 8.230 nan 0.000 0.420 264 E N 4.019 124.112 120.200 -0.179 0.000 2.248 264 E HA 0.497 4.888 4.350 0.069 0.000 0.272 264 E C -0.930 175.300 176.600 -0.615 0.000 1.008 264 E CA -0.472 55.704 56.400 -0.374 0.000 0.856 264 E CB 2.073 31.509 29.700 -0.441 0.000 1.120 264 E HN 0.439 nan 8.360 nan 0.000 0.397 265 F N -1.652 117.686 119.950 -1.020 0.000 2.876 265 F HA 0.782 5.347 4.527 0.063 0.000 0.358 265 F C -0.611 174.297 175.800 -1.486 0.000 1.209 265 F CA -1.277 55.818 58.000 -1.509 0.000 1.051 265 F CB 1.264 39.916 39.000 -0.581 0.000 1.474 265 F HN 0.296 nan 8.300 nan 0.000 0.521 266 W N 0.768 121.780 121.300 -0.480 0.000 2.975 266 W HA 0.190 4.892 4.660 0.069 0.000 0.342 266 W C 0.015 176.120 176.519 -0.690 0.000 1.168 266 W CA -0.337 56.528 57.345 -0.801 0.000 1.141 266 W CB 1.255 29.849 29.460 -1.443 0.000 1.445 266 W HN 0.698 nan 8.180 nan 0.000 0.560 267 D N -0.670 119.544 120.400 -0.310 0.000 2.263 267 D HA -0.207 4.474 4.640 0.069 0.000 0.208 267 D C 1.478 177.801 176.300 0.038 0.000 0.971 267 D CA 1.273 55.206 54.000 -0.111 0.000 0.867 267 D CB -0.570 40.222 40.800 -0.014 0.000 0.929 267 D HN 0.523 nan 8.370 nan 0.000 0.492 268 W N 0.614 122.032 121.300 0.197 0.000 3.292 268 W HA 0.344 5.047 4.660 0.073 0.000 0.263 268 W C -0.605 176.033 176.519 0.197 0.000 1.318 268 W CA -0.631 56.797 57.345 0.138 0.000 1.663 268 W CB -0.435 29.061 29.460 0.060 0.000 1.114 268 W HN -0.252 nan 8.180 nan 0.000 0.706 269 V N 2.618 122.739 119.914 0.345 0.000 2.304 269 V HA 0.442 4.603 4.120 0.069 0.000 0.269 269 V C 0.983 177.314 176.094 0.394 0.000 1.036 269 V CA -0.629 61.940 62.300 0.447 0.000 0.840 269 V CB 0.266 32.373 31.823 0.474 0.000 1.036 269 V HN 0.132 nan 8.190 nan 0.000 0.466 270 G N 3.214 112.268 108.800 0.423 0.000 2.442 270 G HA2 0.397 4.398 3.960 0.069 0.000 0.249 270 G HA3 0.397 4.398 3.960 0.069 0.000 0.249 270 G C 1.114 176.206 174.900 0.319 0.000 1.263 270 G CA 0.196 45.531 45.100 0.392 0.000 0.846 270 G HN 0.861 nan 8.290 nan 0.000 0.555 271 G N 1.860 110.779 108.800 0.197 0.000 2.491 271 G HA2 -0.291 3.710 3.960 0.069 0.000 0.218 271 G HA3 -0.291 3.710 3.960 0.069 0.000 0.218 271 G C 1.684 176.581 174.900 -0.005 0.000 1.180 271 G CA 0.969 46.127 45.100 0.096 0.000 0.774 271 G HN 0.798 nan 8.290 nan 0.000 0.562 272 R N -0.820 119.620 120.500 -0.100 0.000 2.339 272 R HA 0.115 4.496 4.340 0.069 0.000 0.199 272 R C 0.378 176.370 176.300 -0.512 0.000 1.018 272 R CA 0.626 56.503 56.100 -0.371 0.000 1.036 272 R CB -0.324 29.667 30.300 -0.515 0.000 0.899 272 R HN 0.477 nan 8.270 nan 0.000 0.473 273 Y N 0.464 120.787 120.300 0.039 0.000 2.715 273 Y HA 0.202 4.790 4.550 0.064 0.000 0.255 273 Y C 1.220 177.269 175.900 0.248 0.000 1.139 273 Y CA -0.380 57.789 58.100 0.115 0.000 1.151 273 Y CB 1.251 39.650 38.460 -0.102 0.000 1.201 273 Y HN 0.204 nan 8.280 nan 0.000 0.556 274 S N -0.810 114.991 115.700 0.168 0.000 2.511 274 S HA -0.032 4.480 4.470 0.069 0.000 0.214 274 S C 1.650 176.201 174.600 -0.082 0.000 0.997 274 S CA 0.087 58.321 58.200 0.055 0.000 0.908 274 S CB -0.486 62.643 63.200 -0.118 0.000 0.803 274 S HN 0.448 nan 8.310 nan 0.000 0.504 275 L N -1.166 119.915 121.223 -0.237 0.000 2.261 275 L HA 0.256 4.637 4.340 0.069 0.000 0.216 275 L C 1.844 178.583 176.870 -0.218 0.000 1.114 275 L CA 0.972 55.606 54.840 -0.343 0.000 0.777 275 L CB -1.607 40.119 42.059 -0.554 0.000 0.910 275 L HN 0.363 nan 8.230 nan 0.000 0.440 276 W N 0.914 122.296 121.300 0.137 0.000 2.595 276 W HA 0.148 4.848 4.660 0.066 0.000 0.257 276 W C 1.885 178.571 176.519 0.278 0.000 1.267 276 W CA 0.460 57.903 57.345 0.162 0.000 1.300 276 W CB -0.750 28.783 29.460 0.122 0.000 1.120 276 W HN 0.391 nan 8.180 nan 0.000 0.618 277 S N 0.234 116.140 115.700 0.343 0.000 2.590 277 S HA 0.650 5.161 4.470 0.069 0.000 0.282 277 S C 1.647 176.318 174.600 0.118 0.000 1.136 277 S CA -0.114 58.233 58.200 0.245 0.000 1.030 277 S CB 0.441 63.655 63.200 0.024 0.000 1.195 277 S HN 0.027 nan 8.310 nan 0.000 0.506 278 A N 0.362 123.178 122.820 -0.007 0.000 1.986 278 A HA -0.047 4.314 4.320 0.069 0.000 0.220 278 A C 2.078 179.568 177.584 -0.157 0.000 1.171 278 A CA 1.477 53.480 52.037 -0.056 0.000 0.640 278 A CB -1.215 17.772 19.000 -0.022 0.000 0.811 278 A HN 0.726 nan 8.150 nan 0.000 0.451 279 I N -0.049 120.325 120.570 -0.326 0.000 2.530 279 I HA -0.213 3.998 4.170 0.069 0.000 0.257 279 I C 2.312 178.339 176.117 -0.149 0.000 1.179 279 I CA 1.502 62.638 61.300 -0.273 0.000 1.440 279 I CB -1.624 36.130 38.000 -0.410 0.000 1.087 279 I HN 0.392 nan 8.210 nan 0.000 0.440 280 G N 0.286 109.013 108.800 -0.122 0.000 3.026 280 G HA2 -0.059 3.943 3.960 0.069 0.000 0.208 280 G HA3 -0.059 3.943 3.960 0.069 0.000 0.208 280 G C 1.600 176.282 174.900 -0.364 0.000 1.169 280 G CA -0.156 44.857 45.100 -0.145 0.000 0.788 280 G HN 0.278 nan 8.290 nan 0.000 0.533 281 L N 2.063 123.134 121.223 -0.254 0.000 2.043 281 L HA -0.166 4.215 4.340 0.069 0.000 0.212 281 L C 3.065 179.849 176.870 -0.143 0.000 1.075 281 L CA 2.661 57.379 54.840 -0.204 0.000 0.752 281 L CB -0.599 41.411 42.059 -0.082 0.000 0.891 281 L HN 0.306 nan 8.230 nan 0.000 0.432 282 S N -0.957 114.689 115.700 -0.089 0.000 2.400 282 S HA -0.202 4.309 4.470 0.069 0.000 0.232 282 S C 2.003 176.605 174.600 0.004 0.000 1.025 282 S CA 1.527 59.690 58.200 -0.061 0.000 0.993 282 S CB -1.064 62.086 63.200 -0.083 0.000 0.808 282 S HN 0.545 nan 8.310 nan 0.000 0.478 283 I N 2.468 123.033 120.570 -0.008 0.000 2.142 283 I HA -0.136 4.075 4.170 0.069 0.000 0.240 283 I C 3.129 179.265 176.117 0.032 0.000 1.078 283 I CA 1.245 62.578 61.300 0.055 0.000 1.343 283 I CB -0.813 37.242 38.000 0.092 0.000 1.046 283 I HN 0.406 nan 8.210 nan 0.000 0.405 284 A N 0.931 123.646 122.820 -0.176 0.000 1.908 284 A HA -0.169 4.193 4.320 0.069 0.000 0.218 284 A C 2.329 179.921 177.584 0.014 0.000 1.181 284 A CA 1.527 53.500 52.037 -0.106 0.000 0.627 284 A CB -0.955 17.875 19.000 -0.284 0.000 0.818 284 A HN 0.393 nan 8.150 nan 0.000 0.445 285 L N -1.795 119.415 121.223 -0.022 0.000 2.046 285 L HA -0.208 4.173 4.340 0.069 0.000 0.208 285 L C 2.682 179.584 176.870 0.053 0.000 1.077 285 L CA 1.759 56.584 54.840 -0.025 0.000 0.747 285 L CB -0.527 41.485 42.059 -0.079 0.000 0.896 285 L HN 0.579 nan 8.230 nan 0.000 0.432 286 H N -0.398 118.658 119.070 -0.024 0.000 2.343 286 H HA -0.078 4.520 4.556 0.070 0.000 0.303 286 H C 1.825 177.180 175.328 0.046 0.000 1.068 286 H CA 1.856 57.905 56.048 0.001 0.000 1.359 286 H CB 0.198 29.969 29.762 0.014 0.000 1.402 286 H HN 0.177 nan 8.280 nan 0.000 0.515 287 V N -3.174 116.782 119.914 0.070 0.000 3.660 287 V HA 0.489 4.650 4.120 0.069 0.000 0.276 287 V C 0.895 177.112 176.094 0.205 0.000 1.317 287 V CA 0.490 62.850 62.300 0.098 0.000 1.097 287 V CB -0.234 31.666 31.823 0.128 0.000 0.863 287 V HN 0.670 nan 8.190 nan 0.000 0.438 288 G N -0.078 108.800 108.800 0.131 0.000 2.675 288 G HA2 -0.208 3.794 3.960 0.069 0.000 0.686 288 G HA3 -0.208 3.794 3.960 0.069 0.000 0.686 288 G C -0.428 174.573 174.900 0.168 0.000 1.215 288 G CA -0.044 45.126 45.100 0.116 0.000 0.777 288 G HN 0.407 nan 8.290 nan 0.000 0.638 289 F N 1.475 121.455 119.950 0.049 0.000 2.234 289 F HA -0.048 4.519 4.527 0.068 0.000 0.299 289 F C 2.646 178.528 175.800 0.138 0.000 1.087 289 F CA 2.469 60.543 58.000 0.122 0.000 1.340 289 F CB 0.089 39.140 39.000 0.086 0.000 1.031 289 F HN 0.686 nan 8.300 nan 0.000 0.500 290 D N -0.753 119.718 120.400 0.118 0.000 2.106 290 D HA -0.306 4.375 4.640 0.069 0.000 0.191 290 D C 1.821 178.069 176.300 -0.086 0.000 0.997 290 D CA 2.357 56.340 54.000 -0.029 0.000 0.834 290 D CB -1.343 39.372 40.800 -0.143 0.000 0.956 290 D HN 0.509 nan 8.370 nan 0.000 0.448 291 H N -1.428 117.636 119.070 -0.011 0.000 2.389 291 H HA 0.023 4.620 4.556 0.068 0.000 0.299 291 H C 1.804 177.083 175.328 -0.081 0.000 1.081 291 H CA 0.927 56.929 56.048 -0.076 0.000 1.345 291 H CB -0.190 29.524 29.762 -0.081 0.000 1.393 291 H HN 0.097 nan 8.280 nan 0.000 0.520 292 F N 1.983 121.870 119.950 -0.105 0.000 2.134 292 F HA -0.178 4.390 4.527 0.067 0.000 0.299 292 F C 2.113 177.754 175.800 -0.266 0.000 1.097 292 F CA 1.464 59.334 58.000 -0.215 0.000 1.264 292 F CB -0.093 38.717 39.000 -0.317 0.000 1.001 292 F HN 0.099 nan 8.300 nan 0.000 0.479 293 E N -0.378 119.586 120.200 -0.393 0.000 2.110 293 E HA -0.272 4.120 4.350 0.069 0.000 0.193 293 E C 2.148 178.645 176.600 -0.171 0.000 0.988 293 E CA 1.487 57.690 56.400 -0.327 0.000 0.804 293 E CB -0.211 29.375 29.700 -0.190 0.000 0.745 293 E HN 0.617 nan 8.360 nan 0.000 0.458 294 Q N 0.265 120.009 119.800 -0.094 0.000 2.119 294 Q HA -0.149 4.232 4.340 0.069 0.000 0.201 294 Q C 2.283 178.266 176.000 -0.029 0.000 0.972 294 Q CA 0.739 56.548 55.803 0.010 0.000 0.847 294 Q CB -0.078 28.682 28.738 0.037 0.000 0.903 294 Q HN 0.179 nan 8.270 nan 0.000 0.433 295 L N 0.710 121.858 121.223 -0.124 0.000 1.989 295 L HA -0.211 4.170 4.340 0.069 0.000 0.211 295 L C 1.946 178.784 176.870 -0.053 0.000 1.071 295 L CA 1.673 56.442 54.840 -0.118 0.000 0.749 295 L CB -0.419 41.528 42.059 -0.187 0.000 0.890 295 L HN 0.209 nan 8.230 nan 0.000 0.431 296 L N -1.189 119.928 121.223 -0.176 0.000 2.042 296 L HA -0.248 4.133 4.340 0.069 0.000 0.210 296 L C 2.500 179.313 176.870 -0.094 0.000 1.076 296 L CA 1.555 56.329 54.840 -0.110 0.000 0.749 296 L CB -0.843 41.086 42.059 -0.217 0.000 0.893 296 L HN 0.260 nan 8.230 nan 0.000 0.432 297 S N -0.038 115.620 115.700 -0.070 0.000 2.382 297 S HA -0.107 4.404 4.470 0.069 0.000 0.228 297 S C 2.014 176.500 174.600 -0.191 0.000 1.027 297 S CA 1.155 59.378 58.200 0.037 0.000 0.991 297 S CB -0.485 62.839 63.200 0.207 0.000 0.823 297 S HN 0.622 nan 8.310 nan 0.000 0.469 298 G N 1.285 109.662 108.800 -0.705 0.000 2.402 298 G HA2 -0.014 3.987 3.960 0.069 0.000 0.216 298 G HA3 -0.014 3.987 3.960 0.069 0.000 0.216 298 G C 1.560 176.203 174.900 -0.429 0.000 1.162 298 G CA 0.807 45.110 45.100 -1.328 0.000 0.777 298 G HN 0.559 nan 8.290 nan 0.000 0.539 299 A N 0.459 123.135 122.820 -0.241 0.000 1.902 299 A HA -0.119 4.242 4.320 0.069 0.000 0.217 299 A C 2.105 179.636 177.584 -0.087 0.000 1.181 299 A CA 2.134 54.035 52.037 -0.226 0.000 0.623 299 A CB -0.819 17.770 19.000 -0.686 0.000 0.818 299 A HN 0.502 nan 8.150 nan 0.000 0.443 300 H N -2.168 116.822 119.070 -0.133 0.000 2.352 300 H HA -0.219 4.378 4.556 0.068 0.000 0.299 300 H C 1.757 177.130 175.328 0.076 0.000 1.097 300 H CA 2.238 58.270 56.048 -0.026 0.000 1.311 300 H CB -0.475 29.284 29.762 -0.005 0.000 1.377 300 H HN 0.686 nan 8.280 nan 0.000 0.504 301 W N 0.173 121.436 121.300 -0.061 0.000 2.335 301 W HA -0.295 4.406 4.660 0.068 0.000 0.311 301 W C 2.376 178.894 176.519 -0.002 0.000 1.213 301 W CA 2.089 59.427 57.345 -0.011 0.000 1.274 301 W CB -0.320 29.208 29.460 0.114 0.000 1.148 301 W HN 0.312 nan 8.180 nan 0.000 0.498 302 M N 0.885 120.686 119.600 0.334 0.000 2.229 302 M HA -0.145 4.376 4.480 0.069 0.000 0.264 302 M C 1.386 177.811 176.300 0.208 0.000 1.063 302 M CA 2.005 57.485 55.300 0.299 0.000 1.114 302 M CB -0.839 31.944 32.600 0.304 0.000 1.387 302 M HN -0.139 nan 8.290 nan 0.000 0.420 303 D N -0.221 120.283 120.400 0.173 0.000 2.104 303 D HA -0.187 4.495 4.640 0.069 0.000 0.194 303 D C 2.005 178.323 176.300 0.031 0.000 0.994 303 D CA 1.209 55.383 54.000 0.289 0.000 0.830 303 D CB -0.298 40.638 40.800 0.228 0.000 0.959 303 D HN 0.403 nan 8.370 nan 0.000 0.452 304 Q N -0.229 119.434 119.800 -0.229 0.000 2.079 304 Q HA -0.158 4.224 4.340 0.069 0.000 0.200 304 Q C 2.122 177.881 176.000 -0.403 0.000 0.974 304 Q CA 1.146 56.719 55.803 -0.382 0.000 0.840 304 Q CB -0.715 27.731 28.738 -0.487 0.000 0.898 304 Q HN 0.576 nan 8.270 nan 0.000 0.430 305 H N -0.005 118.740 119.070 -0.541 0.000 2.319 305 H HA -0.164 4.433 4.556 0.068 0.000 0.299 305 H C 1.728 176.938 175.328 -0.198 0.000 1.092 305 H CA 1.805 57.580 56.048 -0.455 0.000 1.302 305 H CB -0.338 29.105 29.762 -0.532 0.000 1.373 305 H HN 0.186 nan 8.280 nan 0.000 0.497 306 F N 0.240 120.023 119.950 -0.278 0.000 2.134 306 F HA -0.107 4.462 4.527 0.069 0.000 0.299 306 F C 2.101 177.615 175.800 -0.477 0.000 1.097 306 F CA 1.163 58.967 58.000 -0.327 0.000 1.264 306 F CB -0.764 38.054 39.000 -0.303 0.000 1.001 306 F HN 0.327 nan 8.300 nan 0.000 0.479 307 L N 0.431 121.221 121.223 -0.721 0.000 2.109 307 L HA -0.089 4.293 4.340 0.069 0.000 0.207 307 L C 1.877 178.353 176.870 -0.655 0.000 1.086 307 L CA 1.760 56.026 54.840 -0.957 0.000 0.760 307 L CB -0.587 40.846 42.059 -1.043 0.000 0.910 307 L HN -0.066 nan 8.230 nan 0.000 0.437 308 K N -1.489 118.603 120.400 -0.513 0.000 2.355 308 K HA 0.276 4.637 4.320 0.069 0.000 0.198 308 K C 0.213 176.604 176.600 -0.348 0.000 1.039 308 K CA 0.129 56.180 56.287 -0.392 0.000 1.075 308 K CB 0.292 32.594 32.500 -0.330 0.000 0.870 308 K HN 0.200 nan 8.250 nan 0.000 0.540 309 T N 4.118 118.423 114.554 -0.416 0.000 2.806 309 T HA 0.286 4.677 4.350 0.069 0.000 0.290 309 T C -2.608 171.927 174.700 -0.275 0.000 0.966 309 T CA -1.519 60.365 62.100 -0.359 0.000 1.060 309 T CB 1.586 70.120 68.868 -0.556 0.000 0.927 309 T HN -0.111 nan 8.240 nan 0.000 0.485 310 P HA 0.108 nan 4.420 nan 0.000 0.265 310 P C 0.923 178.142 177.300 -0.135 0.000 1.187 310 P CA -0.095 62.912 63.100 -0.154 0.000 0.766 310 P CB 0.453 32.082 31.700 -0.118 0.000 0.820 311 L N 2.227 123.379 121.223 -0.119 0.000 2.081 311 L HA -0.239 4.143 4.340 0.069 0.000 0.212 311 L C 2.293 179.115 176.870 -0.079 0.000 1.080 311 L CA 1.665 56.451 54.840 -0.090 0.000 0.754 311 L CB -0.915 41.096 42.059 -0.079 0.000 0.893 311 L HN 0.527 nan 8.230 nan 0.000 0.433 312 E N 0.944 121.095 120.200 -0.083 0.000 2.338 312 E HA -0.214 4.178 4.350 0.069 0.000 0.197 312 E C 0.956 177.522 176.600 -0.057 0.000 1.007 312 E CA 1.184 57.537 56.400 -0.079 0.000 0.849 312 E CB -0.076 29.575 29.700 -0.083 0.000 0.774 312 E HN 0.507 nan 8.360 nan 0.000 0.506 313 K N 0.600 120.974 120.400 -0.043 0.000 2.676 313 K HA 0.168 4.529 4.320 0.069 0.000 0.205 313 K C -0.129 176.499 176.600 0.047 0.000 1.084 313 K CA -0.294 55.999 56.287 0.010 0.000 1.057 313 K CB 0.455 32.961 32.500 0.010 0.000 0.791 313 K HN -0.084 nan 8.250 nan 0.000 0.484 314 N N 1.239 119.943 118.700 0.007 0.000 2.457 314 N HA 0.187 4.968 4.740 0.069 0.000 0.250 314 N C 0.570 176.184 175.510 0.174 0.000 0.982 314 N CA 0.056 53.121 53.050 0.025 0.000 0.941 314 N CB 1.558 40.013 38.487 -0.054 0.000 1.120 314 N HN 0.143 nan 8.380 nan 0.000 0.505 315 A N 6.824 129.914 122.820 0.451 0.000 1.859 315 A HA -0.075 4.286 4.320 0.069 0.000 0.217 315 A C -0.586 177.044 177.584 0.076 0.000 1.198 315 A CA 1.407 53.574 52.037 0.217 0.000 0.629 315 A CB -1.329 17.765 19.000 0.157 0.000 0.830 315 A HN 0.639 nan 8.150 nan 0.000 0.446 316 P HA -0.080 nan 4.420 nan 0.000 0.218 316 P C 1.614 178.895 177.300 -0.032 0.000 1.149 316 P CA 1.383 64.454 63.100 -0.047 0.000 0.817 316 P CB -0.259 31.356 31.700 -0.143 0.000 0.785 317 V N 0.385 120.330 119.914 0.052 0.000 2.307 317 V HA -0.210 3.952 4.120 0.069 0.000 0.245 317 V C 2.793 178.857 176.094 -0.049 0.000 1.045 317 V CA 1.543 63.869 62.300 0.043 0.000 1.024 317 V CB -1.208 30.664 31.823 0.081 0.000 0.651 317 V HN 0.017 nan 8.190 nan 0.000 0.449 318 L N -0.754 120.413 121.223 -0.093 0.000 2.046 318 L HA -0.185 4.196 4.340 0.069 0.000 0.208 318 L C 2.439 179.206 176.870 -0.172 0.000 1.077 318 L CA 1.514 56.227 54.840 -0.211 0.000 0.747 318 L CB -0.567 41.258 42.059 -0.389 0.000 0.896 318 L HN 0.309 nan 8.230 nan 0.000 0.432 319 L N -0.353 120.801 121.223 -0.114 0.000 2.042 319 L HA -0.216 4.165 4.340 0.069 0.000 0.210 319 L C 2.896 179.745 176.870 -0.035 0.000 1.076 319 L CA 1.207 56.014 54.840 -0.054 0.000 0.749 319 L CB -0.749 41.252 42.059 -0.096 0.000 0.893 319 L HN 0.252 nan 8.230 nan 0.000 0.432 320 A N 0.175 122.955 122.820 -0.066 0.000 1.877 320 A HA -0.162 4.199 4.320 0.069 0.000 0.216 320 A C 2.251 179.789 177.584 -0.076 0.000 1.186 320 A CA 1.420 53.407 52.037 -0.084 0.000 0.620 320 A CB -0.696 18.244 19.000 -0.099 0.000 0.822 320 A HN 0.349 nan 8.150 nan 0.000 0.443 321 L N -0.748 120.431 121.223 -0.073 0.000 2.046 321 L HA -0.178 4.203 4.340 0.069 0.000 0.208 321 L C 2.580 179.446 176.870 -0.006 0.000 1.077 321 L CA 1.007 55.811 54.840 -0.060 0.000 0.747 321 L CB -0.563 41.439 42.059 -0.096 0.000 0.896 321 L HN 0.371 nan 8.230 nan 0.000 0.432 322 L N -0.476 120.745 121.223 -0.004 0.000 2.046 322 L HA -0.149 4.232 4.340 0.069 0.000 0.208 322 L C 2.715 179.684 176.870 0.165 0.000 1.077 322 L CA 1.452 56.326 54.840 0.056 0.000 0.747 322 L CB -1.201 40.946 42.059 0.147 0.000 0.896 322 L HN 0.308 nan 8.230 nan 0.000 0.432 323 G N 0.462 109.386 108.800 0.207 0.000 2.476 323 G HA2 -0.265 3.736 3.960 0.069 0.000 0.218 323 G HA3 -0.265 3.736 3.960 0.069 0.000 0.218 323 G C 1.506 176.573 174.900 0.278 0.000 1.164 323 G CA 0.772 46.032 45.100 0.267 0.000 0.768 323 G HN 0.181 nan 8.290 nan 0.000 0.560 324 I N -0.180 120.493 120.570 0.173 0.000 2.208 324 I HA -0.147 4.064 4.170 0.069 0.000 0.245 324 I C 2.413 178.721 176.117 0.319 0.000 1.097 324 I CA 0.784 62.217 61.300 0.222 0.000 1.363 324 I CB -1.167 36.877 38.000 0.073 0.000 1.051 324 I HN 0.494 nan 8.210 nan 0.000 0.413 325 W N 1.367 122.678 121.300 0.017 0.000 2.317 325 W HA -0.321 4.380 4.660 0.068 0.000 0.318 325 W C 2.563 179.137 176.519 0.093 0.000 1.227 325 W CA 1.547 58.869 57.345 -0.039 0.000 1.269 325 W CB -0.462 28.856 29.460 -0.237 0.000 1.155 325 W HN 0.094 nan 8.180 nan 0.000 0.484 326 Y N 0.344 120.839 120.300 0.325 0.000 2.263 326 Y HA -0.137 4.454 4.550 0.068 0.000 0.292 326 Y C 2.464 178.482 175.900 0.195 0.000 1.130 326 Y CA 1.437 59.661 58.100 0.206 0.000 1.179 326 Y CB -1.164 37.416 38.460 0.200 0.000 0.998 326 Y HN -0.090 nan 8.280 nan 0.000 0.532 327 I N -0.083 120.714 120.570 0.379 0.000 2.193 327 I HA -0.272 3.939 4.170 0.069 0.000 0.240 327 I C 1.384 177.650 176.117 0.249 0.000 1.084 327 I CA 1.704 63.198 61.300 0.322 0.000 1.365 327 I CB -0.305 37.949 38.000 0.423 0.000 1.064 327 I HN 0.160 nan 8.210 nan 0.000 0.410 328 N N -1.049 117.822 118.700 0.284 0.000 2.424 328 N HA -0.003 4.778 4.740 0.069 0.000 0.178 328 N C 1.437 177.004 175.510 0.095 0.000 1.060 328 N CA 0.481 53.703 53.050 0.287 0.000 0.901 328 N CB 0.234 39.021 38.487 0.500 0.000 0.979 328 N HN 0.315 nan 8.380 nan 0.000 0.451 329 C N -1.215 117.997 119.300 -0.146 0.000 2.393 329 C HA 0.203 4.704 4.460 0.069 0.000 0.332 329 C C 1.888 176.352 174.990 -0.877 0.000 1.423 329 C CA -0.178 58.418 59.018 -0.703 0.000 2.097 329 C CB -0.869 26.197 27.740 -1.124 0.000 2.274 329 C HN 0.399 nan 8.230 nan 0.000 0.570 330 Y N 1.328 121.326 120.300 -0.504 0.000 2.420 330 Y HA 0.228 4.819 4.550 0.068 0.000 0.292 330 Y C 2.184 178.072 175.900 -0.020 0.000 1.119 330 Y CA 1.447 59.450 58.100 -0.161 0.000 1.229 330 Y CB -0.384 38.085 38.460 0.015 0.000 1.026 330 Y HN 0.460 nan 8.280 nan 0.000 0.554 331 G N -0.596 108.288 108.800 0.141 0.000 2.137 331 G HA2 -0.290 3.712 3.960 0.069 0.000 0.237 331 G HA3 -0.290 3.712 3.960 0.069 0.000 0.237 331 G C -0.165 174.820 174.900 0.141 0.000 1.002 331 G CA -0.120 45.054 45.100 0.123 0.000 0.702 331 G HN 0.281 nan 8.290 nan 0.000 0.515 332 C N 0.901 120.312 119.300 0.186 0.000 2.651 332 C HA 0.296 4.798 4.460 0.069 0.000 0.410 332 C C 1.880 176.962 174.990 0.153 0.000 1.372 332 C CA 0.031 59.143 59.018 0.157 0.000 1.707 332 C CB 0.179 28.016 27.740 0.161 0.000 2.501 332 C HN 0.621 nan 8.230 nan 0.000 0.598 333 E N 0.776 121.044 120.200 0.112 0.000 2.208 333 E HA -0.087 4.305 4.350 0.069 0.000 0.193 333 E C 1.178 177.862 176.600 0.141 0.000 0.988 333 E CA 1.064 57.522 56.400 0.096 0.000 0.828 333 E CB 0.231 29.958 29.700 0.046 0.000 0.763 333 E HN 0.898 nan 8.360 nan 0.000 0.478 334 T N -2.183 112.484 114.554 0.187 0.000 2.930 334 T HA 0.442 4.833 4.350 0.069 0.000 0.290 334 T C -0.999 173.905 174.700 0.340 0.000 1.052 334 T CA -0.900 61.376 62.100 0.294 0.000 1.017 334 T CB 2.145 71.246 68.868 0.387 0.000 1.137 334 T HN 0.065 nan 8.240 nan 0.000 0.511 335 H N -0.123 119.087 119.070 0.233 0.000 2.934 335 H HA 0.651 5.248 4.556 0.069 0.000 0.340 335 H C -0.881 174.375 175.328 -0.119 0.000 1.008 335 H CA -0.292 55.815 56.048 0.097 0.000 1.317 335 H CB 1.300 31.144 29.762 0.136 0.000 1.670 335 H HN 1.073 nan 8.280 nan 0.000 0.516 336 A N 4.621 127.041 122.820 -0.666 0.000 2.301 336 A HA 0.551 4.912 4.320 0.069 0.000 0.312 336 A C -1.383 175.844 177.584 -0.594 0.000 1.182 336 A CA -0.638 50.833 52.037 -0.944 0.000 0.826 336 A CB 0.515 18.792 19.000 -1.205 0.000 1.134 336 A HN 0.506 nan 8.150 nan 0.000 0.501 337 L N 2.857 123.851 121.223 -0.383 0.000 2.280 337 L HA 0.474 4.855 4.340 0.069 0.000 0.287 337 L C -0.517 176.293 176.870 -0.099 0.000 1.023 337 L CA 0.050 54.824 54.840 -0.110 0.000 0.819 337 L CB 0.898 42.993 42.059 0.060 0.000 1.212 337 L HN 0.619 nan 8.230 nan 0.000 0.420 338 L N 6.627 127.794 121.223 -0.093 0.000 2.457 338 L HA 0.396 4.777 4.340 0.069 0.000 0.252 338 L C -2.284 174.679 176.870 0.155 0.000 1.132 338 L CA -1.440 53.356 54.840 -0.073 0.000 0.938 338 L CB 1.435 43.258 42.059 -0.394 0.000 1.246 338 L HN 0.376 nan 8.230 nan 0.000 0.476 339 P HA 0.083 nan 4.420 nan 0.000 0.287 339 P C -0.890 176.582 177.300 0.286 0.000 1.281 339 P CA -0.221 63.038 63.100 0.265 0.000 0.781 339 P CB 0.657 32.442 31.700 0.142 0.000 0.903 340 Y N 2.493 122.911 120.300 0.196 0.000 2.735 340 Y HA 0.261 4.852 4.550 0.069 0.000 0.354 340 Y C 0.629 176.601 175.900 0.119 0.000 1.288 340 Y CA 0.353 58.557 58.100 0.174 0.000 1.836 340 Y CB -0.219 38.394 38.460 0.255 0.000 1.920 340 Y HN 0.338 nan 8.280 nan 0.000 0.438 341 D N 0.753 121.253 120.400 0.168 0.000 2.688 341 D HA 0.006 4.687 4.640 0.069 0.000 0.210 341 D C 0.330 176.702 176.300 0.119 0.000 1.333 341 D CA -0.144 53.952 54.000 0.161 0.000 0.920 341 D CB 1.456 42.387 40.800 0.219 0.000 1.554 341 D HN 0.208 nan 8.370 nan 0.000 0.579 342 Q N 2.533 122.350 119.800 0.029 0.000 2.124 342 Q HA -0.107 4.274 4.340 0.069 0.000 0.202 342 Q C 1.207 177.259 176.000 0.086 0.000 0.977 342 Q CA 1.695 57.481 55.803 -0.028 0.000 0.850 342 Q CB -0.172 28.450 28.738 -0.193 0.000 0.901 342 Q HN 0.684 nan 8.270 nan 0.000 0.429 343 Y N -0.977 119.420 120.300 0.162 0.000 2.274 343 Y HA -0.132 4.459 4.550 0.068 0.000 0.290 343 Y C 1.492 177.527 175.900 0.225 0.000 1.145 343 Y CA 0.573 58.794 58.100 0.201 0.000 1.203 343 Y CB 0.027 38.578 38.460 0.152 0.000 0.984 343 Y HN 0.116 nan 8.280 nan 0.000 0.533 344 M N 0.443 120.239 119.600 0.326 0.000 2.654 344 M HA -0.016 4.505 4.480 0.069 0.000 0.217 344 M C 1.235 177.671 176.300 0.228 0.000 1.183 344 M CA 0.322 55.762 55.300 0.234 0.000 0.991 344 M CB -0.485 32.203 32.600 0.147 0.000 1.749 344 M HN 0.471 nan 8.290 nan 0.000 0.475 345 H N -1.137 118.018 119.070 0.142 0.000 2.518 345 H HA 0.009 4.607 4.556 0.070 0.000 0.289 345 H C 1.463 176.859 175.328 0.114 0.000 1.051 345 H CA 0.898 57.011 56.048 0.108 0.000 1.280 345 H CB 0.069 29.871 29.762 0.066 0.000 1.380 345 H HN 0.137 nan 8.280 nan 0.000 0.566 346 R N -0.427 119.893 120.500 -0.300 0.000 2.432 346 R HA 0.097 4.478 4.340 0.069 0.000 0.260 346 R C 0.846 177.136 176.300 -0.016 0.000 0.935 346 R CA -0.188 55.788 56.100 -0.206 0.000 1.080 346 R CB -0.759 29.321 30.300 -0.367 0.000 1.155 346 R HN 0.360 nan 8.270 nan 0.000 0.531 347 F N 1.929 121.853 119.950 -0.044 0.000 2.102 347 F HA -0.161 4.409 4.527 0.073 0.000 0.298 347 F C 2.162 178.026 175.800 0.107 0.000 1.105 347 F CA 1.766 59.791 58.000 0.041 0.000 1.239 347 F CB -0.057 38.993 39.000 0.084 0.000 0.991 347 F HN 0.096 nan 8.300 nan 0.000 0.474 348 A N 0.302 123.248 122.820 0.209 0.000 1.902 348 A HA -0.108 4.254 4.320 0.069 0.000 0.217 348 A C 2.385 179.977 177.584 0.013 0.000 1.181 348 A CA 1.886 53.981 52.037 0.098 0.000 0.623 348 A CB -1.593 17.467 19.000 0.100 0.000 0.818 348 A HN 0.502 nan 8.150 nan 0.000 0.443 349 A N -1.559 121.265 122.820 0.006 0.000 1.933 349 A HA -0.118 4.244 4.320 0.069 0.000 0.218 349 A C 2.129 179.642 177.584 -0.117 0.000 1.175 349 A CA 1.691 53.706 52.037 -0.037 0.000 0.628 349 A CB -0.825 18.155 19.000 -0.034 0.000 0.814 349 A HN 0.745 nan 8.150 nan 0.000 0.444 350 Y N -0.768 119.352 120.300 -0.301 0.000 2.128 350 Y HA -0.221 4.372 4.550 0.072 0.000 0.284 350 Y C 1.864 177.413 175.900 -0.585 0.000 1.154 350 Y CA 2.088 59.896 58.100 -0.487 0.000 1.149 350 Y CB -0.441 37.628 38.460 -0.652 0.000 0.976 350 Y HN 0.284 nan 8.280 nan 0.000 0.505 351 F N 0.146 119.869 119.950 -0.379 0.000 2.558 351 F HA -0.078 4.491 4.527 0.071 0.000 0.298 351 F C 2.574 178.211 175.800 -0.272 0.000 1.119 351 F CA 1.020 58.775 58.000 -0.408 0.000 1.451 351 F CB -0.306 38.425 39.000 -0.447 0.000 1.091 351 F HN 0.149 nan 8.300 nan 0.000 0.563 352 Q N 0.737 120.493 119.800 -0.072 0.000 2.061 352 Q HA -0.316 4.065 4.340 0.069 0.000 0.204 352 Q C 2.262 178.191 176.000 -0.118 0.000 0.984 352 Q CA 2.128 57.905 55.803 -0.044 0.000 0.846 352 Q CB -0.184 28.543 28.738 -0.019 0.000 0.902 352 Q HN 0.538 nan 8.270 nan 0.000 0.421 353 Q N -0.865 118.786 119.800 -0.248 0.000 2.016 353 Q HA -0.119 4.263 4.340 0.069 0.000 0.200 353 Q C 2.010 177.807 176.000 -0.337 0.000 0.978 353 Q CA 1.626 57.250 55.803 -0.298 0.000 0.833 353 Q CB -0.463 28.040 28.738 -0.391 0.000 0.895 353 Q HN 0.492 nan 8.270 nan 0.000 0.427 354 G N 0.749 109.236 108.800 -0.522 0.000 2.440 354 G HA2 -0.305 3.697 3.960 0.069 0.000 0.218 354 G HA3 -0.305 3.697 3.960 0.069 0.000 0.218 354 G C 1.238 176.055 174.900 -0.137 0.000 1.154 354 G CA 1.069 45.879 45.100 -0.484 0.000 0.767 354 G HN 0.432 nan 8.290 nan 0.000 0.552 355 D N 0.256 120.658 120.400 0.002 0.000 2.106 355 D HA -0.001 4.681 4.640 0.069 0.000 0.203 355 D C 2.748 179.072 176.300 0.040 0.000 0.977 355 D CA 0.719 54.765 54.000 0.078 0.000 0.844 355 D CB -0.165 40.702 40.800 0.112 0.000 1.002 355 D HN 0.284 nan 8.370 nan 0.000 0.461 356 M N 0.350 119.954 119.600 0.006 0.000 2.175 356 M HA -0.080 4.441 4.480 0.069 0.000 0.264 356 M C 2.209 178.497 176.300 -0.019 0.000 1.063 356 M CA 1.052 56.354 55.300 0.004 0.000 1.119 356 M CB -0.192 32.407 32.600 -0.002 0.000 1.377 356 M HN 0.020 nan 8.290 nan 0.000 0.415 357 E N -0.086 120.078 120.200 -0.059 0.000 2.204 357 E HA -0.118 4.273 4.350 0.069 0.000 0.194 357 E C 1.822 178.395 176.600 -0.044 0.000 0.989 357 E CA 1.003 57.364 56.400 -0.064 0.000 0.824 357 E CB 0.261 29.895 29.700 -0.109 0.000 0.756 357 E HN 0.394 nan 8.360 nan 0.000 0.477 358 S N 0.799 116.478 115.700 -0.035 0.000 2.336 358 S HA -0.025 4.486 4.470 0.069 0.000 0.216 358 S C 1.342 175.942 174.600 0.001 0.000 1.032 358 S CA 0.875 59.061 58.200 -0.024 0.000 0.973 358 S CB 0.011 63.218 63.200 0.013 0.000 0.888 358 S HN 0.254 nan 8.310 nan 0.000 0.455 359 N N 0.672 119.408 118.700 0.060 0.000 2.203 359 N HA 0.183 4.965 4.740 0.069 0.000 0.207 359 N C 0.374 175.912 175.510 0.048 0.000 1.130 359 N CA 0.017 53.142 53.050 0.124 0.000 0.861 359 N CB 0.470 39.151 38.487 0.322 0.000 1.005 359 N HN 0.293 nan 8.380 nan 0.000 0.507 360 G N 1.203 110.017 108.800 0.023 0.000 2.916 360 G HA2 0.148 4.149 3.960 0.069 0.000 0.280 360 G HA3 0.148 4.149 3.960 0.069 0.000 0.280 360 G C 0.129 175.049 174.900 0.033 0.000 0.758 360 G CA -0.001 45.098 45.100 -0.000 0.000 1.993 360 G HN -0.114 nan 8.290 nan 0.000 0.564 361 K N 0.676 121.098 120.400 0.038 0.000 2.482 361 K HA 0.295 4.656 4.320 0.069 0.000 0.257 361 K C -0.607 176.080 176.600 0.144 0.000 0.969 361 K CA -0.969 55.391 56.287 0.121 0.000 0.842 361 K CB 2.019 34.580 32.500 0.101 0.000 1.359 361 K HN 0.463 nan 8.250 nan 0.000 0.441 362 Y N -1.145 119.135 120.300 -0.032 0.000 2.666 362 Y HA 0.425 5.012 4.550 0.062 0.000 0.260 362 Y C -0.288 175.587 175.900 -0.041 0.000 1.089 362 Y CA -0.609 57.446 58.100 -0.076 0.000 1.246 362 Y CB 0.855 39.268 38.460 -0.079 0.000 1.353 362 Y HN 0.166 nan 8.280 nan 0.000 0.558 363 I N 2.824 123.194 120.570 -0.333 0.000 2.474 363 I HA 0.304 4.515 4.170 0.069 0.000 0.294 363 I C 0.495 176.587 176.117 -0.041 0.000 1.005 363 I CA -0.711 60.415 61.300 -0.290 0.000 1.113 363 I CB 1.783 39.584 38.000 -0.332 0.000 1.289 363 I HN 0.307 nan 8.210 nan 0.000 0.436 364 T N 1.591 116.139 114.554 -0.011 0.000 2.810 364 T HA 0.273 4.665 4.350 0.069 0.000 0.277 364 T C 1.118 175.874 174.700 0.093 0.000 0.973 364 T CA -0.537 61.608 62.100 0.075 0.000 0.949 364 T CB 1.483 70.384 68.868 0.055 0.000 1.075 364 T HN 0.660 nan 8.240 nan 0.000 0.537 365 K N 0.068 120.500 120.400 0.054 0.000 2.218 365 K HA -0.139 4.222 4.320 0.069 0.000 0.205 365 K C 2.240 178.717 176.600 -0.205 0.000 1.046 365 K CA 1.676 57.806 56.287 -0.262 0.000 0.933 365 K CB -0.460 31.781 32.500 -0.432 0.000 0.728 365 K HN 0.718 nan 8.250 nan 0.000 0.454 366 S N -1.490 114.155 115.700 -0.092 0.000 2.527 366 S HA 0.100 4.612 4.470 0.069 0.000 0.222 366 S C 1.276 175.849 174.600 -0.045 0.000 0.985 366 S CA 0.539 58.699 58.200 -0.068 0.000 0.921 366 S CB 0.365 63.540 63.200 -0.042 0.000 0.772 366 S HN 0.506 nan 8.310 nan 0.000 0.529 367 G N 0.595 109.375 108.800 -0.033 0.000 2.157 367 G HA2 -0.058 3.943 3.960 0.069 0.000 0.239 367 G HA3 -0.058 3.943 3.960 0.069 0.000 0.239 367 G C 0.210 175.073 174.900 -0.060 0.000 0.982 367 G CA -0.100 44.977 45.100 -0.038 0.000 0.650 367 G HN 1.240 nan 8.290 nan 0.000 0.527 368 A N 0.161 122.951 122.820 -0.050 0.000 2.371 368 A HA 0.701 5.062 4.320 0.069 0.000 0.257 368 A C 0.821 178.347 177.584 -0.097 0.000 1.089 368 A CA -0.065 51.940 52.037 -0.053 0.000 0.794 368 A CB 0.412 19.398 19.000 -0.022 0.000 1.029 368 A HN 0.506 nan 8.150 nan 0.000 0.488 369 R N 1.559 122.004 120.500 -0.092 0.000 2.389 369 R HA 0.323 4.705 4.340 0.069 0.000 0.295 369 R C 0.066 176.314 176.300 -0.087 0.000 1.075 369 R CA -0.156 55.880 56.100 -0.107 0.000 1.005 369 R CB 0.395 30.683 30.300 -0.021 0.000 0.987 369 R HN 0.747 nan 8.270 nan 0.000 0.452 370 V N 1.654 121.482 119.914 -0.143 0.000 2.763 370 V HA 0.027 4.188 4.120 0.069 0.000 0.306 370 V C 0.338 176.289 176.094 -0.240 0.000 1.059 370 V CA -0.145 61.969 62.300 -0.308 0.000 1.138 370 V CB 1.004 32.465 31.823 -0.603 0.000 0.940 370 V HN 0.874 nan 8.190 nan 0.000 0.489 371 D N 1.542 121.813 120.400 -0.215 0.000 2.670 371 D HA 0.251 4.933 4.640 0.069 0.000 0.255 371 D C -0.033 176.276 176.300 0.016 0.000 1.286 371 D CA 0.034 54.002 54.000 -0.054 0.000 0.830 371 D CB -0.551 40.272 40.800 0.039 0.000 1.065 371 D HN 1.052 nan 8.370 nan 0.000 0.486 372 H N -3.704 115.353 119.070 -0.022 0.000 2.990 372 H HA 0.496 5.094 4.556 0.069 0.000 0.336 372 H C -0.692 174.566 175.328 -0.116 0.000 1.306 372 H CA -1.062 54.968 56.048 -0.030 0.000 1.118 372 H CB 0.416 30.158 29.762 -0.034 0.000 1.856 372 H HN -0.302 nan 8.280 nan 0.000 0.538 373 Q N 0.952 120.775 119.800 0.040 0.000 2.364 373 Q HA 0.259 4.640 4.340 0.069 0.000 0.267 373 Q C 0.325 176.059 176.000 -0.443 0.000 0.999 373 Q CA 0.739 56.464 55.803 -0.130 0.000 0.886 373 Q CB 1.467 30.186 28.738 -0.031 0.000 1.243 373 Q HN 0.979 nan 8.270 nan 0.000 0.415 374 T N -2.097 112.053 114.554 -0.673 0.000 2.747 374 T HA 0.541 4.932 4.350 0.069 0.000 0.236 374 T C 0.613 174.686 174.700 -1.046 0.000 1.046 374 T CA -0.241 61.009 62.100 -1.417 0.000 1.054 374 T CB -0.380 67.996 68.868 -0.820 0.000 2.287 374 T HN 0.575 nan 8.240 nan 0.000 0.523 375 G N 3.035 111.463 108.800 -0.619 0.000 2.391 375 G HA2 0.462 4.464 3.960 0.069 0.000 0.234 375 G HA3 0.462 4.464 3.960 0.069 0.000 0.234 375 G C -2.281 172.614 174.900 -0.008 0.000 1.284 375 G CA -0.694 44.347 45.100 -0.098 0.000 0.873 375 G HN 0.678 nan 8.290 nan 0.000 0.549 376 P HA 0.351 nan 4.420 nan 0.000 0.281 376 P C -0.215 177.165 177.300 0.133 0.000 1.264 376 P CA -0.754 62.431 63.100 0.142 0.000 0.824 376 P CB 1.402 33.241 31.700 0.232 0.000 1.092 377 I N 0.766 121.418 120.570 0.137 0.000 2.436 377 I HA 0.087 4.298 4.170 0.069 0.000 0.289 377 I C 0.281 176.562 176.117 0.274 0.000 1.083 377 I CA -0.213 61.172 61.300 0.142 0.000 1.372 377 I CB 0.539 38.583 38.000 0.073 0.000 1.408 377 I HN -0.026 nan 8.210 nan 0.000 0.516 378 V N 7.613 127.670 119.914 0.238 0.000 2.472 378 V HA 0.512 4.673 4.120 0.069 0.000 0.290 378 V C -0.356 175.920 176.094 0.304 0.000 1.037 378 V CA -0.331 62.126 62.300 0.261 0.000 0.908 378 V CB 1.296 33.219 31.823 0.167 0.000 0.985 378 V HN 0.822 nan 8.190 nan 0.000 0.454 379 W N 2.802 124.100 121.300 -0.003 0.000 2.959 379 W HA 0.847 5.547 4.660 0.066 0.000 0.358 379 W C -0.320 176.160 176.519 -0.065 0.000 1.228 379 W CA -0.600 56.710 57.345 -0.059 0.000 1.183 379 W CB 1.247 30.635 29.460 -0.120 0.000 1.467 379 W HN 1.036 nan 8.180 nan 0.000 0.578 380 G N 0.661 109.439 108.800 -0.037 0.000 2.336 380 G HA2 0.374 4.375 3.960 0.069 0.000 0.300 380 G HA3 0.374 4.375 3.960 0.069 0.000 0.300 380 G C -2.006 172.959 174.900 0.108 0.000 1.375 380 G CA -0.854 44.120 45.100 -0.210 0.000 0.885 380 G HN 0.529 nan 8.290 nan 0.000 0.599 381 E N -0.211 120.147 120.200 0.263 0.000 2.408 381 E HA 0.556 4.947 4.350 0.069 0.000 0.275 381 E C -2.635 174.075 176.600 0.184 0.000 0.935 381 E CA -1.435 55.134 56.400 0.282 0.000 0.775 381 E CB 2.863 32.815 29.700 0.420 0.000 1.277 381 E HN 0.370 nan 8.360 nan 0.000 0.455 382 P HA 0.105 nan 4.420 nan 0.000 0.269 382 P C 0.044 177.215 177.300 -0.214 0.000 1.209 382 P CA -0.120 62.975 63.100 -0.009 0.000 0.776 382 P CB 0.446 32.164 31.700 0.029 0.000 0.876 383 G N 0.593 109.052 108.800 -0.568 0.000 2.444 383 G HA2 0.334 4.335 3.960 0.069 0.000 0.268 383 G HA3 0.334 4.335 3.960 0.069 0.000 0.268 383 G C 1.023 175.518 174.900 -0.675 0.000 1.203 383 G CA -0.289 44.091 45.100 -1.199 0.000 0.835 383 G HN 0.539 nan 8.290 nan 0.000 0.543 384 T N -0.827 113.494 114.554 -0.389 0.000 3.129 384 T HA -0.036 4.356 4.350 0.069 0.000 0.251 384 T C 1.723 176.275 174.700 -0.246 0.000 1.117 384 T CA 0.411 62.316 62.100 -0.326 0.000 1.034 384 T CB -0.145 68.714 68.868 -0.015 0.000 0.968 384 T HN 0.393 nan 8.240 nan 0.000 0.526 385 N N 2.381 120.950 118.700 -0.218 0.000 2.091 385 N HA -0.046 4.736 4.740 0.069 0.000 0.193 385 N C 2.151 177.511 175.510 -0.251 0.000 1.021 385 N CA 1.690 54.647 53.050 -0.155 0.000 0.862 385 N CB -0.956 37.462 38.487 -0.114 0.000 1.018 385 N HN 0.570 nan 8.380 nan 0.000 0.429 386 G N 0.586 109.121 108.800 -0.442 0.000 2.475 386 G HA2 -0.317 3.685 3.960 0.069 0.000 0.220 386 G HA3 -0.317 3.685 3.960 0.069 0.000 0.220 386 G C 1.315 175.486 174.900 -1.215 0.000 1.125 386 G CA 0.731 45.281 45.100 -0.917 0.000 0.755 386 G HN 0.391 nan 8.290 nan 0.000 0.565 387 Q N -0.535 118.463 119.800 -1.336 0.000 2.234 387 Q HA -0.112 4.270 4.340 0.069 0.000 0.206 387 Q C 1.733 177.363 176.000 -0.616 0.000 0.980 387 Q CA 1.186 56.293 55.803 -1.160 0.000 0.869 387 Q CB -0.132 28.143 28.738 -0.771 0.000 0.912 387 Q HN 0.672 nan 8.270 nan 0.000 0.436 388 H N -2.125 116.731 119.070 -0.358 0.000 2.549 388 H HA 0.354 4.951 4.556 0.069 0.000 0.279 388 H C 0.927 176.177 175.328 -0.130 0.000 1.018 388 H CA 0.495 56.436 56.048 -0.179 0.000 1.175 388 H CB 0.782 30.459 29.762 -0.141 0.000 1.485 388 H HN 0.254 nan 8.280 nan 0.000 0.543 389 A N 0.677 123.427 122.820 -0.116 0.000 2.042 389 A HA 0.130 4.491 4.320 0.069 0.000 0.204 389 A C 1.139 178.803 177.584 0.133 0.000 1.712 389 A CA 0.110 52.148 52.037 0.002 0.000 0.890 389 A CB -0.159 18.863 19.000 0.037 0.000 1.176 389 A HN 0.234 nan 8.150 nan 0.000 0.573 390 F N -4.065 116.040 119.950 0.258 0.000 2.798 390 F HA 0.467 5.036 4.527 0.070 0.000 0.328 390 F C 1.144 177.185 175.800 0.401 0.000 1.098 390 F CA -0.739 57.444 58.000 0.304 0.000 1.172 390 F CB -0.076 39.134 39.000 0.349 0.000 1.072 390 F HN 0.061 nan 8.300 nan 0.000 0.555 391 Y N 1.798 122.133 120.300 0.060 0.000 2.421 391 Y HA -0.122 4.469 4.550 0.068 0.000 0.292 391 Y C 2.668 178.756 175.900 0.313 0.000 1.136 391 Y CA 1.229 59.457 58.100 0.213 0.000 1.255 391 Y CB -0.878 37.686 38.460 0.174 0.000 0.991 391 Y HN 0.301 nan 8.280 nan 0.000 0.552 392 Q N 0.726 120.751 119.800 0.374 0.000 2.096 392 Q HA -0.232 4.150 4.340 0.069 0.000 0.208 392 Q C 2.218 178.367 176.000 0.248 0.000 0.993 392 Q CA 2.074 58.041 55.803 0.273 0.000 0.862 392 Q CB -0.830 28.011 28.738 0.171 0.000 0.915 392 Q HN 0.607 nan 8.270 nan 0.000 0.416 393 L N -0.684 120.687 121.223 0.246 0.000 2.056 393 L HA -0.060 4.322 4.340 0.069 0.000 0.207 393 L C 2.200 179.172 176.870 0.171 0.000 1.078 393 L CA 1.092 56.043 54.840 0.185 0.000 0.749 393 L CB -0.187 41.976 42.059 0.173 0.000 0.901 393 L HN 0.358 nan 8.230 nan 0.000 0.433 394 I N -0.924 119.766 120.570 0.201 0.000 2.208 394 I HA -0.337 3.874 4.170 0.069 0.000 0.245 394 I C 2.368 178.480 176.117 -0.008 0.000 1.097 394 I CA 1.168 62.502 61.300 0.057 0.000 1.363 394 I CB -0.666 37.291 38.000 -0.071 0.000 1.051 394 I HN 0.368 nan 8.210 nan 0.000 0.413 395 H N 0.246 119.409 119.070 0.156 0.000 2.403 395 H HA 0.052 4.649 4.556 0.069 0.000 0.298 395 H C 1.312 176.688 175.328 0.081 0.000 1.059 395 H CA 1.125 57.286 56.048 0.189 0.000 1.363 395 H CB 0.321 30.298 29.762 0.358 0.000 1.410 395 H HN 0.475 nan 8.280 nan 0.000 0.528 396 Q N -0.180 119.703 119.800 0.137 0.000 2.064 396 Q HA 0.204 4.585 4.340 0.069 0.000 0.213 396 Q C 0.746 176.753 176.000 0.011 0.000 0.779 396 Q CA -0.271 55.529 55.803 -0.007 0.000 1.032 396 Q CB 1.938 30.596 28.738 -0.133 0.000 1.203 396 Q HN 0.218 nan 8.270 nan 0.000 0.457 397 G N 0.405 109.233 108.800 0.047 0.000 2.509 397 G HA2 0.164 4.165 3.960 0.069 0.000 0.269 397 G HA3 0.164 4.165 3.960 0.069 0.000 0.269 397 G C 0.665 175.579 174.900 0.023 0.000 1.416 397 G CA 0.254 45.376 45.100 0.036 0.000 1.052 397 G HN 0.174 nan 8.290 nan 0.000 0.542 398 T N -2.692 111.875 114.554 0.021 0.000 3.182 398 T HA 0.410 4.801 4.350 0.069 0.000 0.277 398 T C 0.266 174.979 174.700 0.022 0.000 1.013 398 T CA -0.252 61.858 62.100 0.018 0.000 0.900 398 T CB 0.162 69.037 68.868 0.011 0.000 1.098 398 T HN 0.187 nan 8.240 nan 0.000 0.543 399 K N 1.471 121.886 120.400 0.025 0.000 2.221 399 K HA 0.584 4.945 4.320 0.069 0.000 0.258 399 K C -0.743 175.872 176.600 0.024 0.000 0.944 399 K CA -0.619 55.685 56.287 0.028 0.000 0.823 399 K CB 2.006 34.522 32.500 0.027 0.000 1.113 399 K HN 0.219 nan 8.250 nan 0.000 0.431 400 M N 4.785 124.396 119.600 0.018 0.000 2.108 400 M HA 0.399 4.920 4.480 0.069 0.000 0.354 400 M C -1.275 175.010 176.300 -0.025 0.000 1.229 400 M CA -0.231 55.054 55.300 -0.025 0.000 1.081 400 M CB 0.301 32.876 32.600 -0.043 0.000 1.606 400 M HN 0.562 nan 8.290 nan 0.000 0.467 401 I N 7.806 128.342 120.570 -0.056 0.000 2.521 401 I HA 0.352 4.563 4.170 0.069 0.000 0.277 401 I C -2.301 173.735 176.117 -0.136 0.000 1.054 401 I CA -1.902 59.387 61.300 -0.018 0.000 1.117 401 I CB 1.582 39.638 38.000 0.094 0.000 1.217 401 I HN 0.477 nan 8.210 nan 0.000 0.469 402 P HA 0.102 nan 4.420 nan 0.000 0.267 402 P C -0.910 176.220 177.300 -0.284 0.000 1.205 402 P CA -0.101 62.842 63.100 -0.262 0.000 0.765 402 P CB 0.445 32.055 31.700 -0.151 0.000 0.828 403 C N 3.017 122.202 119.300 -0.192 0.000 2.441 403 C HA 0.377 4.878 4.460 0.069 0.000 0.318 403 C C -0.431 174.563 174.990 0.007 0.000 1.222 403 C CA -0.460 58.434 59.018 -0.206 0.000 1.474 403 C CB 1.338 29.047 27.740 -0.051 0.000 2.125 403 C HN 0.502 nan 8.230 nan 0.000 0.479 404 D N 2.040 122.418 120.400 -0.038 0.000 2.329 404 D HA 0.434 5.115 4.640 0.069 0.000 0.232 404 D C -0.670 175.758 176.300 0.214 0.000 1.088 404 D CA 0.005 54.146 54.000 0.235 0.000 0.835 404 D CB 0.678 41.709 40.800 0.384 0.000 1.078 404 D HN 0.258 nan 8.370 nan 0.000 0.495 405 F N 1.989 122.025 119.950 0.143 0.000 2.410 405 F HA 0.390 4.959 4.527 0.070 0.000 0.349 405 F C 0.082 176.181 175.800 0.498 0.000 1.117 405 F CA -0.660 57.469 58.000 0.215 0.000 1.104 405 F CB 0.766 39.619 39.000 -0.245 0.000 1.122 405 F HN 0.047 nan 8.300 nan 0.000 0.483 406 L N 5.270 126.906 121.223 0.688 0.000 2.365 406 L HA 0.693 5.075 4.340 0.069 0.000 0.273 406 L C -0.768 176.267 176.870 0.274 0.000 1.000 406 L CA -0.385 54.779 54.840 0.540 0.000 0.819 406 L CB 2.257 44.587 42.059 0.452 0.000 1.284 406 L HN 0.566 nan 8.230 nan 0.000 0.418 407 I N 3.178 123.550 120.570 -0.331 0.000 2.787 407 I HA 0.488 4.699 4.170 0.069 0.000 0.294 407 I C -2.733 172.633 176.117 -1.251 0.000 1.365 407 I CA -1.727 59.182 61.300 -0.653 0.000 1.029 407 I CB 3.517 40.907 38.000 -1.016 0.000 1.313 407 I HN 0.397 nan 8.210 nan 0.000 0.431 408 P HA 0.163 nan 4.420 nan 0.000 0.284 408 P C 0.452 177.640 177.300 -0.187 0.000 1.253 408 P CA -0.193 62.593 63.100 -0.523 0.000 0.800 408 P CB 1.990 33.705 31.700 0.026 0.000 0.961 409 V N 2.604 122.427 119.914 -0.153 0.000 2.307 409 V HA -0.176 3.986 4.120 0.069 0.000 0.245 409 V C 1.289 177.439 176.094 0.093 0.000 1.045 409 V CA 1.786 64.072 62.300 -0.022 0.000 1.024 409 V CB -0.949 30.847 31.823 -0.045 0.000 0.651 409 V HN 0.586 nan 8.190 nan 0.000 0.449 410 Q N 0.025 119.826 119.800 0.002 0.000 2.257 410 Q HA 0.380 4.761 4.340 0.069 0.000 0.255 410 Q C -0.055 175.807 176.000 -0.230 0.000 0.920 410 Q CA -0.087 55.665 55.803 -0.085 0.000 0.927 410 Q CB 1.731 30.449 28.738 -0.034 0.000 1.229 410 Q HN 0.357 nan 8.270 nan 0.000 0.433 411 T N 0.954 115.212 114.554 -0.494 0.000 2.913 411 T HA 0.058 4.449 4.350 0.069 0.000 0.287 411 T C 0.981 175.545 174.700 -0.227 0.000 1.008 411 T CA -0.436 61.373 62.100 -0.485 0.000 1.067 411 T CB 0.894 69.304 68.868 -0.763 0.000 0.996 411 T HN 0.511 nan 8.240 nan 0.000 0.513 412 Q N 1.404 121.108 119.800 -0.159 0.000 2.378 412 Q HA 0.008 4.389 4.340 0.069 0.000 0.205 412 Q C -0.010 175.652 176.000 -0.564 0.000 0.954 412 Q CA 1.089 56.709 55.803 -0.305 0.000 0.901 412 Q CB 0.102 28.692 28.738 -0.247 0.000 0.981 412 Q HN 0.651 nan 8.270 nan 0.000 0.483 413 H N 0.460 119.493 119.070 -0.061 0.000 2.448 413 H HA 0.204 4.801 4.556 0.068 0.000 0.237 413 H C -2.125 173.152 175.328 -0.084 0.000 1.391 413 H CA -1.714 54.292 56.048 -0.070 0.000 1.477 413 H CB 1.072 30.789 29.762 -0.075 0.000 1.520 413 H HN 0.021 nan 8.280 nan 0.000 0.502 414 P HA 0.067 nan 4.420 nan 0.000 0.225 414 P C 0.732 178.044 177.300 0.020 0.000 1.768 414 P CA -0.188 62.910 63.100 -0.003 0.000 0.943 414 P CB -0.789 30.895 31.700 -0.026 0.000 1.936 415 I N -2.976 117.603 120.570 0.014 0.000 2.882 415 I HA 0.243 4.455 4.170 0.069 0.000 0.286 415 I C 0.759 176.905 176.117 0.048 0.000 1.139 415 I CA -0.645 60.650 61.300 -0.007 0.000 1.379 415 I CB 0.099 38.035 38.000 -0.107 0.000 1.410 415 I HN -0.050 nan 8.210 nan 0.000 0.594 416 R N 2.342 122.873 120.500 0.051 0.000 3.416 416 R HA -0.209 4.173 4.340 0.069 0.000 0.263 416 R C 0.016 176.359 176.300 0.071 0.000 1.053 416 R CA 1.009 57.158 56.100 0.082 0.000 0.705 416 R CB -1.959 28.440 30.300 0.164 0.000 1.124 416 R HN 0.933 nan 8.270 nan 0.000 0.444 417 K N -1.508 118.921 120.400 0.047 0.000 3.016 417 K HA -0.291 4.071 4.320 0.069 0.000 0.262 417 K C 0.835 177.464 176.600 0.050 0.000 1.043 417 K CA 1.092 57.402 56.287 0.038 0.000 0.761 417 K CB -1.592 30.924 32.500 0.028 0.000 1.230 417 K HN 0.904 nan 8.250 nan 0.000 0.485 418 G N -0.249 108.594 108.800 0.071 0.000 2.157 418 G HA2 -0.332 3.669 3.960 0.069 0.000 0.248 418 G HA3 -0.332 3.669 3.960 0.069 0.000 0.248 418 G C 0.574 175.547 174.900 0.123 0.000 0.979 418 G CA 0.318 45.476 45.100 0.096 0.000 0.650 418 G HN 0.267 nan 8.290 nan 0.000 0.529 419 L N 0.374 121.670 121.223 0.121 0.000 2.046 419 L HA 0.076 4.458 4.340 0.069 0.000 0.208 419 L C 2.477 179.397 176.870 0.084 0.000 1.077 419 L CA 2.883 57.773 54.840 0.084 0.000 0.747 419 L CB -0.589 41.503 42.059 0.055 0.000 0.896 419 L HN 0.471 nan 8.230 nan 0.000 0.432 420 H N -1.958 117.142 119.070 0.050 0.000 2.353 420 H HA -0.201 4.397 4.556 0.069 0.000 0.300 420 H C 2.065 177.447 175.328 0.089 0.000 1.090 420 H CA 1.937 58.018 56.048 0.055 0.000 1.327 420 H CB -0.014 29.778 29.762 0.050 0.000 1.383 420 H HN 0.516 nan 8.280 nan 0.000 0.508 421 H N 1.009 120.159 119.070 0.134 0.000 2.428 421 H HA -0.032 4.565 4.556 0.069 0.000 0.296 421 H C 2.403 177.754 175.328 0.040 0.000 1.062 421 H CA 1.337 57.429 56.048 0.073 0.000 1.350 421 H CB 0.195 29.986 29.762 0.047 0.000 1.403 421 H HN 0.156 nan 8.280 nan 0.000 0.533 422 K N 0.169 120.597 120.400 0.046 0.000 2.032 422 K HA -0.122 4.239 4.320 0.069 0.000 0.209 422 K C 1.971 178.543 176.600 -0.047 0.000 1.048 422 K CA 1.814 58.089 56.287 -0.021 0.000 0.927 422 K CB -0.148 32.356 32.500 0.007 0.000 0.712 422 K HN 0.303 nan 8.250 nan 0.000 0.441 423 I N 0.936 121.490 120.570 -0.026 0.000 2.179 423 I HA -0.272 3.940 4.170 0.069 0.000 0.242 423 I C 2.326 178.443 176.117 0.000 0.000 1.088 423 I CA 0.564 61.850 61.300 -0.024 0.000 1.357 423 I CB -0.247 37.725 38.000 -0.047 0.000 1.051 423 I HN 0.203 nan 8.210 nan 0.000 0.409 424 L N 0.702 121.923 121.223 -0.003 0.000 2.012 424 L HA -0.223 4.158 4.340 0.069 0.000 0.210 424 L C 2.338 179.214 176.870 0.009 0.000 1.073 424 L CA 1.921 56.788 54.840 0.044 0.000 0.748 424 L CB -0.487 41.579 42.059 0.011 0.000 0.891 424 L HN 0.133 nan 8.230 nan 0.000 0.431 425 L N -0.951 120.163 121.223 -0.182 0.000 2.046 425 L HA -0.202 4.180 4.340 0.069 0.000 0.208 425 L C 2.661 179.520 176.870 -0.018 0.000 1.077 425 L CA 1.252 55.992 54.840 -0.168 0.000 0.747 425 L CB -0.879 41.030 42.059 -0.250 0.000 0.896 425 L HN 0.380 nan 8.230 nan 0.000 0.432 426 A N -0.017 122.788 122.820 -0.025 0.000 1.908 426 A HA -0.234 4.127 4.320 0.069 0.000 0.218 426 A C 2.115 179.702 177.584 0.006 0.000 1.181 426 A CA 1.991 54.019 52.037 -0.015 0.000 0.627 426 A CB -0.642 18.344 19.000 -0.024 0.000 0.818 426 A HN 0.483 nan 8.150 nan 0.000 0.445 427 N N -1.299 117.437 118.700 0.060 0.000 2.142 427 N HA -0.138 4.643 4.740 0.069 0.000 0.186 427 N C 1.628 177.166 175.510 0.046 0.000 1.023 427 N CA 1.572 54.689 53.050 0.112 0.000 0.852 427 N CB -0.392 38.245 38.487 0.250 0.000 0.998 427 N HN 0.564 nan 8.380 nan 0.000 0.424 428 F N 2.245 122.046 119.950 -0.248 0.000 2.091 428 F HA -0.165 4.403 4.527 0.068 0.000 0.299 428 F C 2.118 177.689 175.800 -0.382 0.000 1.103 428 F CA 1.305 58.941 58.000 -0.606 0.000 1.228 428 F CB -0.316 38.359 39.000 -0.541 0.000 0.984 428 F HN -0.077 nan 8.300 nan 0.000 0.477 429 L N -0.098 121.055 121.223 -0.117 0.000 2.044 429 L HA -0.107 4.274 4.340 0.069 0.000 0.205 429 L C 2.853 179.558 176.870 -0.274 0.000 1.075 429 L CA 1.071 55.788 54.840 -0.205 0.000 0.747 429 L CB -1.246 40.780 42.059 -0.055 0.000 0.903 429 L HN 0.230 nan 8.230 nan 0.000 0.435 430 A N -0.726 121.987 122.820 -0.178 0.000 1.933 430 A HA -0.207 4.154 4.320 0.069 0.000 0.218 430 A C 2.292 179.775 177.584 -0.168 0.000 1.175 430 A CA 1.290 53.235 52.037 -0.153 0.000 0.628 430 A CB -0.365 18.581 19.000 -0.090 0.000 0.814 430 A HN 0.382 nan 8.150 nan 0.000 0.444 431 Q N -0.380 119.320 119.800 -0.166 0.000 2.079 431 Q HA -0.141 4.240 4.340 0.069 0.000 0.200 431 Q C 2.439 178.249 176.000 -0.316 0.000 0.974 431 Q CA 2.258 58.019 55.803 -0.071 0.000 0.840 431 Q CB -0.967 27.903 28.738 0.220 0.000 0.898 431 Q HN 0.884 nan 8.270 nan 0.000 0.430 432 T N -1.793 112.351 114.554 -0.683 0.000 2.857 432 T HA -0.104 4.288 4.350 0.069 0.000 0.266 432 T C 1.719 176.192 174.700 -0.378 0.000 1.048 432 T CA 1.238 62.931 62.100 -0.677 0.000 1.139 432 T CB -0.068 68.292 68.868 -0.847 0.000 0.874 432 T HN 0.313 nan 8.240 nan 0.000 0.455 433 E N 1.504 121.505 120.200 -0.332 0.000 2.058 433 E HA -0.129 4.262 4.350 0.069 0.000 0.194 433 E C 2.481 178.971 176.600 -0.184 0.000 0.997 433 E CA 1.156 57.400 56.400 -0.260 0.000 0.801 433 E CB -0.467 29.091 29.700 -0.238 0.000 0.746 433 E HN 0.646 nan 8.360 nan 0.000 0.450 434 A N 1.018 123.755 122.820 -0.139 0.000 1.902 434 A HA -0.158 4.204 4.320 0.069 0.000 0.217 434 A C 2.225 179.830 177.584 0.035 0.000 1.181 434 A CA 1.161 53.155 52.037 -0.072 0.000 0.623 434 A CB -0.676 18.292 19.000 -0.053 0.000 0.818 434 A HN 0.311 nan 8.150 nan 0.000 0.443 435 L N -1.170 120.067 121.223 0.023 0.000 2.083 435 L HA -0.194 4.187 4.340 0.069 0.000 0.209 435 L C 2.870 179.725 176.870 -0.024 0.000 1.083 435 L CA 1.467 56.294 54.840 -0.023 0.000 0.752 435 L CB -0.395 41.562 42.059 -0.169 0.000 0.899 435 L HN 0.497 nan 8.230 nan 0.000 0.433 436 M N 0.134 119.691 119.600 -0.072 0.000 2.098 436 M HA -0.216 4.306 4.480 0.069 0.000 0.262 436 M C 2.273 178.562 176.300 -0.018 0.000 1.072 436 M CA 1.925 57.195 55.300 -0.049 0.000 1.133 436 M CB -0.339 32.184 32.600 -0.128 0.000 1.344 436 M HN 0.105 nan 8.290 nan 0.000 0.414 437 K N -0.688 119.681 120.400 -0.052 0.000 2.076 437 K HA 0.088 4.450 4.320 0.069 0.000 0.204 437 K C 1.005 177.610 176.600 0.008 0.000 1.051 437 K CA 1.014 57.279 56.287 -0.038 0.000 0.949 437 K CB -0.140 32.308 32.500 -0.086 0.000 0.726 437 K HN 0.586 nan 8.250 nan 0.000 0.443 438 G N 1.089 109.902 108.800 0.021 0.000 2.601 438 G HA2 -0.321 3.681 3.960 0.069 0.000 0.252 438 G HA3 -0.321 3.681 3.960 0.069 0.000 0.252 438 G C -0.836 174.084 174.900 0.034 0.000 1.294 438 G CA 0.170 45.325 45.100 0.092 0.000 0.912 438 G HN 0.330 nan 8.290 nan 0.000 0.574 439 K N -0.465 120.011 120.400 0.127 0.000 2.656 439 K HA 0.498 4.859 4.320 0.069 0.000 0.253 439 K C 0.013 176.684 176.600 0.118 0.000 1.002 439 K CA -0.782 55.559 56.287 0.090 0.000 0.880 439 K CB 0.785 33.337 32.500 0.088 0.000 1.232 439 K HN 0.565 nan 8.250 nan 0.000 0.456 440 L N 5.319 126.583 121.223 0.068 0.000 2.467 440 L HA 0.166 4.547 4.340 0.069 0.000 0.270 440 L C -1.465 175.437 176.870 0.054 0.000 1.205 440 L CA -1.582 53.291 54.840 0.057 0.000 0.828 440 L CB 0.342 42.424 42.059 0.037 0.000 1.101 440 L HN 0.532 nan 8.230 nan 0.000 0.479 441 P HA -0.223 nan 4.420 nan 0.000 0.216 441 P C 1.082 178.400 177.300 0.029 0.000 1.157 441 P CA 1.319 64.439 63.100 0.033 0.000 0.880 441 P CB 0.013 31.725 31.700 0.020 0.000 0.791 442 E N 0.390 120.605 120.200 0.024 0.000 2.110 442 E HA -0.212 4.179 4.350 0.069 0.000 0.193 442 E C 1.807 178.419 176.600 0.019 0.000 0.988 442 E CA 1.333 57.744 56.400 0.019 0.000 0.804 442 E CB -1.077 28.632 29.700 0.015 0.000 0.745 442 E HN 0.428 nan 8.360 nan 0.000 0.458 443 E N 1.108 121.322 120.200 0.023 0.000 2.072 443 E HA -0.039 4.352 4.350 0.069 0.000 0.191 443 E C 2.135 178.749 176.600 0.025 0.000 0.985 443 E CA 1.023 57.434 56.400 0.018 0.000 0.801 443 E CB -0.129 29.580 29.700 0.015 0.000 0.750 443 E HN 0.346 nan 8.360 nan 0.000 0.452 444 A N 1.530 124.375 122.820 0.042 0.000 1.930 444 A HA -0.195 4.166 4.320 0.069 0.000 0.217 444 A C 2.083 179.690 177.584 0.038 0.000 1.175 444 A CA 1.390 53.459 52.037 0.053 0.000 0.627 444 A CB -0.421 18.626 19.000 0.079 0.000 0.815 444 A HN 0.077 nan 8.150 nan 0.000 0.443 445 R N -0.548 119.970 120.500 0.030 0.000 2.073 445 R HA -0.180 4.202 4.340 0.069 0.000 0.234 445 R C 1.870 178.181 176.300 0.018 0.000 1.134 445 R CA 1.808 57.922 56.100 0.023 0.000 0.952 445 R CB -0.172 30.139 30.300 0.019 0.000 0.850 445 R HN 0.235 nan 8.270 nan 0.000 0.433 446 K N 0.991 121.400 120.400 0.014 0.000 2.057 446 K HA -0.124 4.237 4.320 0.069 0.000 0.207 446 K C 1.901 178.506 176.600 0.008 0.000 1.049 446 K CA 1.782 58.074 56.287 0.009 0.000 0.931 446 K CB -0.190 32.313 32.500 0.005 0.000 0.714 446 K HN 0.398 nan 8.250 nan 0.000 0.440 447 E N 0.030 120.236 120.200 0.010 0.000 2.077 447 E HA -0.128 4.263 4.350 0.069 0.000 0.193 447 E C 1.976 178.583 176.600 0.011 0.000 0.989 447 E CA 0.918 57.323 56.400 0.008 0.000 0.800 447 E CB -0.132 29.575 29.700 0.010 0.000 0.746 447 E HN 0.169 nan 8.360 nan 0.000 0.452 448 L N 0.740 121.974 121.223 0.017 0.000 2.109 448 L HA -0.194 4.187 4.340 0.069 0.000 0.207 448 L C 2.526 179.403 176.870 0.012 0.000 1.086 448 L CA 1.065 55.916 54.840 0.018 0.000 0.760 448 L CB -0.257 41.816 42.059 0.024 0.000 0.910 448 L HN 0.116 nan 8.230 nan 0.000 0.437 449 Q N -0.176 119.631 119.800 0.011 0.000 2.061 449 Q HA -0.197 4.184 4.340 0.069 0.000 0.204 449 Q C 2.332 178.335 176.000 0.005 0.000 0.984 449 Q CA 1.786 57.593 55.803 0.008 0.000 0.846 449 Q CB -0.285 28.457 28.738 0.007 0.000 0.902 449 Q HN 0.556 nan 8.270 nan 0.000 0.421 450 A N 0.334 123.156 122.820 0.004 0.000 2.168 450 A HA 0.076 4.438 4.320 0.069 0.000 0.215 450 A C 1.994 179.578 177.584 0.001 0.000 1.152 450 A CA 1.135 53.172 52.037 0.001 0.000 0.716 450 A CB -0.308 18.691 19.000 -0.002 0.000 0.794 450 A HN 0.361 nan 8.150 nan 0.000 0.465 451 A N -1.664 121.158 122.820 0.003 0.000 2.218 451 A HA 0.419 4.781 4.320 0.069 0.000 0.209 451 A C 1.720 179.306 177.584 0.003 0.000 1.168 451 A CA 1.105 53.144 52.037 0.003 0.000 0.804 451 A CB -0.721 18.282 19.000 0.006 0.000 0.834 451 A HN 1.775 nan 8.150 nan 0.000 0.482 452 G N -0.324 108.478 108.800 0.003 0.000 2.137 452 G HA2 -0.222 3.779 3.960 0.069 0.000 0.237 452 G HA3 -0.222 3.779 3.960 0.069 0.000 0.237 452 G C 0.011 174.913 174.900 0.004 0.000 1.002 452 G CA 0.209 45.310 45.100 0.003 0.000 0.702 452 G HN 0.457 nan 8.290 nan 0.000 0.515 453 K N 1.461 121.864 120.400 0.006 0.000 2.368 453 K HA 0.372 4.733 4.320 0.069 0.000 0.282 453 K C 1.128 177.733 176.600 0.007 0.000 1.035 453 K CA 0.322 56.614 56.287 0.007 0.000 0.973 453 K CB 1.005 33.512 32.500 0.011 0.000 0.957 453 K HN 0.511 nan 8.250 nan 0.000 0.474 454 S N 3.263 118.966 115.700 0.006 0.000 2.573 454 S HA 0.038 4.549 4.470 0.069 0.000 0.277 454 S C -1.369 173.236 174.600 0.008 0.000 1.346 454 S CA -1.133 57.071 58.200 0.006 0.000 1.034 454 S CB 0.292 63.495 63.200 0.005 0.000 0.879 454 S HN 0.435 nan 8.310 nan 0.000 0.528 455 P HA -0.171 nan 4.420 nan 0.000 0.216 455 P C 1.137 178.444 177.300 0.011 0.000 1.150 455 P CA 1.338 64.443 63.100 0.009 0.000 0.843 455 P CB 0.152 31.856 31.700 0.007 0.000 0.787 456 E N -0.168 120.038 120.200 0.010 0.000 2.046 456 E HA -0.141 4.250 4.350 0.069 0.000 0.190 456 E C 1.714 178.322 176.600 0.014 0.000 0.982 456 E CA 1.276 57.682 56.400 0.011 0.000 0.800 456 E CB -0.561 29.145 29.700 0.009 0.000 0.756 456 E HN 0.107 nan 8.360 nan 0.000 0.449 457 D N -0.018 120.389 120.400 0.013 0.000 2.117 457 D HA -0.140 4.541 4.640 0.069 0.000 0.198 457 D C 1.951 178.263 176.300 0.021 0.000 0.982 457 D CA 0.588 54.596 54.000 0.014 0.000 0.828 457 D CB -0.251 40.554 40.800 0.009 0.000 0.967 457 D HN 0.169 nan 8.370 nan 0.000 0.464 458 L N 0.627 121.862 121.223 0.020 0.000 2.012 458 L HA -0.214 4.167 4.340 0.069 0.000 0.210 458 L C 2.109 178.998 176.870 0.032 0.000 1.073 458 L CA 1.618 56.473 54.840 0.025 0.000 0.748 458 L CB -0.016 42.054 42.059 0.019 0.000 0.891 458 L HN -0.134 nan 8.230 nan 0.000 0.431 459 E N 0.031 120.247 120.200 0.027 0.000 2.150 459 E HA -0.257 4.135 4.350 0.069 0.000 0.193 459 E C 2.100 178.724 176.600 0.041 0.000 0.985 459 E CA 1.243 57.659 56.400 0.027 0.000 0.814 459 E CB 0.008 29.719 29.700 0.019 0.000 0.752 459 E HN 0.373 nan 8.360 nan 0.000 0.466 460 K N -0.343 120.086 120.400 0.048 0.000 2.062 460 K HA 0.001 4.363 4.320 0.069 0.000 0.205 460 K C 2.010 178.693 176.600 0.138 0.000 1.051 460 K CA 0.837 57.168 56.287 0.074 0.000 0.941 460 K CB -0.100 32.430 32.500 0.050 0.000 0.719 460 K HN 0.152 nan 8.250 nan 0.000 0.440 461 L N 0.728 122.015 121.223 0.106 0.000 2.179 461 L HA -0.091 4.290 4.340 0.069 0.000 0.208 461 L C 2.133 179.099 176.870 0.159 0.000 1.096 461 L CA 0.343 55.265 54.840 0.138 0.000 0.779 461 L CB -0.240 41.857 42.059 0.063 0.000 0.922 461 L HN 0.280 nan 8.230 nan 0.000 0.443 462 L N 1.454 122.730 121.223 0.089 0.000 1.991 462 L HA -0.197 4.184 4.340 0.069 0.000 0.221 462 L C -0.544 176.340 176.870 0.025 0.000 1.079 462 L CA 2.458 57.330 54.840 0.053 0.000 0.778 462 L CB -1.784 40.294 42.059 0.031 0.000 0.893 462 L HN 0.133 nan 8.230 nan 0.000 0.437 463 P HA -0.191 nan 4.420 nan 0.000 0.218 463 P C 1.229 178.417 177.300 -0.187 0.000 1.149 463 P CA 1.760 64.779 63.100 -0.136 0.000 0.817 463 P CB -0.522 31.044 31.700 -0.223 0.000 0.785 464 H N -0.021 119.026 119.070 -0.038 0.000 2.491 464 H HA 0.065 4.662 4.556 0.069 0.000 0.290 464 H C 1.597 176.871 175.328 -0.091 0.000 1.050 464 H CA 0.888 56.898 56.048 -0.065 0.000 1.309 464 H CB 0.061 29.799 29.762 -0.041 0.000 1.392 464 H HN 0.242 nan 8.280 nan 0.000 0.554 465 K N 1.054 121.493 120.400 0.065 0.000 2.404 465 K HA 0.130 4.491 4.320 0.069 0.000 0.194 465 K C 0.296 176.962 176.600 0.110 0.000 1.023 465 K CA 0.020 56.361 56.287 0.090 0.000 1.094 465 K CB 0.864 33.435 32.500 0.118 0.000 0.841 465 K HN -0.032 nan 8.250 nan 0.000 0.523 466 V N 2.240 122.157 119.914 0.004 0.000 2.530 466 V HA 0.150 4.311 4.120 0.069 0.000 0.282 466 V C -0.209 175.857 176.094 -0.047 0.000 1.048 466 V CA -0.214 62.118 62.300 0.053 0.000 0.997 466 V CB 0.249 32.077 31.823 0.008 0.000 0.987 466 V HN -0.033 nan 8.190 nan 0.000 0.477 467 F N 2.717 122.678 119.950 0.019 0.000 2.402 467 F HA 0.413 4.981 4.527 0.068 0.000 0.355 467 F C 1.286 177.108 175.800 0.037 0.000 1.123 467 F CA -0.616 57.407 58.000 0.039 0.000 1.021 467 F CB 1.496 40.520 39.000 0.039 0.000 1.160 467 F HN 0.559 nan 8.300 nan 0.000 0.451 468 E N 2.249 122.541 120.200 0.152 0.000 2.347 468 E HA 0.094 4.486 4.350 0.069 0.000 0.196 468 E C 1.637 178.308 176.600 0.118 0.000 1.008 468 E CA 0.499 56.962 56.400 0.105 0.000 0.852 468 E CB 0.036 29.771 29.700 0.058 0.000 0.783 468 E HN 0.959 nan 8.360 nan 0.000 0.505 469 G N 2.077 110.975 108.800 0.163 0.000 2.574 469 G HA2 -0.449 3.553 3.960 0.069 0.000 0.282 469 G HA3 -0.449 3.553 3.960 0.069 0.000 0.282 469 G C 0.270 175.217 174.900 0.079 0.000 1.257 469 G CA 0.233 45.408 45.100 0.125 0.000 0.956 469 G HN 0.368 nan 8.290 nan 0.000 0.560 470 N N -1.265 117.474 118.700 0.064 0.000 2.725 470 N HA -0.181 4.600 4.740 0.069 0.000 0.249 470 N C 0.172 175.699 175.510 0.029 0.000 1.103 470 N CA 1.881 54.968 53.050 0.061 0.000 0.707 470 N CB -0.635 37.896 38.487 0.074 0.000 1.043 470 N HN 0.848 nan 8.380 nan 0.000 0.553 471 R N 0.600 121.102 120.500 0.003 0.000 2.246 471 R HA 0.411 4.792 4.340 0.069 0.000 0.332 471 R C -2.224 174.039 176.300 -0.063 0.000 0.974 471 R CA -1.511 54.559 56.100 -0.049 0.000 0.837 471 R CB 1.271 31.533 30.300 -0.063 0.000 1.145 471 R HN 0.154 nan 8.270 nan 0.000 0.467 472 P HA 0.139 nan 4.420 nan 0.000 0.282 472 P C -0.841 176.439 177.300 -0.034 0.000 1.249 472 P CA -0.351 62.733 63.100 -0.027 0.000 0.806 472 P CB 1.672 33.368 31.700 -0.007 0.000 0.984 473 T N -0.851 113.727 114.554 0.040 0.000 2.883 473 T HA 0.466 4.857 4.350 0.069 0.000 0.301 473 T C -0.510 174.288 174.700 0.164 0.000 1.158 473 T CA -0.919 61.226 62.100 0.074 0.000 1.007 473 T CB 1.136 69.973 68.868 -0.053 0.000 1.186 473 T HN 0.197 nan 8.240 nan 0.000 0.499 474 N N 0.917 119.756 118.700 0.232 0.000 2.399 474 N HA 0.562 5.343 4.740 0.069 0.000 0.295 474 N C -1.030 174.637 175.510 0.262 0.000 1.048 474 N CA -0.555 52.662 53.050 0.278 0.000 0.886 474 N CB 1.968 40.656 38.487 0.334 0.000 1.185 474 N HN 0.620 nan 8.380 nan 0.000 0.487 475 S N 1.582 117.428 115.700 0.243 0.000 2.456 475 S HA 0.540 5.051 4.470 0.069 0.000 0.316 475 S C 0.054 174.892 174.600 0.397 0.000 1.089 475 S CA -0.568 57.807 58.200 0.292 0.000 1.101 475 S CB 0.529 63.817 63.200 0.147 0.000 0.995 475 S HN 0.339 nan 8.310 nan 0.000 0.468 476 I N 3.773 124.630 120.570 0.478 0.000 2.382 476 I HA 0.417 4.628 4.170 0.069 0.000 0.285 476 I C -0.852 175.485 176.117 0.367 0.000 1.007 476 I CA -0.615 60.944 61.300 0.431 0.000 1.142 476 I CB 1.408 39.682 38.000 0.457 0.000 1.289 476 I HN 0.246 nan 8.210 nan 0.000 0.453 477 V N 7.058 127.115 119.914 0.238 0.000 2.604 477 V HA 0.581 4.742 4.120 0.069 0.000 0.305 477 V C -0.533 175.583 176.094 0.036 0.000 1.043 477 V CA -0.704 61.535 62.300 -0.102 0.000 0.888 477 V CB 1.505 33.287 31.823 -0.067 0.000 0.995 477 V HN 0.526 nan 8.190 nan 0.000 0.429 478 F N -0.062 119.914 119.950 0.043 0.000 2.599 478 F HA 0.608 5.177 4.527 0.070 0.000 0.311 478 F C 1.193 177.023 175.800 0.050 0.000 1.076 478 F CA -0.874 57.162 58.000 0.060 0.000 0.937 478 F CB 1.125 40.161 39.000 0.060 0.000 1.282 478 F HN 0.294 nan 8.300 nan 0.000 0.460 479 T N -0.543 114.150 114.554 0.231 0.000 2.635 479 T HA -0.162 4.230 4.350 0.069 0.000 0.267 479 T C 0.287 175.063 174.700 0.127 0.000 1.040 479 T CA 1.885 64.065 62.100 0.134 0.000 1.156 479 T CB -0.197 68.754 68.868 0.139 0.000 0.863 479 T HN 0.617 nan 8.240 nan 0.000 0.430 480 K N -0.452 120.084 120.400 0.226 0.000 2.578 480 K HA 0.379 4.740 4.320 0.069 0.000 0.269 480 K C -2.085 174.705 176.600 0.317 0.000 0.941 480 K CA -0.763 55.650 56.287 0.210 0.000 0.847 480 K CB 1.331 33.908 32.500 0.127 0.000 1.397 480 K HN -0.081 nan 8.250 nan 0.000 0.422 481 L N 3.993 125.402 121.223 0.311 0.000 2.399 481 L HA 0.218 4.599 4.340 0.069 0.000 0.257 481 L C -0.206 176.769 176.870 0.175 0.000 1.236 481 L CA 0.335 55.325 54.840 0.249 0.000 1.144 481 L CB -0.252 41.977 42.059 0.284 0.000 1.379 481 L HN 0.682 nan 8.230 nan 0.000 0.414 482 T N 0.528 115.147 114.554 0.108 0.000 2.847 482 T HA 0.423 4.815 4.350 0.069 0.000 0.279 482 T C -1.677 172.923 174.700 -0.165 0.000 0.984 482 T CA -1.696 60.385 62.100 -0.032 0.000 0.988 482 T CB 0.944 69.819 68.868 0.013 0.000 1.040 482 T HN 0.184 nan 8.240 nan 0.000 0.528 483 P HA -0.075 nan 4.420 nan 0.000 0.216 483 P C 1.230 178.484 177.300 -0.077 0.000 1.153 483 P CA 0.907 63.848 63.100 -0.265 0.000 0.858 483 P CB -0.143 31.358 31.700 -0.332 0.000 0.789 484 F N -0.089 119.763 119.950 -0.163 0.000 2.102 484 F HA -0.191 4.379 4.527 0.070 0.000 0.298 484 F C 2.005 177.762 175.800 -0.072 0.000 1.105 484 F CA 1.437 59.374 58.000 -0.106 0.000 1.239 484 F CB -0.474 38.441 39.000 -0.141 0.000 0.991 484 F HN -0.246 nan 8.300 nan 0.000 0.474 485 I N 0.062 120.728 120.570 0.159 0.000 2.252 485 I HA -0.230 3.981 4.170 0.069 0.000 0.245 485 I C 2.422 178.464 176.117 -0.124 0.000 1.102 485 I CA 1.053 62.369 61.300 0.025 0.000 1.385 485 I CB -1.420 36.612 38.000 0.052 0.000 1.064 485 I HN 0.284 nan 8.210 nan 0.000 0.414 486 L N 1.598 122.761 121.223 -0.101 0.000 2.012 486 L HA -0.106 4.276 4.340 0.069 0.000 0.210 486 L C 2.436 179.321 176.870 0.025 0.000 1.073 486 L CA 2.313 57.109 54.840 -0.074 0.000 0.748 486 L CB -1.268 40.759 42.059 -0.054 0.000 0.891 486 L HN 0.214 nan 8.230 nan 0.000 0.431 487 G N -1.066 107.741 108.800 0.012 0.000 2.446 487 G HA2 -0.311 3.690 3.960 0.069 0.000 0.217 487 G HA3 -0.311 3.690 3.960 0.069 0.000 0.217 487 G C 1.613 176.574 174.900 0.102 0.000 1.168 487 G CA 1.018 46.211 45.100 0.154 0.000 0.771 487 G HN 0.675 nan 8.290 nan 0.000 0.551 488 A N 0.477 123.245 122.820 -0.087 0.000 1.902 488 A HA 0.067 4.429 4.320 0.069 0.000 0.217 488 A C 2.470 180.101 177.584 0.078 0.000 1.181 488 A CA 1.424 53.440 52.037 -0.035 0.000 0.623 488 A CB -0.414 18.516 19.000 -0.117 0.000 0.818 488 A HN 0.368 nan 8.150 nan 0.000 0.443 489 L N -0.680 120.581 121.223 0.064 0.000 2.056 489 L HA -0.156 4.225 4.340 0.069 0.000 0.207 489 L C 2.484 179.609 176.870 0.426 0.000 1.078 489 L CA 1.177 56.113 54.840 0.160 0.000 0.749 489 L CB -0.513 41.544 42.059 -0.003 0.000 0.901 489 L HN 0.381 nan 8.230 nan 0.000 0.433 490 I N -0.035 120.831 120.570 0.493 0.000 2.179 490 I HA -0.276 3.936 4.170 0.069 0.000 0.242 490 I C 2.830 179.309 176.117 0.604 0.000 1.088 490 I CA 1.214 62.942 61.300 0.714 0.000 1.357 490 I CB -0.547 37.804 38.000 0.586 0.000 1.051 490 I HN 0.183 nan 8.210 nan 0.000 0.409 491 A N 0.531 123.567 122.820 0.361 0.000 1.940 491 A HA -0.275 4.087 4.320 0.069 0.000 0.219 491 A C 2.419 179.994 177.584 -0.015 0.000 1.176 491 A CA 1.900 53.975 52.037 0.063 0.000 0.631 491 A CB -0.695 18.259 19.000 -0.076 0.000 0.814 491 A HN 0.465 nan 8.150 nan 0.000 0.446 492 M N -1.820 117.836 119.600 0.094 0.000 2.065 492 M HA -0.226 4.295 4.480 0.069 0.000 0.259 492 M C 2.045 178.279 176.300 -0.110 0.000 1.069 492 M CA 2.075 57.376 55.300 0.002 0.000 1.110 492 M CB -0.297 32.274 32.600 -0.048 0.000 1.328 492 M HN 0.526 nan 8.290 nan 0.000 0.405 493 Y N 0.472 120.731 120.300 -0.070 0.000 2.242 493 Y HA -0.191 4.400 4.550 0.069 0.000 0.291 493 Y C 2.281 178.140 175.900 -0.068 0.000 1.137 493 Y CA 1.680 59.618 58.100 -0.271 0.000 1.181 493 Y CB -0.264 37.581 38.460 -1.024 0.000 0.989 493 Y HN 0.358 nan 8.280 nan 0.000 0.527 494 E N -0.684 119.683 120.200 0.278 0.000 2.070 494 E HA -0.258 4.133 4.350 0.069 0.000 0.197 494 E C 1.829 178.546 176.600 0.195 0.000 1.004 494 E CA 1.577 58.184 56.400 0.344 0.000 0.805 494 E CB -0.210 29.653 29.700 0.271 0.000 0.744 494 E HN 0.582 nan 8.360 nan 0.000 0.451 495 H N 0.319 119.418 119.070 0.049 0.000 2.428 495 H HA -0.000 4.597 4.556 0.069 0.000 0.296 495 H C 1.985 177.195 175.328 -0.196 0.000 1.062 495 H CA 0.877 56.759 56.048 -0.276 0.000 1.350 495 H CB -0.093 29.094 29.762 -0.958 0.000 1.403 495 H HN 0.099 nan 8.280 nan 0.000 0.533 496 K N 1.109 121.492 120.400 -0.028 0.000 2.020 496 K HA -0.148 4.214 4.320 0.069 0.000 0.212 496 K C 2.106 178.732 176.600 0.042 0.000 1.050 496 K CA 1.552 57.821 56.287 -0.030 0.000 0.929 496 K CB -0.215 32.238 32.500 -0.078 0.000 0.714 496 K HN 0.146 nan 8.250 nan 0.000 0.443 497 I N 0.519 121.166 120.570 0.128 0.000 2.226 497 I HA -0.268 3.943 4.170 0.069 0.000 0.245 497 I C 2.318 178.530 176.117 0.159 0.000 1.100 497 I CA 1.123 62.516 61.300 0.155 0.000 1.374 497 I CB -0.327 37.817 38.000 0.240 0.000 1.057 497 I HN 0.195 nan 8.210 nan 0.000 0.413 498 F N 1.281 121.316 119.950 0.142 0.000 2.069 498 F HA -0.234 4.332 4.527 0.066 0.000 0.298 498 F C 2.363 178.240 175.800 0.129 0.000 1.113 498 F CA 1.786 59.912 58.000 0.210 0.000 1.214 498 F CB -0.460 38.776 39.000 0.394 0.000 0.978 498 F HN -0.224 nan 8.300 nan 0.000 0.474 499 V N 0.567 120.542 119.914 0.102 0.000 2.343 499 V HA -0.330 3.831 4.120 0.069 0.000 0.247 499 V C 2.346 178.276 176.094 -0.273 0.000 1.051 499 V CA 2.303 64.573 62.300 -0.050 0.000 1.036 499 V CB -0.879 30.992 31.823 0.080 0.000 0.654 499 V HN 0.433 nan 8.190 nan 0.000 0.451 500 Q N -0.044 119.562 119.800 -0.323 0.000 2.084 500 Q HA -0.133 4.248 4.340 0.069 0.000 0.202 500 Q C 2.425 178.022 176.000 -0.671 0.000 0.978 500 Q CA 1.658 57.033 55.803 -0.714 0.000 0.844 500 Q CB -0.576 27.702 28.738 -0.766 0.000 0.898 500 Q HN 0.723 nan 8.270 nan 0.000 0.426 501 G N 1.330 109.975 108.800 -0.258 0.000 2.446 501 G HA2 -0.238 3.763 3.960 0.069 0.000 0.217 501 G HA3 -0.238 3.763 3.960 0.069 0.000 0.217 501 G C 1.376 176.214 174.900 -0.103 0.000 1.168 501 G CA 0.666 45.738 45.100 -0.048 0.000 0.771 501 G HN 0.169 nan 8.290 nan 0.000 0.551 502 I N 0.912 121.303 120.570 -0.299 0.000 2.226 502 I HA -0.095 4.116 4.170 0.069 0.000 0.245 502 I C 2.890 178.915 176.117 -0.153 0.000 1.100 502 I CA 0.995 62.153 61.300 -0.235 0.000 1.374 502 I CB -1.014 36.761 38.000 -0.375 0.000 1.057 502 I HN 0.249 nan 8.210 nan 0.000 0.413 503 M N -1.207 118.242 119.600 -0.252 0.000 2.159 503 M HA -0.218 4.303 4.480 0.069 0.000 0.263 503 M C 1.928 178.124 176.300 -0.173 0.000 1.063 503 M CA 1.644 56.786 55.300 -0.263 0.000 1.110 503 M CB -0.399 31.966 32.600 -0.392 0.000 1.374 503 M HN 0.271 nan 8.290 nan 0.000 0.411 504 W N 0.265 121.522 121.300 -0.071 0.000 2.937 504 W HA 0.009 4.709 4.660 0.067 0.000 0.245 504 W C 0.474 177.023 176.519 0.050 0.000 1.306 504 W CA 0.484 57.825 57.345 -0.007 0.000 1.470 504 W CB -0.956 28.559 29.460 0.092 0.000 1.132 504 W HN 0.385 nan 8.180 nan 0.000 0.675 505 D N 0.044 120.561 120.400 0.194 0.000 2.870 505 D HA -0.206 4.475 4.640 0.069 0.000 0.228 505 D C 0.028 176.454 176.300 0.210 0.000 1.147 505 D CA 0.939 55.030 54.000 0.151 0.000 0.757 505 D CB -1.367 39.498 40.800 0.108 0.000 1.091 505 D HN 0.278 nan 8.370 nan 0.000 0.429 506 I N -4.076 116.640 120.570 0.244 0.000 3.076 506 I HA 0.542 4.753 4.170 0.069 0.000 0.313 506 I C 0.435 176.685 176.117 0.222 0.000 1.053 506 I CA -1.068 60.375 61.300 0.240 0.000 1.048 506 I CB 1.233 39.357 38.000 0.207 0.000 1.264 506 I HN -0.137 nan 8.210 nan 0.000 0.498 507 N N 1.700 120.488 118.700 0.146 0.000 2.462 507 N HA 0.230 5.011 4.740 0.069 0.000 0.242 507 N C 0.108 175.559 175.510 -0.097 0.000 1.010 507 N CA -0.056 52.972 53.050 -0.036 0.000 0.939 507 N CB 0.958 39.272 38.487 -0.289 0.000 1.127 507 N HN 0.647 nan 8.380 nan 0.000 0.509 508 S N 2.474 118.004 115.700 -0.283 0.000 2.555 508 S HA 0.072 4.583 4.470 0.069 0.000 0.230 508 S C 0.554 174.735 174.600 -0.698 0.000 0.978 508 S CA 0.494 58.342 58.200 -0.588 0.000 0.934 508 S CB -0.195 62.444 63.200 -0.935 0.000 0.766 508 S HN 0.620 nan 8.310 nan 0.000 0.533 509 F N 0.900 120.902 119.950 0.086 0.000 2.706 509 F HA 0.259 4.824 4.527 0.062 0.000 0.313 509 F C 0.600 176.389 175.800 -0.018 0.000 1.096 509 F CA -0.890 57.165 58.000 0.091 0.000 1.219 509 F CB 0.327 39.385 39.000 0.097 0.000 1.051 509 F HN 0.085 nan 8.300 nan 0.000 0.568 510 D N -0.104 120.279 120.400 -0.029 0.000 2.487 510 D HA 0.327 5.008 4.640 0.069 0.000 0.262 510 D C -0.121 176.012 176.300 -0.279 0.000 1.130 510 D CA -0.556 53.284 54.000 -0.267 0.000 1.038 510 D CB 0.555 41.081 40.800 -0.456 0.000 1.142 510 D HN 0.046 nan 8.370 nan 0.000 0.575 511 Q N -0.658 118.850 119.800 -0.487 0.000 3.693 511 Q HA 0.106 4.487 4.340 0.069 0.000 0.226 511 Q C -0.734 175.131 176.000 -0.226 0.000 0.757 511 Q CA -0.563 55.087 55.803 -0.256 0.000 0.891 511 Q CB -1.317 27.333 28.738 -0.146 0.000 1.561 511 Q HN 0.773 nan 8.270 nan 0.000 0.390 512 W N 1.110 122.440 121.300 0.051 0.000 2.421 512 W HA 0.017 4.690 4.660 0.022 0.000 0.270 512 W C 1.985 178.531 176.519 0.045 0.000 1.233 512 W CA 1.231 58.606 57.345 0.051 0.000 1.226 512 W CB 0.097 29.593 29.460 0.060 0.000 1.121 512 W HN 0.618 nan 8.180 nan 0.000 0.579 513 G N -0.139 108.785 108.800 0.208 0.000 2.421 513 G HA2 -0.178 3.823 3.960 0.069 0.000 0.217 513 G HA3 -0.178 3.823 3.960 0.069 0.000 0.217 513 G C 1.425 176.371 174.900 0.077 0.000 1.143 513 G CA 1.113 46.289 45.100 0.127 0.000 0.784 513 G HN 0.146 nan 8.290 nan 0.000 0.541 514 V N 0.726 120.666 119.914 0.044 0.000 2.379 514 V HA -0.078 4.084 4.120 0.069 0.000 0.245 514 V C 2.779 178.896 176.094 0.039 0.000 1.044 514 V CA 1.735 64.044 62.300 0.016 0.000 1.036 514 V CB -0.127 31.681 31.823 -0.025 0.000 0.664 514 V HN 0.261 nan 8.190 nan 0.000 0.453 515 E N 0.058 120.299 120.200 0.069 0.000 2.077 515 E HA -0.214 4.177 4.350 0.069 0.000 0.193 515 E C 2.085 178.767 176.600 0.137 0.000 0.989 515 E CA 1.118 57.591 56.400 0.120 0.000 0.800 515 E CB -0.634 29.203 29.700 0.227 0.000 0.746 515 E HN 0.501 nan 8.360 nan 0.000 0.452 516 L N 1.002 122.317 121.223 0.152 0.000 2.012 516 L HA -0.084 4.297 4.340 0.069 0.000 0.210 516 L C 2.197 179.111 176.870 0.073 0.000 1.073 516 L CA 2.494 57.402 54.840 0.113 0.000 0.748 516 L CB -1.015 41.109 42.059 0.108 0.000 0.891 516 L HN 0.160 nan 8.230 nan 0.000 0.431 517 G N -0.553 108.282 108.800 0.058 0.000 2.505 517 G HA2 -0.320 3.681 3.960 0.069 0.000 0.220 517 G HA3 -0.320 3.681 3.960 0.069 0.000 0.220 517 G C 1.600 176.519 174.900 0.032 0.000 1.145 517 G CA 1.059 46.180 45.100 0.035 0.000 0.761 517 G HN 0.498 nan 8.290 nan 0.000 0.571 518 K N 0.347 120.771 120.400 0.038 0.000 2.504 518 K HA -0.031 4.331 4.320 0.069 0.000 0.195 518 K C 2.390 179.013 176.600 0.038 0.000 1.036 518 K CA 1.019 57.326 56.287 0.033 0.000 0.984 518 K CB 0.068 32.588 32.500 0.033 0.000 0.788 518 K HN 0.662 nan 8.250 nan 0.000 0.488 519 Q N 0.288 120.116 119.800 0.046 0.000 2.352 519 Q HA 0.074 4.455 4.340 0.069 0.000 0.212 519 Q C 1.580 177.604 176.000 0.040 0.000 0.888 519 Q CA 0.156 55.987 55.803 0.046 0.000 0.934 519 Q CB 0.231 29.002 28.738 0.055 0.000 1.093 519 Q HN 0.230 nan 8.270 nan 0.000 0.523 520 L N 0.471 121.717 121.223 0.037 0.000 2.162 520 L HA 0.147 4.528 4.340 0.069 0.000 0.205 520 L C 2.508 179.397 176.870 0.033 0.000 1.086 520 L CA 0.941 55.802 54.840 0.036 0.000 0.778 520 L CB -0.358 41.719 42.059 0.029 0.000 0.928 520 L HN 0.307 nan 8.230 nan 0.000 0.446 521 A N -0.038 122.797 122.820 0.025 0.000 2.066 521 A HA -0.138 4.223 4.320 0.069 0.000 0.218 521 A C 2.223 179.823 177.584 0.026 0.000 1.157 521 A CA 1.012 53.061 52.037 0.020 0.000 0.670 521 A CB -0.245 18.762 19.000 0.013 0.000 0.804 521 A HN 0.255 nan 8.150 nan 0.000 0.453 522 K N -0.156 120.262 120.400 0.030 0.000 2.152 522 K HA -0.160 4.202 4.320 0.069 0.000 0.206 522 K C 1.596 178.220 176.600 0.041 0.000 1.048 522 K CA 1.652 57.958 56.287 0.032 0.000 0.933 522 K CB -0.074 32.444 32.500 0.031 0.000 0.721 522 K HN 0.320 nan 8.250 nan 0.000 0.447 523 K N 0.046 120.478 120.400 0.054 0.000 2.365 523 K HA 0.065 4.426 4.320 0.069 0.000 0.197 523 K C 1.572 178.237 176.600 0.109 0.000 1.042 523 K CA 0.598 56.933 56.287 0.079 0.000 0.987 523 K CB 0.344 32.902 32.500 0.097 0.000 0.779 523 K HN 0.072 nan 8.250 nan 0.000 0.484 524 I N 0.017 120.631 120.570 0.074 0.000 3.339 524 I HA -0.001 4.210 4.170 0.069 0.000 0.285 524 I C 1.614 177.751 176.117 0.033 0.000 1.201 524 I CA 0.547 61.876 61.300 0.049 0.000 1.434 524 I CB -0.396 37.592 38.000 -0.020 0.000 1.152 524 I HN 0.189 nan 8.210 nan 0.000 0.443 525 E N 1.630 121.847 120.200 0.027 0.000 2.108 525 E HA -0.241 4.151 4.350 0.069 0.000 0.203 525 E C -0.617 175.998 176.600 0.024 0.000 1.022 525 E CA 1.977 58.390 56.400 0.021 0.000 0.823 525 E CB -0.974 28.737 29.700 0.019 0.000 0.744 525 E HN 0.399 nan 8.360 nan 0.000 0.456 526 P HA -0.119 nan 4.420 nan 0.000 0.219 526 P C 0.665 177.985 177.300 0.033 0.000 1.150 526 P CA 1.164 64.282 63.100 0.029 0.000 0.814 526 P CB 0.087 31.806 31.700 0.032 0.000 0.787 527 E N -0.752 119.476 120.200 0.047 0.000 2.204 527 E HA -0.059 4.333 4.350 0.069 0.000 0.194 527 E C 1.786 178.406 176.600 0.033 0.000 0.989 527 E CA 0.610 57.041 56.400 0.053 0.000 0.824 527 E CB -0.630 29.126 29.700 0.093 0.000 0.756 527 E HN 0.211 nan 8.360 nan 0.000 0.477 528 L N 0.957 122.193 121.223 0.022 0.000 2.217 528 L HA -0.044 4.337 4.340 0.069 0.000 0.211 528 L C 0.617 177.494 176.870 0.011 0.000 1.107 528 L CA 0.481 55.328 54.840 0.013 0.000 0.783 528 L CB -0.220 41.844 42.059 0.008 0.000 0.919 528 L HN 0.062 nan 8.230 nan 0.000 0.442 529 E N 1.177 121.384 120.200 0.013 0.000 2.344 529 E HA 0.349 4.740 4.350 0.069 0.000 0.270 529 E C 0.484 177.090 176.600 0.009 0.000 1.021 529 E CA 0.518 56.923 56.400 0.010 0.000 0.887 529 E CB 0.801 30.507 29.700 0.010 0.000 0.997 529 E HN 0.245 nan 8.360 nan 0.000 0.429 530 G N 2.045 110.848 108.800 0.005 0.000 2.746 530 G HA2 -0.236 3.765 3.960 0.069 0.000 0.685 530 G HA3 -0.236 3.765 3.960 0.069 0.000 0.685 530 G C 0.309 175.211 174.900 0.003 0.000 1.350 530 G CA -0.221 44.881 45.100 0.004 0.000 0.837 530 G HN 0.420 nan 8.290 nan 0.000 0.564 531 S N -0.256 115.445 115.700 0.001 0.000 2.577 531 S HA 0.347 4.859 4.470 0.069 0.000 0.219 531 S C 1.534 176.136 174.600 0.004 0.000 0.962 531 S CA 0.835 59.035 58.200 -0.001 0.000 0.921 531 S CB -0.399 62.799 63.200 -0.004 0.000 0.789 531 S HN 1.664 nan 8.310 nan 0.000 0.497 532 S N 1.877 117.582 115.700 0.008 0.000 2.562 532 S HA 0.591 5.102 4.470 0.069 0.000 0.281 532 S C 0.236 174.847 174.600 0.018 0.000 1.333 532 S CA -0.689 57.519 58.200 0.012 0.000 1.052 532 S CB 0.957 64.165 63.200 0.014 0.000 0.884 532 S HN 0.372 nan 8.310 nan 0.000 0.506 533 A N 2.691 125.523 122.820 0.019 0.000 2.440 533 A HA 0.518 4.879 4.320 0.069 0.000 0.251 533 A C -0.064 177.542 177.584 0.036 0.000 1.089 533 A CA -0.693 51.360 52.037 0.026 0.000 0.779 533 A CB 0.017 19.031 19.000 0.023 0.000 1.022 533 A HN 0.879 nan 8.150 nan 0.000 0.492 534 V N 3.071 123.015 119.914 0.050 0.000 2.350 534 V HA 0.373 4.535 4.120 0.069 0.000 0.276 534 V C 1.057 177.200 176.094 0.081 0.000 1.028 534 V CA 0.536 62.882 62.300 0.076 0.000 0.860 534 V CB 1.065 32.951 31.823 0.105 0.000 0.990 534 V HN 1.104 nan 8.190 nan 0.000 0.453 535 T N -0.828 113.766 114.554 0.066 0.000 3.043 535 T HA 0.031 4.422 4.350 0.069 0.000 0.272 535 T C 1.684 176.406 174.700 0.037 0.000 0.990 535 T CA 0.518 62.648 62.100 0.051 0.000 0.897 535 T CB 0.604 69.489 68.868 0.027 0.000 1.111 535 T HN 0.404 nan 8.240 nan 0.000 0.529 536 S N 0.883 116.602 115.700 0.032 0.000 2.370 536 S HA -0.053 4.459 4.470 0.069 0.000 0.226 536 S C 0.927 175.404 174.600 -0.204 0.000 1.033 536 S CA 0.878 59.006 58.200 -0.120 0.000 1.011 536 S CB -0.311 62.749 63.200 -0.233 0.000 0.852 536 S HN 0.692 nan 8.310 nan 0.000 0.457 537 H N 0.882 119.956 119.070 0.006 0.000 2.889 537 H HA 0.226 4.822 4.556 0.066 0.000 0.279 537 H C -0.080 175.250 175.328 0.003 0.000 1.553 537 H CA -0.477 55.573 56.048 0.005 0.000 1.593 537 H CB -0.179 29.587 29.762 0.006 0.000 1.718 537 H HN 0.456 nan 8.280 nan 0.000 0.901 538 D N -0.139 120.352 120.400 0.151 0.000 2.378 538 D HA -0.088 4.594 4.640 0.069 0.000 0.238 538 D C 1.002 177.343 176.300 0.068 0.000 1.180 538 D CA 0.335 54.381 54.000 0.077 0.000 0.895 538 D CB 0.891 41.724 40.800 0.054 0.000 1.192 538 D HN 0.550 nan 8.370 nan 0.000 0.438 539 S N 0.512 116.236 115.700 0.039 0.000 2.419 539 S HA -0.211 4.301 4.470 0.069 0.000 0.233 539 S C 1.979 176.590 174.600 0.019 0.000 1.016 539 S CA 1.120 59.338 58.200 0.030 0.000 0.974 539 S CB -0.242 62.969 63.200 0.018 0.000 0.786 539 S HN 0.569 nan 8.310 nan 0.000 0.492 540 S N 1.680 117.385 115.700 0.009 0.000 2.338 540 S HA -0.123 4.389 4.470 0.069 0.000 0.218 540 S C 2.016 176.606 174.600 -0.016 0.000 1.032 540 S CA 1.925 60.120 58.200 -0.010 0.000 0.999 540 S CB -1.360 61.830 63.200 -0.018 0.000 0.905 540 S HN 0.673 nan 8.310 nan 0.000 0.439 541 T N 3.068 117.610 114.554 -0.021 0.000 2.653 541 T HA -0.128 4.264 4.350 0.069 0.000 0.268 541 T C 1.742 176.409 174.700 -0.055 0.000 1.035 541 T CA 1.736 63.792 62.100 -0.073 0.000 1.154 541 T CB -0.732 68.056 68.868 -0.133 0.000 0.862 541 T HN 0.417 nan 8.240 nan 0.000 0.441 542 N N 0.912 119.621 118.700 0.015 0.000 2.120 542 N HA -0.047 4.734 4.740 0.069 0.000 0.188 542 N C 2.180 177.711 175.510 0.035 0.000 1.024 542 N CA 1.406 54.483 53.050 0.045 0.000 0.852 542 N CB -0.894 37.636 38.487 0.072 0.000 1.003 542 N HN 0.522 nan 8.380 nan 0.000 0.424 543 G N 0.898 109.715 108.800 0.028 0.000 2.408 543 G HA2 -0.104 3.897 3.960 0.069 0.000 0.217 543 G HA3 -0.104 3.897 3.960 0.069 0.000 0.217 543 G C 1.713 176.648 174.900 0.058 0.000 1.150 543 G CA 0.244 45.367 45.100 0.037 0.000 0.776 543 G HN 0.210 nan 8.290 nan 0.000 0.542 544 L N 0.075 121.314 121.223 0.027 0.000 2.056 544 L HA 0.026 4.407 4.340 0.069 0.000 0.207 544 L C 2.808 179.734 176.870 0.094 0.000 1.078 544 L CA 0.654 55.521 54.840 0.046 0.000 0.749 544 L CB -0.344 41.710 42.059 -0.009 0.000 0.901 544 L HN 0.163 nan 8.230 nan 0.000 0.433 545 I N -0.707 119.887 120.570 0.040 0.000 2.163 545 I HA -0.303 3.908 4.170 0.069 0.000 0.243 545 I C 2.628 178.781 176.117 0.061 0.000 1.085 545 I CA 1.275 62.596 61.300 0.035 0.000 1.347 545 I CB -0.302 37.699 38.000 0.001 0.000 1.044 545 I HN 0.184 nan 8.210 nan 0.000 0.408 546 S N 0.672 116.416 115.700 0.073 0.000 2.370 546 S HA -0.227 4.284 4.470 0.069 0.000 0.226 546 S C 1.888 176.545 174.600 0.095 0.000 1.033 546 S CA 1.559 59.803 58.200 0.073 0.000 1.011 546 S CB -0.550 62.694 63.200 0.073 0.000 0.852 546 S HN 0.410 nan 8.310 nan 0.000 0.457 547 F N 2.037 121.983 119.950 -0.008 0.000 2.102 547 F HA -0.088 4.479 4.527 0.068 0.000 0.298 547 F C 1.893 177.689 175.800 -0.008 0.000 1.105 547 F CA 1.126 59.121 58.000 -0.008 0.000 1.239 547 F CB -0.378 38.616 39.000 -0.010 0.000 0.991 547 F HN 0.103 nan 8.300 nan 0.000 0.474 548 I N 0.381 121.011 120.570 0.100 0.000 2.163 548 I HA -0.353 3.858 4.170 0.069 0.000 0.243 548 I C 2.357 178.429 176.117 -0.075 0.000 1.085 548 I CA 1.658 62.958 61.300 -0.000 0.000 1.347 548 I CB -0.496 37.537 38.000 0.056 0.000 1.044 548 I HN 0.096 nan 8.210 nan 0.000 0.408 549 K N -0.005 120.370 120.400 -0.043 0.000 2.097 549 K HA -0.211 4.150 4.320 0.069 0.000 0.205 549 K C 2.196 178.745 176.600 -0.084 0.000 1.050 549 K CA 1.041 57.300 56.287 -0.047 0.000 0.938 549 K CB -0.219 32.270 32.500 -0.018 0.000 0.718 549 K HN 0.343 nan 8.250 nan 0.000 0.442 550 Q N 0.534 120.262 119.800 -0.120 0.000 2.119 550 Q HA -0.148 4.233 4.340 0.069 0.000 0.201 550 Q C 1.805 177.680 176.000 -0.209 0.000 0.972 550 Q CA 1.360 57.075 55.803 -0.148 0.000 0.847 550 Q CB 0.307 28.954 28.738 -0.152 0.000 0.903 550 Q HN 0.284 nan 8.270 nan 0.000 0.433 551 Q N -0.266 119.339 119.800 -0.325 0.000 2.408 551 Q HA -0.021 4.360 4.340 0.069 0.000 0.205 551 Q C 1.778 177.666 176.000 -0.186 0.000 0.919 551 Q CA 0.416 56.017 55.803 -0.336 0.000 0.932 551 Q CB 0.101 28.474 28.738 -0.608 0.000 1.058 551 Q HN 0.490 nan 8.270 nan 0.000 0.517 552 R N 0.140 120.558 120.500 -0.137 0.000 2.237 552 R HA -0.043 4.339 4.340 0.069 0.000 0.219 552 R C 0.377 176.642 176.300 -0.059 0.000 1.080 552 R CA 1.308 57.360 56.100 -0.080 0.000 0.995 552 R CB 0.080 30.347 30.300 -0.055 0.000 0.875 552 R HN 0.022 nan 8.270 nan 0.000 0.462 553 D N 1.085 121.447 120.400 -0.063 0.000 2.388 553 D HA -0.005 4.676 4.640 0.069 0.000 0.208 553 D C 0.087 176.362 176.300 -0.043 0.000 1.035 553 D CA 0.620 54.593 54.000 -0.045 0.000 0.875 553 D CB 0.339 41.115 40.800 -0.039 0.000 0.984 553 D HN 0.248 nan 8.370 nan 0.000 0.508 554 T N 0.960 115.480 114.554 -0.056 0.000 2.902 554 T HA 0.046 4.438 4.350 0.069 0.000 0.301 554 T C 0.445 175.125 174.700 -0.034 0.000 1.012 554 T CA -0.255 61.817 62.100 -0.047 0.000 1.151 554 T CB 1.654 70.486 68.868 -0.061 0.000 0.946 554 T HN -0.237 nan 8.240 nan 0.000 0.542 555 K N 3.031 123.417 120.400 -0.024 0.000 2.263 555 K HA 0.277 4.638 4.320 0.069 0.000 0.282 555 K C -0.423 176.170 176.600 -0.012 0.000 1.089 555 K CA -0.599 55.679 56.287 -0.015 0.000 0.907 555 K CB 0.464 32.957 32.500 -0.011 0.000 1.148 555 K HN 0.400 nan 8.250 nan 0.000 0.470 556 L N 0.000 121.218 121.223 -0.009 0.000 2.949 556 L HA 0.000 4.381 4.340 0.069 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