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_B DATA FIRST_RESID 1 DATA SEQUENCE AALTRNPQFQ KLLEWHRANS ANLKLRELFE ADPERFNNFS LNLNTNHGHI DATA SEQUENCE LVDYSKNLVN KEVMQMLVEL AKSRGVEAAR DNMFSGSKIN YTEDRAVLHV DATA SEQUENCE ALRNRSNTPI KVDGKDVMPE VNRVLDKMKS FCQRVRSGDW KGYTGKSITD DATA SEQUENCE IINIGIGGSD LGPLMVTEAL KPYSKGGPRV WFVSNIDGTH IAKTLASLSP DATA SEQUENCE ETSLFIIASK TFTTQETITN AETAKEWFLE AAKDPSAVAK HFVALSTNTA DATA SEQUENCE KVKEFGIDPQ NMLEFWDWVG GRYSLWSAIG LSIALHVGFD HFEQLLSGAH DATA SEQUENCE WMDQHFLKTP LEKNAPVLLA LLGIWYINCY GCETHALLPY DQYMHRFAAY DATA SEQUENCE FQQGDMESNG KYITKSGARV DHQTGPIVWG EPGTNGQHAF YQLIHQGTKM DATA SEQUENCE IPCDFLIPVQ TQHPIRKGLH HKILLANFLA QTEALMKGKL PEEARKELQA DATA SEQUENCE AGKSPEDLEK LLPHKVFEGN RPTNSIVFTK LTPFILGALI AMYEHKIFVQ DATA SEQUENCE GIMWDINSFD QWGVELGKQL AKKIEPELEG SSAVTSHDSS TNGLISFIKQ DATA SEQUENCE QRDTKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.636 177.584 0.087 0.000 1.274 1 A CA 0.000 52.090 52.037 0.089 0.000 0.836 1 A CB 0.000 19.087 19.000 0.144 0.000 0.831 2 A N 1.012 123.875 122.820 0.072 0.000 1.908 2 A HA 0.016 4.316 4.320 -0.034 0.000 0.218 2 A C 1.949 179.527 177.584 -0.010 0.000 1.181 2 A CA 2.281 54.337 52.037 0.033 0.000 0.627 2 A CB -0.577 18.437 19.000 0.024 0.000 0.818 2 A HN 1.893 nan 8.150 nan 0.000 0.445 3 L N 0.465 121.646 121.223 -0.071 0.000 2.017 3 L HA -0.144 4.176 4.340 -0.034 0.000 0.208 3 L C 2.667 179.340 176.870 -0.329 0.000 1.073 3 L CA 3.018 57.669 54.840 -0.316 0.000 0.745 3 L CB -0.973 40.682 42.059 -0.673 0.000 0.894 3 L HN 0.549 nan 8.230 nan 0.000 0.432 4 T N -3.193 111.264 114.554 -0.162 0.000 2.995 4 T HA -0.122 4.208 4.350 -0.034 0.000 0.269 4 T C 1.880 176.679 174.700 0.165 0.000 1.091 4 T CA 1.010 63.152 62.100 0.071 0.000 1.128 4 T CB -0.454 68.512 68.868 0.164 0.000 0.891 4 T HN 0.376 nan 8.240 nan 0.000 0.492 5 R N 1.283 121.840 120.500 0.096 0.000 2.297 5 R HA 0.200 4.520 4.340 -0.034 0.000 0.197 5 R C 0.770 177.125 176.300 0.091 0.000 0.943 5 R CA -0.170 55.984 56.100 0.091 0.000 1.038 5 R CB -0.059 30.278 30.300 0.061 0.000 0.957 5 R HN 0.330 nan 8.270 nan 0.000 0.484 6 N N 2.244 121.005 118.700 0.102 0.000 2.442 6 N HA 0.015 4.735 4.740 -0.034 0.000 0.265 6 N C -1.767 173.834 175.510 0.150 0.000 1.138 6 N CA -1.490 51.622 53.050 0.103 0.000 0.956 6 N CB 1.446 39.980 38.487 0.078 0.000 1.067 6 N HN -0.090 nan 8.380 nan 0.000 0.474 7 P HA -0.098 nan 4.420 nan 0.000 0.219 7 P C 0.646 177.999 177.300 0.088 0.000 1.150 7 P CA 1.197 64.350 63.100 0.088 0.000 0.814 7 P CB 0.551 32.285 31.700 0.057 0.000 0.787 8 Q N -1.242 118.612 119.800 0.091 0.000 2.167 8 Q HA -0.078 4.241 4.340 -0.034 0.000 0.202 8 Q C 1.938 178.009 176.000 0.118 0.000 0.970 8 Q CA 1.106 56.955 55.803 0.078 0.000 0.855 8 Q CB -1.168 27.603 28.738 0.056 0.000 0.911 8 Q HN 0.228 nan 8.270 nan 0.000 0.438 9 F N 1.017 120.981 119.950 0.024 0.000 2.146 9 F HA -0.168 4.339 4.527 -0.034 0.000 0.298 9 F C 1.854 177.692 175.800 0.063 0.000 1.096 9 F CA 1.425 59.448 58.000 0.038 0.000 1.275 9 F CB -0.038 38.972 39.000 0.018 0.000 1.008 9 F HN 0.046 nan 8.300 nan 0.000 0.480 10 Q N 0.249 120.073 119.800 0.041 0.000 2.084 10 Q HA -0.249 4.071 4.340 -0.034 0.000 0.202 10 Q C 2.295 178.262 176.000 -0.054 0.000 0.978 10 Q CA 1.915 57.695 55.803 -0.038 0.000 0.844 10 Q CB -0.357 28.421 28.738 0.066 0.000 0.898 10 Q HN 0.411 nan 8.270 nan 0.000 0.426 11 K N 0.712 121.113 120.400 0.001 0.000 2.057 11 K HA -0.198 4.102 4.320 -0.034 0.000 0.207 11 K C 2.051 178.692 176.600 0.067 0.000 1.049 11 K CA 0.996 57.308 56.287 0.041 0.000 0.931 11 K CB -0.118 32.410 32.500 0.046 0.000 0.714 11 K HN 0.121 nan 8.250 nan 0.000 0.440 12 L N 1.619 122.844 121.223 0.003 0.000 2.017 12 L HA -0.168 4.152 4.340 -0.034 0.000 0.208 12 L C 2.169 179.103 176.870 0.107 0.000 1.073 12 L CA 1.432 56.311 54.840 0.065 0.000 0.745 12 L CB -0.378 41.690 42.059 0.015 0.000 0.894 12 L HN 0.241 nan 8.230 nan 0.000 0.432 13 L N -0.759 120.350 121.223 -0.190 0.000 2.012 13 L HA -0.244 4.075 4.340 -0.034 0.000 0.210 13 L C 2.629 179.517 176.870 0.031 0.000 1.073 13 L CA 1.659 56.390 54.840 -0.182 0.000 0.748 13 L CB -0.435 41.407 42.059 -0.361 0.000 0.891 13 L HN 0.366 nan 8.230 nan 0.000 0.431 14 E N -0.641 119.585 120.200 0.044 0.000 2.106 14 E HA -0.271 4.059 4.350 -0.034 0.000 0.192 14 E C 1.840 178.518 176.600 0.130 0.000 0.984 14 E CA 1.322 57.764 56.400 0.070 0.000 0.806 14 E CB -0.394 29.337 29.700 0.052 0.000 0.750 14 E HN 0.432 nan 8.360 nan 0.000 0.458 15 W N 0.165 121.492 121.300 0.046 0.000 2.355 15 W HA -0.225 4.414 4.660 -0.035 0.000 0.309 15 W C 2.495 179.085 176.519 0.117 0.000 1.206 15 W CA 2.384 59.778 57.345 0.081 0.000 1.284 15 W CB -0.585 28.936 29.460 0.102 0.000 1.145 15 W HN 0.365 nan 8.180 nan 0.000 0.502 16 H N -0.260 119.075 119.070 0.442 0.000 2.319 16 H HA -0.180 4.356 4.556 -0.034 0.000 0.299 16 H C 2.401 177.684 175.328 -0.076 0.000 1.092 16 H CA 2.633 58.799 56.048 0.196 0.000 1.302 16 H CB -0.302 29.396 29.762 -0.108 0.000 1.373 16 H HN 0.023 nan 8.280 nan 0.000 0.497 17 R N -0.260 120.256 120.500 0.026 0.000 2.096 17 R HA -0.144 4.176 4.340 -0.034 0.000 0.240 17 R C 2.385 178.588 176.300 -0.162 0.000 1.139 17 R CA 1.513 57.578 56.100 -0.060 0.000 0.952 17 R CB -0.407 29.887 30.300 -0.009 0.000 0.854 17 R HN 0.467 nan 8.270 nan 0.000 0.436 18 A N -0.195 122.506 122.820 -0.199 0.000 1.970 18 A HA -0.024 4.276 4.320 -0.034 0.000 0.216 18 A C 1.431 178.790 177.584 -0.374 0.000 1.170 18 A CA 1.229 53.110 52.037 -0.260 0.000 0.645 18 A CB 0.009 18.853 19.000 -0.261 0.000 0.816 18 A HN 0.385 nan 8.150 nan 0.000 0.447 19 N N -1.091 117.274 118.700 -0.559 0.000 2.239 19 N HA -0.035 4.685 4.740 -0.034 0.000 0.208 19 N C 1.630 176.904 175.510 -0.393 0.000 1.200 19 N CA 1.005 53.658 53.050 -0.663 0.000 0.895 19 N CB 0.296 37.898 38.487 -1.475 0.000 1.085 19 N HN 0.533 nan 8.380 nan 0.000 0.500 20 S N 1.036 116.523 115.700 -0.356 0.000 2.423 20 S HA 0.017 4.467 4.470 -0.034 0.000 0.231 20 S C 2.148 176.700 174.600 -0.081 0.000 1.014 20 S CA 0.841 58.914 58.200 -0.211 0.000 0.965 20 S CB -0.122 62.561 63.200 -0.862 0.000 0.785 20 S HN 0.234 nan 8.310 nan 0.000 0.495 21 A N 2.517 125.257 122.820 -0.135 0.000 1.933 21 A HA -0.058 4.242 4.320 -0.034 0.000 0.218 21 A C 1.926 179.511 177.584 0.001 0.000 1.175 21 A CA 1.610 53.619 52.037 -0.047 0.000 0.628 21 A CB -0.896 18.064 19.000 -0.067 0.000 0.814 21 A HN 0.751 nan 8.150 nan 0.000 0.444 22 N N -0.949 117.741 118.700 -0.017 0.000 2.280 22 N HA 0.260 4.980 4.740 -0.034 0.000 0.192 22 N C -0.369 175.177 175.510 0.060 0.000 1.109 22 N CA -0.292 52.764 53.050 0.012 0.000 0.855 22 N CB 0.216 38.692 38.487 -0.019 0.000 0.974 22 N HN 0.346 nan 8.380 nan 0.000 0.482 23 L N 1.651 122.940 121.223 0.111 0.000 2.369 23 L HA 0.173 4.493 4.340 -0.034 0.000 0.279 23 L C -0.381 176.594 176.870 0.175 0.000 1.108 23 L CA 0.215 55.169 54.840 0.190 0.000 0.852 23 L CB 0.390 42.650 42.059 0.335 0.000 1.169 23 L HN -0.089 nan 8.230 nan 0.000 0.452 24 K N 3.269 123.753 120.400 0.141 0.000 2.426 24 K HA 0.336 4.636 4.320 -0.034 0.000 0.254 24 K C 0.530 177.211 176.600 0.135 0.000 0.936 24 K CA -0.487 55.875 56.287 0.125 0.000 0.801 24 K CB 1.927 34.483 32.500 0.093 0.000 1.139 24 K HN 0.372 nan 8.250 nan 0.000 0.424 25 L N 1.966 123.279 121.223 0.150 0.000 2.012 25 L HA -0.232 4.088 4.340 -0.034 0.000 0.210 25 L C 1.954 178.982 176.870 0.262 0.000 1.073 25 L CA 1.569 56.535 54.840 0.209 0.000 0.748 25 L CB -0.236 41.935 42.059 0.187 0.000 0.891 25 L HN 0.624 nan 8.230 nan 0.000 0.431 26 R N 0.114 120.706 120.500 0.154 0.000 2.113 26 R HA -0.231 4.089 4.340 -0.034 0.000 0.244 26 R C 2.207 178.597 176.300 0.149 0.000 1.142 26 R CA 1.972 58.146 56.100 0.123 0.000 0.953 26 R CB -0.400 29.938 30.300 0.063 0.000 0.860 26 R HN 0.477 nan 8.270 nan 0.000 0.438 27 E N 0.444 120.713 120.200 0.115 0.000 2.106 27 E HA -0.139 4.191 4.350 -0.034 0.000 0.192 27 E C 2.064 178.710 176.600 0.076 0.000 0.984 27 E CA 0.829 57.281 56.400 0.088 0.000 0.806 27 E CB -0.042 29.700 29.700 0.070 0.000 0.750 27 E HN 0.284 nan 8.360 nan 0.000 0.458 28 L N -0.270 120.994 121.223 0.069 0.000 2.083 28 L HA -0.168 4.151 4.340 -0.034 0.000 0.209 28 L C 2.100 178.892 176.870 -0.129 0.000 1.083 28 L CA 1.060 55.867 54.840 -0.055 0.000 0.752 28 L CB -0.274 41.702 42.059 -0.139 0.000 0.899 28 L HN 0.117 nan 8.230 nan 0.000 0.433 29 F N -0.261 119.668 119.950 -0.035 0.000 2.234 29 F HA -0.116 4.393 4.527 -0.030 0.000 0.296 29 F C 2.682 178.478 175.800 -0.007 0.000 1.089 29 F CA 0.962 58.947 58.000 -0.026 0.000 1.343 29 F CB -0.119 38.865 39.000 -0.025 0.000 1.040 29 F HN -0.009 nan 8.300 nan 0.000 0.498 30 E N 0.040 120.345 120.200 0.175 0.000 2.150 30 E HA -0.140 4.190 4.350 -0.034 0.000 0.193 30 E C 2.278 178.916 176.600 0.063 0.000 0.985 30 E CA 1.061 57.522 56.400 0.102 0.000 0.814 30 E CB -0.324 29.423 29.700 0.079 0.000 0.752 30 E HN 0.349 nan 8.360 nan 0.000 0.466 31 A N 0.753 123.599 122.820 0.044 0.000 2.123 31 A HA -0.068 4.232 4.320 -0.034 0.000 0.214 31 A C 0.612 178.205 177.584 0.015 0.000 1.152 31 A CA 0.557 52.610 52.037 0.026 0.000 0.728 31 A CB 0.274 19.285 19.000 0.020 0.000 0.814 31 A HN 0.020 nan 8.150 nan 0.000 0.464 32 D N -1.398 119.002 120.400 0.000 0.000 2.358 32 D HA 0.288 4.908 4.640 -0.034 0.000 0.253 32 D C -2.119 174.190 176.300 0.016 0.000 1.288 32 D CA -1.729 52.268 54.000 -0.006 0.000 0.950 32 D CB 1.614 42.385 40.800 -0.047 0.000 1.197 32 D HN -0.032 nan 8.370 nan 0.000 0.550 33 P HA -0.040 nan 4.420 nan 0.000 0.226 33 P C 0.502 177.855 177.300 0.089 0.000 1.153 33 P CA 0.552 63.696 63.100 0.074 0.000 0.777 33 P CB 0.587 32.322 31.700 0.060 0.000 0.794 34 E N -0.321 119.921 120.200 0.071 0.000 2.445 34 E HA 0.025 4.355 4.350 -0.034 0.000 0.189 34 E C 1.882 178.542 176.600 0.101 0.000 1.069 34 E CA -0.126 56.325 56.400 0.084 0.000 0.871 34 E CB -0.235 29.498 29.700 0.057 0.000 0.991 34 E HN 0.303 nan 8.360 nan 0.000 0.481 35 R N 0.003 120.541 120.500 0.063 0.000 2.080 35 R HA -0.165 4.155 4.340 -0.034 0.000 0.236 35 R C 2.118 178.477 176.300 0.099 0.000 1.137 35 R CA 1.383 57.469 56.100 -0.024 0.000 0.943 35 R CB -0.318 29.675 30.300 -0.513 0.000 0.846 35 R HN 0.168 nan 8.270 nan 0.000 0.431 36 F N 2.070 122.047 119.950 0.046 0.000 2.095 36 F HA -0.252 4.255 4.527 -0.033 0.000 0.298 36 F C 1.807 177.633 175.800 0.043 0.000 1.104 36 F CA 1.801 59.849 58.000 0.080 0.000 1.232 36 F CB -0.443 38.631 39.000 0.122 0.000 0.987 36 F HN 0.086 nan 8.300 nan 0.000 0.475 37 N N 0.880 119.575 118.700 -0.008 0.000 2.104 37 N HA -0.203 4.517 4.740 -0.034 0.000 0.190 37 N C 1.208 176.600 175.510 -0.197 0.000 1.024 37 N CA 1.684 54.658 53.050 -0.127 0.000 0.853 37 N CB -0.705 37.805 38.487 0.039 0.000 1.008 37 N HN 0.402 nan 8.380 nan 0.000 0.424 38 N N -0.557 118.071 118.700 -0.120 0.000 2.353 38 N HA 0.055 4.775 4.740 -0.034 0.000 0.185 38 N C -0.284 174.908 175.510 -0.531 0.000 1.098 38 N CA 0.192 53.093 53.050 -0.249 0.000 0.872 38 N CB 0.173 38.535 38.487 -0.208 0.000 0.970 38 N HN 0.185 nan 8.380 nan 0.000 0.467 39 F N 0.411 120.088 119.950 -0.454 0.000 2.818 39 F HA 0.304 4.811 4.527 -0.033 0.000 0.369 39 F C 0.292 175.280 175.800 -1.353 0.000 1.327 39 F CA -0.667 56.788 58.000 -0.908 0.000 1.211 39 F CB 0.290 38.894 39.000 -0.661 0.000 1.036 39 F HN -0.208 nan 8.300 nan 0.000 0.510 40 S N -0.055 115.218 115.700 -0.710 0.000 2.570 40 S HA 0.842 5.292 4.470 -0.034 0.000 0.270 40 S C -1.384 173.146 174.600 -0.115 0.000 1.149 40 S CA -0.808 57.133 58.200 -0.430 0.000 0.837 40 S CB 1.946 64.737 63.200 -0.681 0.000 1.124 40 S HN 0.114 nan 8.310 nan 0.000 0.465 41 L N 2.366 123.632 121.223 0.071 0.000 2.376 41 L HA 0.547 4.867 4.340 -0.034 0.000 0.275 41 L C -0.626 176.308 176.870 0.107 0.000 0.987 41 L CA -0.750 54.155 54.840 0.108 0.000 0.828 41 L CB 1.844 44.016 42.059 0.188 0.000 1.249 41 L HN 0.736 nan 8.230 nan 0.000 0.409 42 N N 4.923 123.682 118.700 0.098 0.000 2.527 42 N HA 0.360 5.080 4.740 -0.034 0.000 0.236 42 N C -1.099 174.500 175.510 0.148 0.000 0.999 42 N CA -0.299 52.842 53.050 0.152 0.000 0.935 42 N CB 0.713 39.304 38.487 0.173 0.000 1.132 42 N HN 0.528 nan 8.380 nan 0.000 0.511 43 L N 2.581 123.870 121.223 0.111 0.000 2.265 43 L HA 0.306 4.626 4.340 -0.034 0.000 0.288 43 L C 0.562 177.331 176.870 -0.168 0.000 1.058 43 L CA -0.748 54.121 54.840 0.048 0.000 0.809 43 L CB 0.616 42.700 42.059 0.042 0.000 1.179 43 L HN 0.379 nan 8.230 nan 0.000 0.429 44 N N 1.603 120.155 118.700 -0.246 0.000 2.462 44 N HA 0.089 4.808 4.740 -0.034 0.000 0.242 44 N C 0.844 176.129 175.510 -0.375 0.000 1.010 44 N CA -0.342 52.333 53.050 -0.624 0.000 0.939 44 N CB 1.310 39.456 38.487 -0.569 0.000 1.127 44 N HN 0.650 nan 8.380 nan 0.000 0.509 45 T N 0.681 114.852 114.554 -0.638 0.000 3.129 45 T HA 0.048 4.378 4.350 -0.034 0.000 0.251 45 T C 0.875 175.281 174.700 -0.490 0.000 1.117 45 T CA 0.209 61.749 62.100 -0.933 0.000 1.034 45 T CB -0.234 67.966 68.868 -1.113 0.000 0.968 45 T HN 0.577 nan 8.240 nan 0.000 0.526 46 N N 1.009 119.459 118.700 -0.417 0.000 2.955 46 N HA -0.199 4.521 4.740 -0.034 0.000 0.230 46 N C -0.338 174.680 175.510 -0.820 0.000 0.891 46 N CA 1.676 54.428 53.050 -0.497 0.000 1.002 46 N CB -1.652 36.575 38.487 -0.432 0.000 1.063 46 N HN 0.744 nan 8.380 nan 0.000 0.601 47 H N -0.867 117.916 119.070 -0.478 0.000 2.562 47 H HA 0.594 5.129 4.556 -0.034 0.000 0.249 47 H C 1.039 176.172 175.328 -0.325 0.000 1.195 47 H CA 0.499 56.216 56.048 -0.552 0.000 0.938 47 H CB 0.190 29.213 29.762 -1.231 0.000 1.891 47 H HN 0.500 nan 8.280 nan 0.000 0.595 48 G N 0.531 109.258 108.800 -0.122 0.000 2.459 48 G HA2 -0.112 3.828 3.960 -0.034 0.000 0.685 48 G HA3 -0.112 3.828 3.960 -0.034 0.000 0.685 48 G C -1.350 173.547 174.900 -0.006 0.000 1.303 48 G CA -1.032 44.085 45.100 0.029 0.000 0.907 48 G HN 0.413 nan 8.290 nan 0.000 0.632 49 H N -0.591 118.473 119.070 -0.011 0.000 2.499 49 H HA 0.614 5.150 4.556 -0.034 0.000 0.340 49 H C -0.104 175.261 175.328 0.062 0.000 1.148 49 H CA -0.325 55.721 56.048 -0.003 0.000 1.215 49 H CB 1.902 31.678 29.762 0.024 0.000 1.529 49 H HN 0.382 nan 8.280 nan 0.000 0.510 50 I N 3.893 124.542 120.570 0.131 0.000 2.410 50 I HA 0.051 4.200 4.170 -0.034 0.000 0.286 50 I C -0.731 175.501 176.117 0.191 0.000 1.009 50 I CA -0.707 60.705 61.300 0.186 0.000 1.111 50 I CB 1.710 39.770 38.000 0.100 0.000 1.262 50 I HN 0.146 nan 8.210 nan 0.000 0.443 51 L N 8.795 130.157 121.223 0.231 0.000 2.257 51 L HA 0.456 4.775 4.340 -0.034 0.000 0.290 51 L C -0.571 176.445 176.870 0.244 0.000 1.044 51 L CA -0.168 54.806 54.840 0.222 0.000 0.810 51 L CB 1.283 43.481 42.059 0.231 0.000 1.193 51 L HN 0.328 nan 8.230 nan 0.000 0.425 52 V N 4.864 124.913 119.914 0.225 0.000 2.288 52 V HA 0.265 4.365 4.120 -0.034 0.000 0.266 52 V C -0.359 175.910 176.094 0.293 0.000 1.048 52 V CA -0.583 61.875 62.300 0.264 0.000 0.842 52 V CB 0.796 32.760 31.823 0.236 0.000 1.064 52 V HN 0.710 nan 8.190 nan 0.000 0.472 53 D N 4.253 124.826 120.400 0.289 0.000 2.428 53 D HA 0.175 4.795 4.640 -0.034 0.000 0.221 53 D C 0.343 176.809 176.300 0.278 0.000 1.123 53 D CA -0.491 53.651 54.000 0.237 0.000 0.869 53 D CB 0.720 41.727 40.800 0.345 0.000 1.032 53 D HN 0.650 nan 8.370 nan 0.000 0.506 54 Y N 1.389 121.804 120.300 0.192 0.000 2.625 54 Y HA 0.221 4.750 4.550 -0.034 0.000 0.285 54 Y C 1.603 177.638 175.900 0.225 0.000 1.168 54 Y CA -0.223 58.002 58.100 0.210 0.000 1.250 54 Y CB -0.347 38.228 38.460 0.191 0.000 1.130 54 Y HN 0.207 nan 8.280 nan 0.000 0.526 55 S N 0.390 116.122 115.700 0.053 0.000 2.428 55 S HA -0.072 4.377 4.470 -0.034 0.000 0.230 55 S C 1.105 175.819 174.600 0.190 0.000 1.014 55 S CA 0.340 58.551 58.200 0.018 0.000 0.957 55 S CB -0.312 62.958 63.200 0.116 0.000 0.784 55 S HN 0.500 nan 8.310 nan 0.000 0.499 56 K N 2.153 122.743 120.400 0.316 0.000 2.968 56 K HA 0.251 4.550 4.320 -0.034 0.000 0.249 56 K C -0.436 176.306 176.600 0.236 0.000 1.062 56 K CA -0.089 56.382 56.287 0.306 0.000 1.215 56 K CB -0.286 32.285 32.500 0.118 0.000 1.097 56 K HN 0.383 nan 8.250 nan 0.000 0.462 57 N N 0.814 119.659 118.700 0.241 0.000 2.384 57 N HA 0.243 4.963 4.740 -0.034 0.000 0.301 57 N C -0.206 175.468 175.510 0.273 0.000 1.133 57 N CA -0.585 52.662 53.050 0.328 0.000 0.853 57 N CB 1.586 40.320 38.487 0.412 0.000 1.241 57 N HN 0.029 nan 8.380 nan 0.000 0.502 58 L N 1.927 123.406 121.223 0.426 0.000 2.416 58 L HA 0.153 4.473 4.340 -0.034 0.000 0.243 58 L C -0.091 177.037 176.870 0.430 0.000 1.373 58 L CA -0.299 54.806 54.840 0.442 0.000 1.227 58 L CB -0.720 41.676 42.059 0.562 0.000 1.428 58 L HN 0.220 nan 8.230 nan 0.000 0.425 59 V N -1.832 118.153 119.914 0.119 0.000 3.049 59 V HA 0.742 4.841 4.120 -0.034 0.000 0.309 59 V C -0.795 175.220 176.094 -0.132 0.000 1.148 59 V CA -0.876 61.366 62.300 -0.097 0.000 0.990 59 V CB 2.167 33.895 31.823 -0.158 0.000 1.039 59 V HN 0.447 nan 8.190 nan 0.000 0.430 60 N N 0.792 119.429 118.700 -0.105 0.000 3.167 60 N HA 0.434 5.154 4.740 -0.034 0.000 0.323 60 N C 0.621 176.235 175.510 0.173 0.000 1.478 60 N CA -0.545 52.514 53.050 0.014 0.000 0.753 60 N CB 1.017 39.514 38.487 0.015 0.000 1.721 60 N HN 0.709 nan 8.380 nan 0.000 0.618 61 K N -0.095 120.445 120.400 0.234 0.000 2.044 61 K HA -0.247 4.053 4.320 -0.034 0.000 0.210 61 K C 1.360 177.905 176.600 -0.092 0.000 1.049 61 K CA 1.905 58.227 56.287 0.060 0.000 0.927 61 K CB -0.183 32.338 32.500 0.035 0.000 0.713 61 K HN 0.713 nan 8.250 nan 0.000 0.443 62 E N -0.051 120.066 120.200 -0.138 0.000 2.077 62 E HA -0.153 4.177 4.350 -0.034 0.000 0.193 62 E C 1.926 178.255 176.600 -0.451 0.000 0.989 62 E CA 1.211 57.461 56.400 -0.251 0.000 0.800 62 E CB 0.152 29.722 29.700 -0.217 0.000 0.746 62 E HN 0.138 nan 8.360 nan 0.000 0.452 63 V N 1.103 120.638 119.914 -0.632 0.000 2.295 63 V HA -0.296 3.804 4.120 -0.034 0.000 0.246 63 V C 2.466 178.238 176.094 -0.537 0.000 1.049 63 V CA 1.574 63.382 62.300 -0.821 0.000 1.024 63 V CB -0.415 30.766 31.823 -1.071 0.000 0.648 63 V HN 0.412 nan 8.190 nan 0.000 0.447 64 M N -0.613 118.783 119.600 -0.340 0.000 2.159 64 M HA -0.181 4.279 4.480 -0.034 0.000 0.263 64 M C 2.226 178.400 176.300 -0.211 0.000 1.063 64 M CA 1.595 56.755 55.300 -0.233 0.000 1.110 64 M CB -1.260 31.267 32.600 -0.121 0.000 1.374 64 M HN 0.440 nan 8.290 nan 0.000 0.411 65 Q N -0.532 119.146 119.800 -0.203 0.000 2.084 65 Q HA -0.112 4.208 4.340 -0.034 0.000 0.202 65 Q C 2.156 178.060 176.000 -0.160 0.000 0.978 65 Q CA 1.351 57.056 55.803 -0.163 0.000 0.844 65 Q CB -0.160 28.492 28.738 -0.143 0.000 0.898 65 Q HN 0.511 nan 8.270 nan 0.000 0.426 66 M N 0.122 119.597 119.600 -0.208 0.000 2.159 66 M HA -0.174 4.286 4.480 -0.034 0.000 0.263 66 M C 2.106 178.326 176.300 -0.133 0.000 1.063 66 M CA 1.298 56.494 55.300 -0.173 0.000 1.110 66 M CB -0.193 32.266 32.600 -0.235 0.000 1.374 66 M HN 0.231 nan 8.290 nan 0.000 0.411 67 L N -0.821 120.296 121.223 -0.177 0.000 2.056 67 L HA -0.166 4.154 4.340 -0.034 0.000 0.207 67 L C 2.414 179.226 176.870 -0.097 0.000 1.078 67 L CA 0.786 55.551 54.840 -0.124 0.000 0.749 67 L CB -0.608 41.347 42.059 -0.173 0.000 0.901 67 L HN 0.091 nan 8.230 nan 0.000 0.433 68 V N -0.540 119.305 119.914 -0.115 0.000 2.332 68 V HA -0.260 3.839 4.120 -0.034 0.000 0.248 68 V C 2.592 178.641 176.094 -0.074 0.000 1.055 68 V CA 1.613 63.856 62.300 -0.096 0.000 1.038 68 V CB -0.464 31.296 31.823 -0.105 0.000 0.651 68 V HN 0.413 nan 8.190 nan 0.000 0.450 69 E N -0.147 120.010 120.200 -0.072 0.000 2.110 69 E HA -0.210 4.120 4.350 -0.034 0.000 0.193 69 E C 2.082 178.663 176.600 -0.032 0.000 0.988 69 E CA 1.152 57.522 56.400 -0.051 0.000 0.804 69 E CB -0.395 29.275 29.700 -0.049 0.000 0.745 69 E HN 0.460 nan 8.360 nan 0.000 0.458 70 L N 0.657 121.867 121.223 -0.022 0.000 2.046 70 L HA -0.110 4.210 4.340 -0.034 0.000 0.208 70 L C 2.196 179.052 176.870 -0.023 0.000 1.077 70 L CA 2.182 57.025 54.840 0.005 0.000 0.747 70 L CB -0.890 41.198 42.059 0.049 0.000 0.896 70 L HN 0.056 nan 8.230 nan 0.000 0.432 71 A N -0.623 122.172 122.820 -0.042 0.000 1.883 71 A HA -0.255 4.045 4.320 -0.034 0.000 0.217 71 A C 2.350 179.908 177.584 -0.043 0.000 1.186 71 A CA 2.103 54.109 52.037 -0.051 0.000 0.624 71 A CB -0.533 18.437 19.000 -0.050 0.000 0.822 71 A HN 0.510 nan 8.150 nan 0.000 0.444 72 K N 0.075 120.449 120.400 -0.043 0.000 2.026 72 K HA -0.121 4.179 4.320 -0.034 0.000 0.208 72 K C 2.306 178.886 176.600 -0.032 0.000 1.048 72 K CA 1.683 57.945 56.287 -0.042 0.000 0.929 72 K CB -0.272 32.199 32.500 -0.048 0.000 0.713 72 K HN 0.643 nan 8.250 nan 0.000 0.439 73 S N 0.563 116.248 115.700 -0.025 0.000 2.555 73 S HA 0.014 4.464 4.470 -0.034 0.000 0.230 73 S C 1.535 176.125 174.600 -0.015 0.000 0.978 73 S CA 0.415 58.605 58.200 -0.015 0.000 0.934 73 S CB 0.071 63.269 63.200 -0.003 0.000 0.766 73 S HN 0.126 nan 8.310 nan 0.000 0.533 74 R N 0.565 121.049 120.500 -0.026 0.000 2.334 74 R HA 0.275 4.595 4.340 -0.034 0.000 0.216 74 R C 1.455 177.736 176.300 -0.031 0.000 0.905 74 R CA 0.555 56.634 56.100 -0.035 0.000 1.064 74 R CB -0.398 29.866 30.300 -0.061 0.000 1.046 74 R HN 0.625 nan 8.270 nan 0.000 0.508 75 G N 0.630 109.415 108.800 -0.024 0.000 2.137 75 G HA2 -0.263 3.676 3.960 -0.034 0.000 0.237 75 G HA3 -0.263 3.676 3.960 -0.034 0.000 0.237 75 G C 0.904 175.802 174.900 -0.002 0.000 1.002 75 G CA 0.359 45.451 45.100 -0.014 0.000 0.702 75 G HN 0.168 nan 8.290 nan 0.000 0.515 76 V N 0.221 120.130 119.914 -0.008 0.000 2.332 76 V HA -0.231 3.869 4.120 -0.034 0.000 0.248 76 V C 2.675 178.800 176.094 0.052 0.000 1.055 76 V CA 2.884 65.203 62.300 0.032 0.000 1.038 76 V CB -0.388 31.451 31.823 0.027 0.000 0.651 76 V HN 0.680 nan 8.190 nan 0.000 0.450 77 E N 0.273 120.459 120.200 -0.023 0.000 2.047 77 E HA -0.182 4.148 4.350 -0.034 0.000 0.191 77 E C 2.349 178.910 176.600 -0.066 0.000 0.987 77 E CA 1.329 57.677 56.400 -0.087 0.000 0.799 77 E CB -0.333 29.299 29.700 -0.115 0.000 0.752 77 E HN 0.608 nan 8.360 nan 0.000 0.449 78 A N 1.672 124.476 122.820 -0.026 0.000 1.898 78 A HA -0.056 4.244 4.320 -0.034 0.000 0.216 78 A C 2.413 180.028 177.584 0.051 0.000 1.181 78 A CA 1.598 53.630 52.037 -0.009 0.000 0.620 78 A CB -0.527 18.469 19.000 -0.007 0.000 0.819 78 A HN 0.276 nan 8.150 nan 0.000 0.442 79 A N -0.168 122.722 122.820 0.117 0.000 1.902 79 A HA -0.158 4.142 4.320 -0.034 0.000 0.217 79 A C 2.264 180.108 177.584 0.433 0.000 1.181 79 A CA 1.671 53.861 52.037 0.255 0.000 0.623 79 A CB -0.532 18.600 19.000 0.220 0.000 0.818 79 A HN 0.560 nan 8.150 nan 0.000 0.443 80 R N -0.219 120.509 120.500 0.380 0.000 2.083 80 R HA -0.202 4.118 4.340 -0.034 0.000 0.237 80 R C 1.388 177.704 176.300 0.027 0.000 1.137 80 R CA 2.111 58.303 56.100 0.154 0.000 0.951 80 R CB -0.503 29.673 30.300 -0.206 0.000 0.851 80 R HN 0.412 nan 8.270 nan 0.000 0.434 81 D N 0.123 120.485 120.400 -0.063 0.000 2.144 81 D HA -0.129 4.491 4.640 -0.034 0.000 0.199 81 D C 1.546 177.848 176.300 0.003 0.000 0.984 81 D CA 1.405 55.350 54.000 -0.091 0.000 0.834 81 D CB -0.445 40.280 40.800 -0.125 0.000 0.955 81 D HN 0.459 nan 8.370 nan 0.000 0.465 82 N N -0.169 118.556 118.700 0.041 0.000 2.120 82 N HA -0.122 4.598 4.740 -0.034 0.000 0.188 82 N C 1.855 177.375 175.510 0.016 0.000 1.024 82 N CA 0.606 53.681 53.050 0.042 0.000 0.852 82 N CB -0.077 38.458 38.487 0.080 0.000 1.003 82 N HN 0.121 nan 8.380 nan 0.000 0.424 83 M N 0.266 119.884 119.600 0.030 0.000 2.065 83 M HA -0.174 4.286 4.480 -0.034 0.000 0.259 83 M C 1.237 177.399 176.300 -0.231 0.000 1.069 83 M CA 1.759 56.969 55.300 -0.150 0.000 1.110 83 M CB -0.107 32.293 32.600 -0.334 0.000 1.328 83 M HN 0.051 nan 8.290 nan 0.000 0.405 84 F N 0.273 120.060 119.950 -0.272 0.000 2.365 84 F HA -0.129 4.378 4.527 -0.034 0.000 0.300 84 F C 2.657 178.318 175.800 -0.233 0.000 1.090 84 F CA 1.543 59.383 58.000 -0.267 0.000 1.408 84 F CB -0.446 38.397 39.000 -0.262 0.000 1.060 84 F HN 0.381 nan 8.300 nan 0.000 0.534 85 S N -1.181 114.499 115.700 -0.034 0.000 2.575 85 S HA 0.357 4.807 4.470 -0.034 0.000 0.215 85 S C 1.673 176.191 174.600 -0.136 0.000 0.966 85 S CA 0.335 58.488 58.200 -0.079 0.000 0.911 85 S CB 0.035 63.202 63.200 -0.056 0.000 0.780 85 S HN 0.516 nan 8.310 nan 0.000 0.514 86 G N 0.897 109.583 108.800 -0.190 0.000 2.141 86 G HA2 -0.246 3.693 3.960 -0.034 0.000 0.242 86 G HA3 -0.246 3.693 3.960 -0.034 0.000 0.242 86 G C 0.084 174.899 174.900 -0.142 0.000 0.982 86 G CA 0.042 45.001 45.100 -0.235 0.000 0.662 86 G HN 0.631 nan 8.290 nan 0.000 0.527 87 S N 0.092 115.740 115.700 -0.087 0.000 2.563 87 S HA 0.240 4.690 4.470 -0.034 0.000 0.284 87 S C 0.933 175.527 174.600 -0.009 0.000 1.331 87 S CA 0.164 58.347 58.200 -0.028 0.000 1.047 87 S CB 0.802 64.005 63.200 0.006 0.000 0.859 87 S HN 0.412 nan 8.310 nan 0.000 0.514 88 K N 2.595 123.015 120.400 0.035 0.000 2.737 88 K HA 0.106 4.406 4.320 -0.034 0.000 0.251 88 K C 1.220 177.897 176.600 0.129 0.000 1.280 88 K CA -0.036 56.294 56.287 0.071 0.000 1.219 88 K CB -0.651 31.903 32.500 0.090 0.000 1.587 88 K HN 0.628 nan 8.250 nan 0.000 0.279 89 I N -2.294 118.347 120.570 0.118 0.000 3.001 89 I HA -0.097 4.053 4.170 -0.034 0.000 0.268 89 I C 0.755 177.019 176.117 0.245 0.000 1.267 89 I CA 0.478 61.915 61.300 0.227 0.000 1.472 89 I CB -0.113 38.028 38.000 0.236 0.000 1.089 89 I HN 0.120 nan 8.210 nan 0.000 0.468 90 N N 1.889 120.670 118.700 0.135 0.000 2.819 90 N HA -0.051 4.669 4.740 -0.034 0.000 0.284 90 N C 0.649 176.208 175.510 0.083 0.000 1.196 90 N CA -0.268 52.833 53.050 0.084 0.000 1.114 90 N CB -0.163 38.393 38.487 0.116 0.000 1.437 90 N HN 0.550 nan 8.380 nan 0.000 0.518 91 Y N 0.277 120.697 120.300 0.200 0.000 2.439 91 Y HA 0.025 4.554 4.550 -0.034 0.000 0.292 91 Y C 2.117 178.129 175.900 0.188 0.000 1.130 91 Y CA 0.981 59.180 58.100 0.165 0.000 1.254 91 Y CB -1.044 37.498 38.460 0.135 0.000 1.000 91 Y HN 0.290 nan 8.280 nan 0.000 0.554 92 T N -2.041 112.641 114.554 0.213 0.000 2.942 92 T HA -0.043 4.287 4.350 -0.034 0.000 0.265 92 T C 1.254 176.193 174.700 0.398 0.000 1.062 92 T CA 1.308 63.625 62.100 0.362 0.000 1.139 92 T CB -0.251 68.945 68.868 0.547 0.000 0.883 92 T HN 0.552 nan 8.240 nan 0.000 0.468 93 E N 0.642 121.025 120.200 0.304 0.000 2.481 93 E HA 0.128 4.458 4.350 -0.034 0.000 0.198 93 E C -0.144 176.574 176.600 0.198 0.000 1.027 93 E CA -0.007 56.556 56.400 0.271 0.000 0.900 93 E CB 0.192 29.987 29.700 0.158 0.000 0.993 93 E HN 0.409 nan 8.360 nan 0.000 0.482 94 D N 1.623 122.138 120.400 0.191 0.000 2.737 94 D HA -0.192 4.428 4.640 -0.034 0.000 0.238 94 D C -0.929 175.459 176.300 0.146 0.000 1.157 94 D CA 0.799 54.897 54.000 0.164 0.000 0.694 94 D CB -0.643 40.245 40.800 0.146 0.000 1.021 94 D HN 0.118 nan 8.370 nan 0.000 0.420 95 R N -0.179 120.408 120.500 0.145 0.000 2.807 95 R HA 0.836 5.156 4.340 -0.034 0.000 0.276 95 R C 0.130 176.505 176.300 0.125 0.000 0.979 95 R CA -0.534 55.658 56.100 0.154 0.000 0.928 95 R CB 1.585 31.983 30.300 0.163 0.000 1.191 95 R HN 0.156 nan 8.270 nan 0.000 0.471 96 A N 1.238 124.140 122.820 0.137 0.000 2.386 96 A HA 0.371 4.670 4.320 -0.034 0.000 0.246 96 A C -0.245 177.354 177.584 0.025 0.000 1.089 96 A CA -0.244 51.809 52.037 0.026 0.000 0.790 96 A CB 0.575 19.514 19.000 -0.101 0.000 1.042 96 A HN 0.377 nan 8.150 nan 0.000 0.497 97 V N 1.809 121.620 119.914 -0.172 0.000 2.340 97 V HA 0.299 4.398 4.120 -0.034 0.000 0.277 97 V C -0.196 175.644 176.094 -0.424 0.000 1.017 97 V CA 0.149 62.252 62.300 -0.328 0.000 0.820 97 V CB 0.414 31.754 31.823 -0.804 0.000 1.028 97 V HN 0.707 nan 8.190 nan 0.000 0.436 98 L N 4.802 125.914 121.223 -0.185 0.000 3.193 98 L HA 0.297 4.617 4.340 -0.034 0.000 0.305 98 L C 1.836 178.650 176.870 -0.094 0.000 1.299 98 L CA -0.247 54.376 54.840 -0.361 0.000 0.904 98 L CB 0.163 41.773 42.059 -0.749 0.000 1.331 98 L HN 0.798 nan 8.230 nan 0.000 0.588 99 H N -0.630 118.449 119.070 0.014 0.000 2.456 99 H HA -0.105 4.431 4.556 -0.033 0.000 0.296 99 H C 1.920 177.178 175.328 -0.117 0.000 1.079 99 H CA 1.659 57.760 56.048 0.089 0.000 1.322 99 H CB -0.613 29.246 29.762 0.162 0.000 1.388 99 H HN 0.433 nan 8.280 nan 0.000 0.538 100 V N -0.475 119.148 119.914 -0.486 0.000 2.626 100 V HA -0.005 4.095 4.120 -0.034 0.000 0.252 100 V C 2.770 178.709 176.094 -0.259 0.000 1.067 100 V CA 1.259 63.306 62.300 -0.421 0.000 1.081 100 V CB -1.112 30.257 31.823 -0.756 0.000 0.686 100 V HN 0.484 nan 8.190 nan 0.000 0.468 101 A N 0.755 123.419 122.820 -0.260 0.000 1.969 101 A HA 0.062 4.362 4.320 -0.034 0.000 0.218 101 A C 2.189 179.758 177.584 -0.025 0.000 1.169 101 A CA 1.751 53.669 52.037 -0.199 0.000 0.635 101 A CB -0.601 18.159 19.000 -0.401 0.000 0.810 101 A HN 0.577 nan 8.150 nan 0.000 0.445 102 L N -0.226 121.068 121.223 0.119 0.000 2.127 102 L HA -0.165 4.155 4.340 -0.034 0.000 0.211 102 L C 2.345 179.291 176.870 0.127 0.000 1.089 102 L CA 1.612 56.601 54.840 0.249 0.000 0.757 102 L CB -0.345 41.954 42.059 0.401 0.000 0.899 102 L HN 0.548 nan 8.230 nan 0.000 0.434 103 R N -0.603 119.888 120.500 -0.014 0.000 2.586 103 R HA 0.092 4.412 4.340 -0.034 0.000 0.336 103 R C 0.138 176.326 176.300 -0.187 0.000 1.060 103 R CA -0.196 55.849 56.100 -0.093 0.000 1.079 103 R CB -0.736 29.439 30.300 -0.207 0.000 1.317 103 R HN 0.046 nan 8.270 nan 0.000 0.568 104 N N 2.263 120.854 118.700 -0.181 0.000 2.819 104 N HA 0.015 4.735 4.740 -0.034 0.000 0.284 104 N C 0.556 175.803 175.510 -0.438 0.000 1.196 104 N CA -0.184 52.678 53.050 -0.314 0.000 1.114 104 N CB 0.494 38.905 38.487 -0.126 0.000 1.437 104 N HN 0.065 nan 8.380 nan 0.000 0.518 105 R N 0.492 120.511 120.500 -0.801 0.000 2.148 105 R HA -0.084 4.236 4.340 -0.034 0.000 0.227 105 R C 1.829 177.994 176.300 -0.226 0.000 1.103 105 R CA 1.064 56.925 56.100 -0.398 0.000 0.983 105 R CB -1.031 29.101 30.300 -0.280 0.000 0.874 105 R HN 0.650 nan 8.270 nan 0.000 0.451 106 S N 0.851 116.406 115.700 -0.243 0.000 2.423 106 S HA -0.104 4.346 4.470 -0.034 0.000 0.231 106 S C 0.699 175.287 174.600 -0.020 0.000 1.014 106 S CA 0.599 58.797 58.200 -0.004 0.000 0.965 106 S CB -0.135 63.152 63.200 0.145 0.000 0.785 106 S HN 0.309 nan 8.310 nan 0.000 0.495 107 N N 0.675 119.340 118.700 -0.059 0.000 2.800 107 N HA -0.120 4.600 4.740 -0.034 0.000 0.250 107 N C -0.816 174.675 175.510 -0.031 0.000 1.078 107 N CA 1.271 54.295 53.050 -0.042 0.000 0.804 107 N CB -2.448 36.025 38.487 -0.023 0.000 1.135 107 N HN 0.553 nan 8.380 nan 0.000 0.565 108 T N 2.460 117.001 114.554 -0.020 0.000 2.866 108 T HA 0.141 4.471 4.350 -0.034 0.000 0.293 108 T C -2.119 172.553 174.700 -0.048 0.000 1.005 108 T CA -0.238 61.848 62.100 -0.024 0.000 1.162 108 T CB 0.703 69.567 68.868 -0.007 0.000 0.968 108 T HN 0.044 nan 8.240 nan 0.000 0.530 109 P HA 0.234 nan 4.420 nan 0.000 0.265 109 P C -0.545 176.696 177.300 -0.099 0.000 1.193 109 P CA 0.062 63.117 63.100 -0.075 0.000 0.765 109 P CB 0.331 31.994 31.700 -0.062 0.000 0.823 110 I N 3.067 123.552 120.570 -0.142 0.000 2.468 110 I HA 0.283 4.433 4.170 -0.034 0.000 0.285 110 I C 0.168 176.154 176.117 -0.219 0.000 1.039 110 I CA -0.708 60.478 61.300 -0.189 0.000 1.074 110 I CB 1.748 39.593 38.000 -0.259 0.000 1.228 110 I HN 0.090 nan 8.210 nan 0.000 0.436 111 K N 5.194 125.486 120.400 -0.180 0.000 2.156 111 K HA 0.710 5.010 4.320 -0.034 0.000 0.271 111 K C -1.039 175.454 176.600 -0.179 0.000 0.995 111 K CA -0.696 55.497 56.287 -0.156 0.000 0.890 111 K CB 2.600 35.040 32.500 -0.100 0.000 1.073 111 K HN 0.247 nan 8.250 nan 0.000 0.454 112 V N 3.317 123.135 119.914 -0.161 0.000 2.483 112 V HA 0.096 4.195 4.120 -0.034 0.000 0.297 112 V C -0.561 175.512 176.094 -0.035 0.000 1.027 112 V CA -0.735 61.497 62.300 -0.114 0.000 0.855 112 V CB 1.505 33.246 31.823 -0.136 0.000 0.995 112 V HN 0.886 nan 8.190 nan 0.000 0.424 113 D N 4.279 124.671 120.400 -0.014 0.000 2.708 113 D HA -0.200 4.420 4.640 -0.034 0.000 0.236 113 D C 1.327 177.624 176.300 -0.005 0.000 1.146 113 D CA 1.628 55.631 54.000 0.006 0.000 0.662 113 D CB -1.030 39.790 40.800 0.032 0.000 1.059 113 D HN 1.437 nan 8.370 nan 0.000 0.428 114 G N -0.519 108.268 108.800 -0.023 0.000 2.212 114 G HA2 -0.383 3.556 3.960 -0.034 0.000 0.266 114 G HA3 -0.383 3.556 3.960 -0.034 0.000 0.266 114 G C 0.236 175.118 174.900 -0.031 0.000 0.978 114 G CA 1.098 46.183 45.100 -0.025 0.000 0.632 114 G HN 0.704 nan 8.290 nan 0.000 0.537 115 K N 0.678 121.057 120.400 -0.035 0.000 2.244 115 K HA 0.643 4.942 4.320 -0.034 0.000 0.260 115 K C -0.601 175.955 176.600 -0.073 0.000 0.951 115 K CA -1.017 55.247 56.287 -0.039 0.000 0.826 115 K CB 2.004 34.493 32.500 -0.017 0.000 1.108 115 K HN -0.017 nan 8.250 nan 0.000 0.433 116 D N 2.447 122.801 120.400 -0.075 0.000 2.450 116 D HA -0.058 4.561 4.640 -0.034 0.000 0.247 116 D C 0.894 177.118 176.300 -0.127 0.000 1.162 116 D CA -0.306 53.632 54.000 -0.105 0.000 0.879 116 D CB 1.251 42.004 40.800 -0.079 0.000 1.163 116 D HN 0.475 nan 8.370 nan 0.000 0.472 117 V N 2.144 121.939 119.914 -0.198 0.000 3.406 117 V HA -0.069 4.031 4.120 -0.034 0.000 0.263 117 V C 1.910 177.878 176.094 -0.209 0.000 1.172 117 V CA 0.275 62.432 62.300 -0.239 0.000 1.140 117 V CB -0.361 31.219 31.823 -0.405 0.000 0.784 117 V HN 0.423 nan 8.190 nan 0.000 0.467 118 M N 0.813 120.322 119.600 -0.152 0.000 2.132 118 M HA 0.070 4.530 4.480 -0.034 0.000 0.263 118 M C 0.205 176.479 176.300 -0.045 0.000 1.065 118 M CA 1.295 56.539 55.300 -0.094 0.000 1.122 118 M CB -2.576 29.978 32.600 -0.077 0.000 1.365 118 M HN 0.321 nan 8.290 nan 0.000 0.411 119 P HA -0.165 nan 4.420 nan 0.000 0.215 119 P C 1.501 178.821 177.300 0.033 0.000 1.157 119 P CA 1.277 64.379 63.100 0.004 0.000 0.874 119 P CB -0.083 31.617 31.700 0.000 0.000 0.790 120 E N -0.711 119.489 120.200 0.001 0.000 2.107 120 E HA -0.073 4.256 4.350 -0.034 0.000 0.191 120 E C 2.154 178.863 176.600 0.182 0.000 0.982 120 E CA 0.725 57.179 56.400 0.091 0.000 0.809 120 E CB -0.945 28.782 29.700 0.045 0.000 0.756 120 E HN 0.046 nan 8.360 nan 0.000 0.459 121 V N 2.688 122.595 119.914 -0.012 0.000 2.282 121 V HA -0.288 3.812 4.120 -0.034 0.000 0.249 121 V C 1.954 178.204 176.094 0.260 0.000 1.057 121 V CA 1.890 64.307 62.300 0.196 0.000 1.032 121 V CB -0.505 31.381 31.823 0.105 0.000 0.645 121 V HN 0.230 nan 8.190 nan 0.000 0.447 122 N N -0.318 118.476 118.700 0.156 0.000 2.270 122 N HA -0.125 4.595 4.740 -0.034 0.000 0.181 122 N C 1.952 177.553 175.510 0.151 0.000 1.016 122 N CA 1.110 54.251 53.050 0.150 0.000 0.870 122 N CB -0.439 38.106 38.487 0.096 0.000 0.979 122 N HN 0.468 nan 8.380 nan 0.000 0.431 123 R N 1.057 121.646 120.500 0.149 0.000 2.081 123 R HA -0.057 4.263 4.340 -0.034 0.000 0.235 123 R C 1.760 178.138 176.300 0.131 0.000 1.131 123 R CA 1.117 57.294 56.100 0.128 0.000 0.960 123 R CB -0.159 30.219 30.300 0.131 0.000 0.856 123 R HN -0.038 nan 8.270 nan 0.000 0.436 124 V N 1.453 121.491 119.914 0.207 0.000 2.358 124 V HA -0.236 3.864 4.120 -0.034 0.000 0.246 124 V C 2.415 178.577 176.094 0.113 0.000 1.047 124 V CA 1.595 63.987 62.300 0.154 0.000 1.035 124 V CB -0.391 31.576 31.823 0.239 0.000 0.658 124 V HN 0.335 nan 8.190 nan 0.000 0.452 125 L N -0.178 121.171 121.223 0.211 0.000 2.079 125 L HA -0.211 4.109 4.340 -0.034 0.000 0.210 125 L C 2.370 179.266 176.870 0.043 0.000 1.081 125 L CA 1.597 56.599 54.840 0.269 0.000 0.752 125 L CB -0.698 41.612 42.059 0.418 0.000 0.896 125 L HN 0.344 nan 8.230 nan 0.000 0.433 126 D N -0.159 120.253 120.400 0.020 0.000 2.117 126 D HA -0.200 4.420 4.640 -0.034 0.000 0.197 126 D C 2.122 178.347 176.300 -0.124 0.000 0.987 126 D CA 1.130 55.085 54.000 -0.075 0.000 0.829 126 D CB -0.011 40.791 40.800 0.002 0.000 0.961 126 D HN 0.214 nan 8.370 nan 0.000 0.460 127 K N -0.001 120.351 120.400 -0.081 0.000 2.057 127 K HA -0.048 4.252 4.320 -0.034 0.000 0.206 127 K C 2.208 178.673 176.600 -0.225 0.000 1.050 127 K CA 0.699 56.922 56.287 -0.107 0.000 0.935 127 K CB -0.009 32.409 32.500 -0.137 0.000 0.715 127 K HN 0.042 nan 8.250 nan 0.000 0.439 128 M N 0.721 120.164 119.600 -0.261 0.000 2.082 128 M HA -0.247 4.212 4.480 -0.034 0.000 0.258 128 M C 2.349 178.491 176.300 -0.263 0.000 1.069 128 M CA 1.808 56.965 55.300 -0.238 0.000 1.102 128 M CB -0.352 32.221 32.600 -0.045 0.000 1.336 128 M HN 0.119 nan 8.290 nan 0.000 0.404 129 K N -0.271 119.725 120.400 -0.673 0.000 2.063 129 K HA -0.181 4.119 4.320 -0.034 0.000 0.208 129 K C 2.190 178.642 176.600 -0.247 0.000 1.048 129 K CA 1.825 57.577 56.287 -0.892 0.000 0.928 129 K CB -0.141 31.640 32.500 -1.199 0.000 0.713 129 K HN 0.150 nan 8.250 nan 0.000 0.442 130 S N -0.378 115.269 115.700 -0.087 0.000 2.368 130 S HA -0.115 4.335 4.470 -0.034 0.000 0.225 130 S C 1.725 176.475 174.600 0.250 0.000 1.030 130 S CA 0.970 59.224 58.200 0.091 0.000 0.999 130 S CB -0.355 62.928 63.200 0.140 0.000 0.844 130 S HN 0.331 nan 8.310 nan 0.000 0.459 131 F N 1.724 121.685 119.950 0.018 0.000 2.095 131 F HA -0.122 4.385 4.527 -0.034 0.000 0.298 131 F C 2.850 178.668 175.800 0.030 0.000 1.104 131 F CA 0.549 58.602 58.000 0.088 0.000 1.232 131 F CB -1.358 37.665 39.000 0.039 0.000 0.987 131 F HN 0.314 nan 8.300 nan 0.000 0.475 132 C N -0.696 118.713 119.300 0.183 0.000 2.429 132 C HA -0.188 4.251 4.460 -0.034 0.000 0.277 132 C C 2.898 177.938 174.990 0.084 0.000 1.262 132 C CA 1.039 60.119 59.018 0.103 0.000 1.733 132 C CB -1.060 26.755 27.740 0.125 0.000 2.010 132 C HN 0.485 nan 8.230 nan 0.000 0.483 133 Q N 1.133 120.980 119.800 0.079 0.000 2.061 133 Q HA -0.175 4.144 4.340 -0.034 0.000 0.204 133 Q C 2.454 178.500 176.000 0.077 0.000 0.984 133 Q CA 1.677 57.520 55.803 0.067 0.000 0.846 133 Q CB -0.340 28.427 28.738 0.050 0.000 0.902 133 Q HN 0.632 nan 8.270 nan 0.000 0.421 134 R N -0.474 120.092 120.500 0.109 0.000 2.066 134 R HA -0.073 4.247 4.340 -0.034 0.000 0.232 134 R C 2.465 178.860 176.300 0.159 0.000 1.131 134 R CA 1.419 57.607 56.100 0.146 0.000 0.955 134 R CB -0.486 29.943 30.300 0.214 0.000 0.851 134 R HN 0.164 nan 8.270 nan 0.000 0.432 135 V N 1.102 121.070 119.914 0.091 0.000 2.270 135 V HA -0.206 3.894 4.120 -0.034 0.000 0.245 135 V C 2.342 178.435 176.094 -0.002 0.000 1.043 135 V CA 1.685 63.966 62.300 -0.032 0.000 1.014 135 V CB -0.450 31.235 31.823 -0.230 0.000 0.645 135 V HN 0.292 nan 8.190 nan 0.000 0.447 136 R N 0.882 121.391 120.500 0.016 0.000 2.115 136 R HA -0.097 4.223 4.340 -0.034 0.000 0.230 136 R C 2.472 178.791 176.300 0.031 0.000 1.111 136 R CA 1.460 57.573 56.100 0.023 0.000 0.976 136 R CB -0.452 29.869 30.300 0.035 0.000 0.870 136 R HN 0.686 nan 8.270 nan 0.000 0.445 137 S N -0.791 114.934 115.700 0.042 0.000 2.453 137 S HA 0.034 4.484 4.470 -0.034 0.000 0.231 137 S C 1.612 176.236 174.600 0.040 0.000 1.005 137 S CA 0.699 58.923 58.200 0.040 0.000 0.949 137 S CB 0.270 63.495 63.200 0.042 0.000 0.774 137 S HN 0.508 nan 8.310 nan 0.000 0.510 138 G N 1.079 109.909 108.800 0.049 0.000 2.175 138 G HA2 -0.241 3.698 3.960 -0.034 0.000 0.244 138 G HA3 -0.241 3.698 3.960 -0.034 0.000 0.244 138 G C 0.420 175.361 174.900 0.070 0.000 0.982 138 G CA 0.370 45.502 45.100 0.054 0.000 0.641 138 G HN 0.495 nan 8.290 nan 0.000 0.527 139 D N -0.939 119.505 120.400 0.074 0.000 2.219 139 D HA -0.016 4.604 4.640 -0.034 0.000 0.205 139 D C 1.110 177.459 176.300 0.082 0.000 0.970 139 D CA 0.417 54.452 54.000 0.059 0.000 0.851 139 D CB -0.039 40.785 40.800 0.040 0.000 0.943 139 D HN 0.514 nan 8.370 nan 0.000 0.488 140 W N 3.034 124.288 121.300 -0.076 0.000 2.419 140 W HA 0.135 4.775 4.660 -0.033 0.000 0.312 140 W C -0.233 176.229 176.519 -0.097 0.000 1.323 140 W CA -0.188 57.091 57.345 -0.110 0.000 1.293 140 W CB 0.248 29.619 29.460 -0.149 0.000 1.324 140 W HN -0.285 nan 8.180 nan 0.000 0.512 141 K N 4.658 125.113 120.400 0.092 0.000 2.164 141 K HA 0.496 4.796 4.320 -0.034 0.000 0.258 141 K C 0.551 177.219 176.600 0.113 0.000 0.951 141 K CA -0.592 55.754 56.287 0.099 0.000 0.844 141 K CB 1.552 34.058 32.500 0.010 0.000 1.099 141 K HN 0.593 nan 8.250 nan 0.000 0.435 142 G N 0.546 109.425 108.800 0.133 0.000 2.588 142 G HA2 0.031 3.971 3.960 -0.034 0.000 0.278 142 G HA3 0.031 3.971 3.960 -0.034 0.000 0.278 142 G C 0.701 175.786 174.900 0.308 0.000 1.307 142 G CA -0.197 45.011 45.100 0.179 0.000 1.016 142 G HN 0.742 nan 8.290 nan 0.000 0.503 143 Y N -1.960 118.695 120.300 0.592 0.000 2.497 143 Y HA -0.007 4.522 4.550 -0.034 0.000 0.292 143 Y C 2.256 178.265 175.900 0.181 0.000 1.137 143 Y CA 1.441 59.759 58.100 0.363 0.000 1.285 143 Y CB -0.423 38.300 38.460 0.438 0.000 0.991 143 Y HN 0.334 nan 8.280 nan 0.000 0.556 144 T N -3.536 110.763 114.554 -0.425 0.000 3.122 144 T HA 0.466 4.796 4.350 -0.034 0.000 0.250 144 T C 1.437 176.064 174.700 -0.122 0.000 1.067 144 T CA 0.149 62.051 62.100 -0.330 0.000 0.966 144 T CB -0.126 68.463 68.868 -0.465 0.000 1.002 144 T HN 0.864 nan 8.240 nan 0.000 0.542 145 G N 1.333 110.105 108.800 -0.046 0.000 2.132 145 G HA2 -0.209 3.731 3.960 -0.034 0.000 0.234 145 G HA3 -0.209 3.731 3.960 -0.034 0.000 0.234 145 G C -0.184 174.714 174.900 -0.003 0.000 0.989 145 G CA -0.111 44.981 45.100 -0.014 0.000 0.676 145 G HN 0.656 nan 8.290 nan 0.000 0.522 146 K N 0.569 120.972 120.400 0.007 0.000 2.118 146 K HA 0.625 4.925 4.320 -0.034 0.000 0.254 146 K C 0.455 177.089 176.600 0.057 0.000 0.961 146 K CA -0.541 55.759 56.287 0.022 0.000 0.876 146 K CB 1.370 33.875 32.500 0.009 0.000 1.077 146 K HN 0.119 nan 8.250 nan 0.000 0.440 147 S N 1.675 117.405 115.700 0.050 0.000 2.572 147 S HA 0.126 4.576 4.470 -0.034 0.000 0.279 147 S C 0.493 175.124 174.600 0.053 0.000 1.341 147 S CA -0.550 57.686 58.200 0.060 0.000 1.043 147 S CB 0.252 63.478 63.200 0.043 0.000 0.887 147 S HN 0.307 nan 8.310 nan 0.000 0.516 148 I N 3.113 123.702 120.570 0.031 0.000 2.556 148 I HA 0.080 4.230 4.170 -0.034 0.000 0.284 148 I C 1.670 177.777 176.117 -0.017 0.000 1.114 148 I CA 0.332 61.618 61.300 -0.024 0.000 1.418 148 I CB 0.396 38.299 38.000 -0.162 0.000 1.394 148 I HN 0.875 nan 8.210 nan 0.000 0.552 149 T N 0.316 114.871 114.554 0.001 0.000 2.971 149 T HA 0.237 4.567 4.350 -0.034 0.000 0.252 149 T C 0.358 175.083 174.700 0.041 0.000 1.022 149 T CA -0.128 61.989 62.100 0.027 0.000 0.980 149 T CB 0.551 69.450 68.868 0.051 0.000 1.044 149 T HN 0.515 nan 8.240 nan 0.000 0.501 150 D N 1.303 121.703 120.400 0.000 0.000 2.896 150 D HA 0.428 5.047 4.640 -0.034 0.000 0.241 150 D C -1.024 175.199 176.300 -0.127 0.000 1.188 150 D CA -0.501 53.515 54.000 0.026 0.000 0.879 150 D CB 2.453 43.258 40.800 0.009 0.000 1.553 150 D HN 0.112 nan 8.370 nan 0.000 0.515 151 I N 2.402 122.916 120.570 -0.092 0.000 2.441 151 I HA 0.422 4.572 4.170 -0.034 0.000 0.295 151 I C -0.098 175.876 176.117 -0.239 0.000 0.994 151 I CA -0.700 60.461 61.300 -0.232 0.000 1.144 151 I CB 1.562 39.435 38.000 -0.210 0.000 1.314 151 I HN 0.270 nan 8.210 nan 0.000 0.445 152 I N 5.044 125.386 120.570 -0.380 0.000 2.411 152 I HA 0.249 4.399 4.170 -0.034 0.000 0.284 152 I C 0.064 176.047 176.117 -0.224 0.000 1.012 152 I CA -0.326 60.783 61.300 -0.319 0.000 1.119 152 I CB 1.184 38.925 38.000 -0.431 0.000 1.261 152 I HN 0.437 nan 8.210 nan 0.000 0.448 153 N N 6.513 125.030 118.700 -0.305 0.000 2.458 153 N HA 0.498 5.218 4.740 -0.034 0.000 0.270 153 N C -1.023 174.464 175.510 -0.037 0.000 1.102 153 N CA -0.047 52.908 53.050 -0.158 0.000 0.967 153 N CB 0.715 39.102 38.487 -0.166 0.000 1.078 153 N HN 0.467 nan 8.380 nan 0.000 0.471 154 I N 2.827 123.405 120.570 0.013 0.000 2.382 154 I HA 0.614 4.764 4.170 -0.034 0.000 0.286 154 I C 0.585 176.700 176.117 -0.004 0.000 1.002 154 I CA -0.512 60.791 61.300 0.005 0.000 1.135 154 I CB 1.417 39.420 38.000 0.006 0.000 1.288 154 I HN 0.620 nan 8.210 nan 0.000 0.448 155 G N 6.036 114.841 108.800 0.008 0.000 2.368 155 G HA2 0.560 4.500 3.960 -0.034 0.000 0.293 155 G HA3 0.560 4.500 3.960 -0.034 0.000 0.293 155 G C -2.147 172.763 174.900 0.017 0.000 1.467 155 G CA -0.491 44.610 45.100 0.002 0.000 0.804 155 G HN 0.495 nan 8.290 nan 0.000 0.535 156 I N -0.029 120.541 120.570 -0.000 0.000 2.865 156 I HA 0.649 4.799 4.170 -0.034 0.000 0.302 156 I C 0.998 177.101 176.117 -0.023 0.000 1.140 156 I CA 0.845 62.144 61.300 -0.001 0.000 1.021 156 I CB 1.994 39.991 38.000 -0.004 0.000 1.233 156 I HN 2.010 nan 8.210 nan 0.000 0.427 157 G N 4.144 112.920 108.800 -0.041 0.000 2.565 157 G HA2 -0.336 3.604 3.960 -0.034 0.000 0.295 157 G HA3 -0.336 3.604 3.960 -0.034 0.000 0.295 157 G C 0.916 175.759 174.900 -0.095 0.000 1.165 157 G CA 0.444 45.498 45.100 -0.076 0.000 0.977 157 G HN 1.318 nan 8.290 nan 0.000 0.546 158 G N -0.491 108.254 108.800 -0.093 0.000 2.479 158 G HA2 0.119 4.059 3.960 -0.034 0.000 0.220 158 G HA3 0.119 4.059 3.960 -0.034 0.000 0.220 158 G C 1.719 176.584 174.900 -0.060 0.000 1.115 158 G CA 1.984 47.027 45.100 -0.095 0.000 0.757 158 G HN 1.252 nan 8.290 nan 0.000 0.560 159 S N -0.611 115.072 115.700 -0.028 0.000 2.634 159 S HA 0.188 4.638 4.470 -0.034 0.000 0.221 159 S C 1.059 175.662 174.600 0.006 0.000 0.952 159 S CA 0.639 58.834 58.200 -0.007 0.000 0.930 159 S CB 0.262 63.480 63.200 0.030 0.000 0.780 159 S HN 0.652 nan 8.310 nan 0.000 0.498 160 D N 0.189 120.576 120.400 -0.022 0.000 2.618 160 D HA 0.179 4.799 4.640 -0.034 0.000 0.278 160 D C 1.529 177.747 176.300 -0.138 0.000 1.203 160 D CA -0.137 53.853 54.000 -0.017 0.000 1.073 160 D CB -0.384 40.423 40.800 0.011 0.000 1.632 160 D HN 0.141 nan 8.370 nan 0.000 0.473 161 L N 0.730 121.881 121.223 -0.120 0.000 2.046 161 L HA 0.096 4.416 4.340 -0.034 0.000 0.208 161 L C 2.463 179.275 176.870 -0.097 0.000 1.077 161 L CA 1.631 56.398 54.840 -0.122 0.000 0.747 161 L CB -0.686 41.308 42.059 -0.108 0.000 0.896 161 L HN 0.272 nan 8.230 nan 0.000 0.432 162 G N 0.551 109.328 108.800 -0.039 0.000 2.484 162 G HA2 -0.194 3.746 3.960 -0.034 0.000 0.215 162 G HA3 -0.194 3.746 3.960 -0.034 0.000 0.215 162 G C -0.727 173.965 174.900 -0.345 0.000 1.219 162 G CA 0.699 45.662 45.100 -0.228 0.000 0.791 162 G HN 0.294 nan 8.290 nan 0.000 0.550 163 P HA -0.095 nan 4.420 nan 0.000 0.216 163 P C 2.100 179.130 177.300 -0.449 0.000 1.153 163 P CA 0.658 63.657 63.100 -0.169 0.000 0.858 163 P CB -0.118 31.635 31.700 0.088 0.000 0.789 164 L N -1.520 119.141 121.223 -0.937 0.000 1.994 164 L HA -0.182 4.138 4.340 -0.034 0.000 0.208 164 L C 2.374 178.909 176.870 -0.559 0.000 1.071 164 L CA 1.833 55.925 54.840 -1.246 0.000 0.745 164 L CB -0.619 40.824 42.059 -1.026 0.000 0.892 164 L HN -0.040 nan 8.230 nan 0.000 0.431 165 M N -0.807 118.540 119.600 -0.421 0.000 2.117 165 M HA -0.163 4.297 4.480 -0.034 0.000 0.262 165 M C 2.118 178.278 176.300 -0.233 0.000 1.065 165 M CA 1.956 57.070 55.300 -0.310 0.000 1.114 165 M CB -0.494 31.903 32.600 -0.339 0.000 1.361 165 M HN 0.216 nan 8.290 nan 0.000 0.408 166 V N 0.670 120.419 119.914 -0.276 0.000 2.379 166 V HA -0.216 3.883 4.120 -0.034 0.000 0.245 166 V C 2.600 178.657 176.094 -0.062 0.000 1.044 166 V CA 2.142 64.332 62.300 -0.183 0.000 1.036 166 V CB -1.489 30.194 31.823 -0.233 0.000 0.664 166 V HN 0.670 nan 8.190 nan 0.000 0.453 167 T N -2.209 112.326 114.554 -0.032 0.000 2.833 167 T HA -0.181 4.149 4.350 -0.034 0.000 0.269 167 T C 1.715 176.477 174.700 0.103 0.000 1.054 167 T CA 1.269 63.431 62.100 0.102 0.000 1.135 167 T CB -0.263 68.677 68.868 0.121 0.000 0.869 167 T HN 0.397 nan 8.240 nan 0.000 0.466 168 E N 1.829 122.053 120.200 0.041 0.000 2.047 168 E HA 0.042 4.371 4.350 -0.034 0.000 0.191 168 E C 2.641 179.347 176.600 0.176 0.000 0.987 168 E CA 1.370 57.856 56.400 0.144 0.000 0.799 168 E CB -0.739 29.034 29.700 0.122 0.000 0.752 168 E HN 0.689 nan 8.360 nan 0.000 0.449 169 A N 0.687 123.562 122.820 0.092 0.000 2.015 169 A HA -0.057 4.242 4.320 -0.034 0.000 0.219 169 A C 1.996 179.558 177.584 -0.037 0.000 1.163 169 A CA 0.825 52.918 52.037 0.094 0.000 0.646 169 A CB -0.240 18.793 19.000 0.056 0.000 0.806 169 A HN 0.171 nan 8.150 nan 0.000 0.448 170 L N -1.212 119.990 121.223 -0.035 0.000 2.818 170 L HA 0.144 4.464 4.340 -0.034 0.000 0.243 170 L C 1.685 178.541 176.870 -0.023 0.000 1.185 170 L CA -0.207 54.638 54.840 0.007 0.000 0.988 170 L CB 0.151 42.207 42.059 -0.004 0.000 1.292 170 L HN 0.156 nan 8.230 nan 0.000 0.519 171 K N 2.067 122.358 120.400 -0.182 0.000 2.107 171 K HA -0.167 4.133 4.320 -0.034 0.000 0.211 171 K C -0.735 175.730 176.600 -0.226 0.000 1.049 171 K CA 1.991 58.199 56.287 -0.131 0.000 0.927 171 K CB -1.067 31.412 32.500 -0.035 0.000 0.714 171 K HN 0.125 nan 8.250 nan 0.000 0.452 172 P HA -0.123 nan 4.420 nan 0.000 0.223 172 P C 0.182 177.155 177.300 -0.544 0.000 1.144 172 P CA 1.173 63.994 63.100 -0.465 0.000 0.783 172 P CB -0.054 31.235 31.700 -0.685 0.000 0.771 173 Y N -1.161 118.985 120.300 -0.257 0.000 2.468 173 Y HA 0.103 4.633 4.550 -0.034 0.000 0.268 173 Y C 1.811 177.616 175.900 -0.158 0.000 1.177 173 Y CA 0.236 58.176 58.100 -0.266 0.000 1.265 173 Y CB -0.387 37.755 38.460 -0.529 0.000 1.103 173 Y HN 0.025 nan 8.280 nan 0.000 0.522 174 S N -0.987 114.627 115.700 -0.144 0.000 2.572 174 S HA 0.113 4.563 4.470 -0.034 0.000 0.228 174 S C 0.386 174.871 174.600 -0.191 0.000 0.963 174 S CA -0.671 57.342 58.200 -0.311 0.000 0.939 174 S CB -0.220 62.506 63.200 -0.790 0.000 0.804 174 S HN 0.124 nan 8.310 nan 0.000 0.480 175 K N 1.917 122.263 120.400 -0.090 0.000 2.447 175 K HA 0.425 4.725 4.320 -0.034 0.000 0.281 175 K C 1.311 177.896 176.600 -0.024 0.000 1.031 175 K CA 1.242 57.500 56.287 -0.048 0.000 1.019 175 K CB -0.394 32.088 32.500 -0.031 0.000 0.918 175 K HN 0.460 nan 8.250 nan 0.000 0.476 176 G N 2.225 111.014 108.800 -0.019 0.000 2.176 176 G HA2 -0.212 3.728 3.960 -0.034 0.000 0.253 176 G HA3 -0.212 3.728 3.960 -0.034 0.000 0.253 176 G C 0.389 175.288 174.900 -0.003 0.000 0.979 176 G CA -0.058 45.041 45.100 -0.002 0.000 0.641 176 G HN 0.990 nan 8.290 nan 0.000 0.530 177 G N 0.285 109.067 108.800 -0.030 0.000 2.462 177 G HA2 0.740 4.680 3.960 -0.034 0.000 0.319 177 G HA3 0.740 4.680 3.960 -0.034 0.000 0.319 177 G C -1.673 173.245 174.900 0.031 0.000 1.171 177 G CA -0.636 44.455 45.100 -0.015 0.000 0.920 177 G HN 0.258 nan 8.290 nan 0.000 0.499 178 P HA 0.206 nan 4.420 nan 0.000 0.274 178 P C -0.184 177.202 177.300 0.142 0.000 1.237 178 P CA -0.421 62.720 63.100 0.068 0.000 0.793 178 P CB 1.079 32.786 31.700 0.011 0.000 0.977 179 R N 0.157 120.719 120.500 0.104 0.000 2.623 179 R HA 0.314 4.634 4.340 -0.034 0.000 0.271 179 R C -0.094 176.178 176.300 -0.047 0.000 1.043 179 R CA -0.248 55.879 56.100 0.044 0.000 1.083 179 R CB 0.301 30.637 30.300 0.060 0.000 0.974 179 R HN 0.281 nan 8.270 nan 0.000 0.436 180 V N 4.286 124.013 119.914 -0.313 0.000 2.555 180 V HA 0.474 4.574 4.120 -0.034 0.000 0.302 180 V C -1.489 174.262 176.094 -0.572 0.000 1.038 180 V CA -0.637 61.406 62.300 -0.427 0.000 0.887 180 V CB 1.137 32.592 31.823 -0.613 0.000 0.991 180 V HN 0.660 nan 8.190 nan 0.000 0.434 181 W N 5.093 126.061 121.300 -0.553 0.000 2.761 181 W HA 0.708 5.348 4.660 -0.032 0.000 0.340 181 W C -1.036 175.069 176.519 -0.690 0.000 1.072 181 W CA -0.724 56.372 57.345 -0.416 0.000 1.215 181 W CB 1.697 30.984 29.460 -0.288 0.000 1.420 181 W HN 0.387 nan 8.180 nan 0.000 0.519 182 F N 2.194 122.192 119.950 0.080 0.000 2.460 182 F HA 0.591 5.099 4.527 -0.033 0.000 0.341 182 F C -0.243 175.459 175.800 -0.164 0.000 1.130 182 F CA -1.148 56.841 58.000 -0.019 0.000 0.962 182 F CB 1.266 40.256 39.000 -0.017 0.000 1.171 182 F HN -0.179 nan 8.300 nan 0.000 0.436 183 V N 2.862 122.707 119.914 -0.115 0.000 2.495 183 V HA 0.481 4.581 4.120 -0.034 0.000 0.298 183 V C 0.026 176.024 176.094 -0.159 0.000 1.031 183 V CA -0.039 61.996 62.300 -0.442 0.000 0.871 183 V CB 1.591 33.251 31.823 -0.271 0.000 0.988 183 V HN 0.943 nan 8.190 nan 0.000 0.432 184 S N 2.782 118.456 115.700 -0.044 0.000 3.330 184 S HA 0.145 4.595 4.470 -0.034 0.000 0.259 184 S C 0.599 175.307 174.600 0.179 0.000 1.095 184 S CA -0.202 58.077 58.200 0.131 0.000 0.841 184 S CB -0.155 63.149 63.200 0.174 0.000 0.890 184 S HN 0.535 nan 8.310 nan 0.000 0.446 185 N N 1.719 120.636 118.700 0.362 0.000 2.454 185 N HA 0.151 4.871 4.740 -0.034 0.000 0.254 185 N C 0.796 176.380 175.510 0.122 0.000 1.228 185 N CA 0.007 53.161 53.050 0.173 0.000 0.900 185 N CB 0.865 39.403 38.487 0.084 0.000 1.089 185 N HN 0.352 nan 8.380 nan 0.000 0.449 186 I N 1.884 122.488 120.570 0.056 0.000 2.493 186 I HA -0.127 4.023 4.170 -0.034 0.000 0.254 186 I C 0.342 176.483 176.117 0.041 0.000 1.160 186 I CA 0.676 61.997 61.300 0.035 0.000 1.445 186 I CB -0.614 37.394 38.000 0.015 0.000 1.086 186 I HN 0.560 nan 8.210 nan 0.000 0.433 187 D N 0.707 121.131 120.400 0.040 0.000 2.662 187 D HA -0.067 4.553 4.640 -0.034 0.000 0.237 187 D C 1.588 177.920 176.300 0.054 0.000 1.154 187 D CA 0.917 54.937 54.000 0.032 0.000 0.861 187 D CB 0.699 41.505 40.800 0.011 0.000 1.146 187 D HN 0.369 nan 8.370 nan 0.000 0.518 188 G N 3.315 112.137 108.800 0.037 0.000 2.485 188 G HA2 -0.301 3.639 3.960 -0.034 0.000 0.221 188 G HA3 -0.301 3.639 3.960 -0.034 0.000 0.221 188 G C 1.520 176.447 174.900 0.046 0.000 1.115 188 G CA 1.129 46.250 45.100 0.035 0.000 0.751 188 G HN 0.589 nan 8.290 nan 0.000 0.567 189 T N -0.484 114.099 114.554 0.049 0.000 2.685 189 T HA -0.212 4.118 4.350 -0.034 0.000 0.268 189 T C 1.876 176.644 174.700 0.114 0.000 1.034 189 T CA 1.638 63.772 62.100 0.056 0.000 1.149 189 T CB -0.370 68.517 68.868 0.032 0.000 0.860 189 T HN 0.622 nan 8.240 nan 0.000 0.449 190 H N -0.703 118.374 119.070 0.011 0.000 2.276 190 H HA -0.042 4.494 4.556 -0.033 0.000 0.301 190 H C 2.375 177.705 175.328 0.004 0.000 1.073 190 H CA 1.225 57.286 56.048 0.023 0.000 1.311 190 H CB -0.068 29.711 29.762 0.029 0.000 1.379 190 H HN 0.185 nan 8.280 nan 0.000 0.494 191 I N 0.907 121.509 120.570 0.054 0.000 2.315 191 I HA -0.152 3.998 4.170 -0.034 0.000 0.248 191 I C 2.425 178.478 176.117 -0.108 0.000 1.117 191 I CA 1.358 62.613 61.300 -0.076 0.000 1.404 191 I CB -0.626 37.324 38.000 -0.084 0.000 1.071 191 I HN 0.326 nan 8.210 nan 0.000 0.419 192 A N 1.279 124.071 122.820 -0.046 0.000 1.877 192 A HA -0.266 4.034 4.320 -0.034 0.000 0.216 192 A C 2.348 179.899 177.584 -0.055 0.000 1.186 192 A CA 2.189 54.193 52.037 -0.056 0.000 0.620 192 A CB -0.821 18.174 19.000 -0.007 0.000 0.822 192 A HN 0.603 nan 8.150 nan 0.000 0.443 193 K N -1.148 119.255 120.400 0.004 0.000 2.211 193 K HA -0.078 4.222 4.320 -0.034 0.000 0.203 193 K C 1.688 178.285 176.600 -0.005 0.000 1.050 193 K CA 1.771 58.077 56.287 0.031 0.000 0.945 193 K CB -0.677 31.878 32.500 0.091 0.000 0.732 193 K HN 0.302 nan 8.250 nan 0.000 0.451 194 T N 2.368 116.885 114.554 -0.061 0.000 2.701 194 T HA -0.004 4.326 4.350 -0.034 0.000 0.263 194 T C 1.892 176.303 174.700 -0.482 0.000 1.040 194 T CA 1.242 63.198 62.100 -0.240 0.000 1.147 194 T CB -0.206 68.546 68.868 -0.193 0.000 0.865 194 T HN 0.126 nan 8.240 nan 0.000 0.426 195 L N 1.004 121.949 121.223 -0.463 0.000 2.191 195 L HA -0.060 4.260 4.340 -0.034 0.000 0.212 195 L C 2.977 179.636 176.870 -0.352 0.000 1.103 195 L CA 0.913 55.337 54.840 -0.694 0.000 0.769 195 L CB -0.695 40.741 42.059 -1.039 0.000 0.908 195 L HN 0.247 nan 8.230 nan 0.000 0.438 196 A N -0.504 122.208 122.820 -0.180 0.000 2.076 196 A HA -0.148 4.152 4.320 -0.034 0.000 0.220 196 A C 2.230 179.803 177.584 -0.017 0.000 1.160 196 A CA 1.920 53.939 52.037 -0.030 0.000 0.653 196 A CB -0.332 18.667 19.000 -0.002 0.000 0.801 196 A HN 0.441 nan 8.150 nan 0.000 0.455 197 S N -1.181 114.445 115.700 -0.123 0.000 2.557 197 S HA 0.425 4.875 4.470 -0.034 0.000 0.223 197 S C -0.164 174.354 174.600 -0.137 0.000 0.969 197 S CA -0.246 57.901 58.200 -0.087 0.000 0.927 197 S CB 0.052 63.222 63.200 -0.050 0.000 0.806 197 S HN 0.214 nan 8.310 nan 0.000 0.489 198 L N 1.199 122.342 121.223 -0.133 0.000 2.333 198 L HA 0.603 4.923 4.340 -0.034 0.000 0.269 198 L C 0.117 177.126 176.870 0.231 0.000 1.010 198 L CA -0.640 54.161 54.840 -0.065 0.000 0.818 198 L CB 1.680 43.578 42.059 -0.270 0.000 1.306 198 L HN 0.036 nan 8.230 nan 0.000 0.430 199 S N 2.122 117.947 115.700 0.208 0.000 2.451 199 S HA 0.524 4.973 4.470 -0.034 0.000 0.301 199 S C -1.886 172.900 174.600 0.309 0.000 1.116 199 S CA -1.352 56.986 58.200 0.230 0.000 1.093 199 S CB 1.269 64.544 63.200 0.125 0.000 1.017 199 S HN 0.437 nan 8.310 nan 0.000 0.482 200 P HA -0.091 nan 4.420 nan 0.000 0.219 200 P C 0.723 178.240 177.300 0.362 0.000 1.146 200 P CA 1.139 64.354 63.100 0.192 0.000 0.808 200 P CB 0.095 31.608 31.700 -0.311 0.000 0.779 201 E N -1.060 119.316 120.200 0.294 0.000 2.204 201 E HA -0.084 4.246 4.350 -0.034 0.000 0.194 201 E C 0.996 177.797 176.600 0.336 0.000 0.989 201 E CA 1.632 58.171 56.400 0.231 0.000 0.824 201 E CB -0.429 29.254 29.700 -0.028 0.000 0.756 201 E HN 0.390 nan 8.360 nan 0.000 0.477 202 T N -2.693 112.019 114.554 0.263 0.000 3.170 202 T HA 0.244 4.574 4.350 -0.034 0.000 0.288 202 T C 0.238 175.003 174.700 0.109 0.000 0.992 202 T CA -0.529 61.676 62.100 0.175 0.000 0.909 202 T CB 0.704 69.629 68.868 0.095 0.000 1.133 202 T HN -0.205 nan 8.240 nan 0.000 0.530 203 S N 1.963 117.757 115.700 0.156 0.000 2.437 203 S HA 0.709 5.159 4.470 -0.034 0.000 0.305 203 S C -0.968 173.528 174.600 -0.173 0.000 1.109 203 S CA -0.729 57.404 58.200 -0.110 0.000 1.099 203 S CB 1.520 64.600 63.200 -0.200 0.000 1.004 203 S HN 0.458 nan 8.310 nan 0.000 0.475 204 L N 4.395 125.371 121.223 -0.413 0.000 2.305 204 L HA 0.638 4.958 4.340 -0.034 0.000 0.284 204 L C -1.561 174.941 176.870 -0.614 0.000 1.013 204 L CA -0.329 54.242 54.840 -0.448 0.000 0.819 204 L CB 0.130 41.894 42.059 -0.491 0.000 1.227 204 L HN 0.494 nan 8.230 nan 0.000 0.417 205 F N 5.707 125.392 119.950 -0.442 0.000 2.394 205 F HA 0.519 5.026 4.527 -0.034 0.000 0.340 205 F C 0.186 175.840 175.800 -0.244 0.000 1.105 205 F CA -0.229 57.511 58.000 -0.433 0.000 1.124 205 F CB 1.106 39.646 39.000 -0.767 0.000 1.145 205 F HN 0.268 nan 8.300 nan 0.000 0.505 206 I N 5.101 125.687 120.570 0.026 0.000 2.411 206 I HA 0.258 4.407 4.170 -0.034 0.000 0.284 206 I C -0.870 175.310 176.117 0.105 0.000 1.012 206 I CA -0.531 60.803 61.300 0.057 0.000 1.119 206 I CB 1.087 39.073 38.000 -0.023 0.000 1.261 206 I HN 0.302 nan 8.210 nan 0.000 0.448 207 I N 5.925 126.601 120.570 0.177 0.000 2.281 207 I HA 0.364 4.514 4.170 -0.034 0.000 0.293 207 I C 0.655 176.876 176.117 0.173 0.000 1.085 207 I CA -0.367 61.006 61.300 0.122 0.000 1.257 207 I CB 0.616 38.665 38.000 0.081 0.000 1.430 207 I HN 0.516 nan 8.210 nan 0.000 0.489 208 A N 4.930 127.802 122.820 0.086 0.000 2.253 208 A HA 0.618 4.918 4.320 -0.034 0.000 0.316 208 A C 0.201 177.846 177.584 0.102 0.000 1.327 208 A CA -0.331 51.777 52.037 0.118 0.000 0.917 208 A CB 0.612 19.652 19.000 0.068 0.000 1.162 208 A HN 0.649 nan 8.150 nan 0.000 0.535 209 S N 2.245 118.074 115.700 0.215 0.000 2.599 209 S HA 0.228 4.678 4.470 -0.034 0.000 0.269 209 S C 0.624 175.367 174.600 0.238 0.000 1.135 209 S CA -0.502 57.793 58.200 0.159 0.000 1.027 209 S CB 0.871 64.035 63.200 -0.060 0.000 1.129 209 S HN 0.795 nan 8.310 nan 0.000 0.458 210 K N 2.260 122.797 120.400 0.229 0.000 2.020 210 K HA -0.153 4.147 4.320 -0.034 0.000 0.212 210 K C 1.799 178.338 176.600 -0.103 0.000 1.050 210 K CA 2.630 58.911 56.287 -0.011 0.000 0.929 210 K CB -0.499 32.059 32.500 0.097 0.000 0.714 210 K HN 0.794 nan 8.250 nan 0.000 0.443 211 T N -2.509 112.044 114.554 -0.002 0.000 2.985 211 T HA -0.076 4.254 4.350 -0.034 0.000 0.266 211 T C 0.918 175.682 174.700 0.106 0.000 1.076 211 T CA 0.595 62.700 62.100 0.008 0.000 1.135 211 T CB -0.321 68.551 68.868 0.007 0.000 0.890 211 T HN 0.338 nan 8.240 nan 0.000 0.480 212 F N 2.356 122.256 119.950 -0.082 0.000 3.093 212 F HA -0.272 4.234 4.527 -0.033 0.000 0.287 212 F C 1.103 176.865 175.800 -0.063 0.000 0.882 212 F CA 0.998 58.947 58.000 -0.085 0.000 1.063 212 F CB -1.791 37.152 39.000 -0.094 0.000 1.097 212 F HN 0.544 nan 8.300 nan 0.000 0.604 213 T N -5.550 108.985 114.554 -0.032 0.000 3.041 213 T HA 0.179 4.509 4.350 -0.034 0.000 0.276 213 T C 0.623 175.284 174.700 -0.065 0.000 0.948 213 T CA 0.539 62.617 62.100 -0.036 0.000 0.885 213 T CB 0.062 68.939 68.868 0.015 0.000 1.175 213 T HN 0.111 nan 8.240 nan 0.000 0.529 214 T N 3.201 117.704 114.554 -0.085 0.000 2.866 214 T HA 0.037 4.367 4.350 -0.034 0.000 0.293 214 T C 1.230 175.882 174.700 -0.081 0.000 1.005 214 T CA 0.159 62.218 62.100 -0.069 0.000 1.162 214 T CB 1.245 70.072 68.868 -0.068 0.000 0.968 214 T HN 0.391 nan 8.240 nan 0.000 0.530 215 Q N 2.359 122.131 119.800 -0.047 0.000 2.061 215 Q HA -0.202 4.118 4.340 -0.034 0.000 0.204 215 Q C 1.812 177.784 176.000 -0.047 0.000 0.984 215 Q CA 1.828 57.607 55.803 -0.039 0.000 0.846 215 Q CB 0.058 28.786 28.738 -0.017 0.000 0.902 215 Q HN 0.731 nan 8.270 nan 0.000 0.421 216 E N -0.553 119.622 120.200 -0.041 0.000 2.058 216 E HA -0.159 4.171 4.350 -0.034 0.000 0.194 216 E C 2.000 178.565 176.600 -0.060 0.000 0.997 216 E CA 1.988 58.368 56.400 -0.033 0.000 0.801 216 E CB -0.193 29.498 29.700 -0.016 0.000 0.746 216 E HN 0.321 nan 8.360 nan 0.000 0.450 217 T N 0.875 115.371 114.554 -0.098 0.000 2.737 217 T HA -0.072 4.258 4.350 -0.034 0.000 0.265 217 T C 1.713 176.277 174.700 -0.226 0.000 1.038 217 T CA 0.781 62.788 62.100 -0.156 0.000 1.144 217 T CB -0.066 68.685 68.868 -0.195 0.000 0.866 217 T HN 0.027 nan 8.240 nan 0.000 0.434 218 I N 1.748 122.171 120.570 -0.245 0.000 2.315 218 I HA -0.089 4.061 4.170 -0.034 0.000 0.248 218 I C 2.594 178.650 176.117 -0.102 0.000 1.117 218 I CA 1.342 62.483 61.300 -0.265 0.000 1.404 218 I CB -1.778 36.096 38.000 -0.209 0.000 1.071 218 I HN 0.256 nan 8.210 nan 0.000 0.419 219 T N 1.454 115.970 114.554 -0.063 0.000 2.674 219 T HA -0.139 4.190 4.350 -0.034 0.000 0.265 219 T C 1.788 176.479 174.700 -0.015 0.000 1.039 219 T CA 1.395 63.484 62.100 -0.018 0.000 1.150 219 T CB -0.254 68.606 68.868 -0.014 0.000 0.864 219 T HN 0.255 nan 8.240 nan 0.000 0.427 220 N N 1.423 120.100 118.700 -0.037 0.000 2.104 220 N HA -0.067 4.653 4.740 -0.034 0.000 0.190 220 N C 2.127 177.617 175.510 -0.032 0.000 1.024 220 N CA 1.441 54.468 53.050 -0.038 0.000 0.853 220 N CB -0.574 37.884 38.487 -0.049 0.000 1.008 220 N HN 0.436 nan 8.380 nan 0.000 0.424 221 A N 1.276 124.069 122.820 -0.046 0.000 1.902 221 A HA -0.145 4.155 4.320 -0.034 0.000 0.217 221 A C 2.094 179.803 177.584 0.209 0.000 1.181 221 A CA 1.412 53.465 52.037 0.026 0.000 0.623 221 A CB -0.478 18.360 19.000 -0.270 0.000 0.818 221 A HN 0.359 nan 8.150 nan 0.000 0.443 222 E N -1.033 119.282 120.200 0.191 0.000 2.150 222 E HA -0.105 4.225 4.350 -0.034 0.000 0.193 222 E C 2.005 178.642 176.600 0.062 0.000 0.985 222 E CA 1.386 57.878 56.400 0.153 0.000 0.814 222 E CB -0.243 29.532 29.700 0.125 0.000 0.752 222 E HN 0.577 nan 8.360 nan 0.000 0.466 223 T N 0.830 115.411 114.554 0.044 0.000 2.746 223 T HA -0.142 4.188 4.350 -0.034 0.000 0.267 223 T C 1.980 176.712 174.700 0.053 0.000 1.039 223 T CA 1.175 63.296 62.100 0.035 0.000 1.142 223 T CB -0.170 68.701 68.868 0.006 0.000 0.866 223 T HN 0.240 nan 8.240 nan 0.000 0.444 224 A N 1.496 124.306 122.820 -0.016 0.000 1.902 224 A HA -0.127 4.173 4.320 -0.034 0.000 0.217 224 A C 2.204 179.895 177.584 0.179 0.000 1.181 224 A CA 2.050 54.013 52.037 -0.123 0.000 0.623 224 A CB -0.526 18.134 19.000 -0.567 0.000 0.818 224 A HN 0.482 nan 8.150 nan 0.000 0.443 225 K N -0.300 120.188 120.400 0.147 0.000 2.057 225 K HA -0.164 4.136 4.320 -0.034 0.000 0.207 225 K C 1.989 178.663 176.600 0.124 0.000 1.049 225 K CA 1.608 57.917 56.287 0.037 0.000 0.931 225 K CB -0.177 32.122 32.500 -0.336 0.000 0.714 225 K HN 0.600 nan 8.250 nan 0.000 0.440 226 E N -0.608 119.646 120.200 0.091 0.000 2.077 226 E HA -0.231 4.099 4.350 -0.034 0.000 0.193 226 E C 1.655 178.337 176.600 0.137 0.000 0.989 226 E CA 1.398 57.843 56.400 0.076 0.000 0.800 226 E CB -0.205 29.531 29.700 0.060 0.000 0.746 226 E HN 0.483 nan 8.360 nan 0.000 0.452 227 W N 0.662 121.971 121.300 0.016 0.000 2.358 227 W HA -0.246 4.395 4.660 -0.033 0.000 0.303 227 W C 1.948 178.501 176.519 0.058 0.000 1.208 227 W CA 1.434 58.796 57.345 0.029 0.000 1.274 227 W CB -0.485 28.996 29.460 0.036 0.000 1.138 227 W HN 0.043 nan 8.180 nan 0.000 0.515 228 F N 0.826 120.809 119.950 0.054 0.000 2.102 228 F HA -0.174 4.333 4.527 -0.034 0.000 0.298 228 F C 2.079 177.705 175.800 -0.289 0.000 1.105 228 F CA 2.185 60.071 58.000 -0.191 0.000 1.239 228 F CB -0.778 38.313 39.000 0.152 0.000 0.991 228 F HN -0.177 nan 8.300 nan 0.000 0.474 229 L N 0.001 121.133 121.223 -0.151 0.000 2.201 229 L HA -0.182 4.138 4.340 -0.034 0.000 0.212 229 L C 2.266 178.948 176.870 -0.314 0.000 1.105 229 L CA 1.254 55.939 54.840 -0.258 0.000 0.775 229 L CB -0.713 41.289 42.059 -0.093 0.000 0.913 229 L HN 0.192 nan 8.230 nan 0.000 0.440 230 E N -0.000 120.033 120.200 -0.277 0.000 2.160 230 E HA -0.234 4.096 4.350 -0.034 0.000 0.195 230 E C 2.168 178.571 176.600 -0.328 0.000 0.991 230 E CA 1.267 57.516 56.400 -0.252 0.000 0.810 230 E CB -0.040 29.537 29.700 -0.205 0.000 0.742 230 E HN 0.558 nan 8.360 nan 0.000 0.466 231 A N 0.749 123.268 122.820 -0.503 0.000 1.881 231 A HA 0.228 4.528 4.320 -0.034 0.000 0.210 231 A C 2.229 179.490 177.584 -0.539 0.000 1.239 231 A CA 0.922 52.662 52.037 -0.495 0.000 0.629 231 A CB -0.398 18.246 19.000 -0.594 0.000 0.906 231 A HN 0.250 nan 8.150 nan 0.000 0.460 232 A N -1.604 120.628 122.820 -0.979 0.000 2.016 232 A HA 0.145 4.445 4.320 -0.034 0.000 0.217 232 A C 1.472 178.730 177.584 -0.544 0.000 1.162 232 A CA 1.723 53.081 52.037 -1.131 0.000 0.662 232 A CB -0.272 17.467 19.000 -2.102 0.000 0.812 232 A HN 0.530 nan 8.150 nan 0.000 0.450 233 K N -1.768 118.374 120.400 -0.431 0.000 5.503 233 K HA -0.233 4.067 4.320 -0.034 0.000 0.447 233 K C 0.028 176.529 176.600 -0.164 0.000 0.396 233 K CA 1.657 57.804 56.287 -0.234 0.000 1.904 233 K CB -1.465 30.938 32.500 -0.161 0.000 0.786 233 K HN 0.537 nan 8.250 nan 0.000 0.639 234 D N 1.472 121.783 120.400 -0.148 0.000 2.358 234 D HA 0.112 4.732 4.640 -0.034 0.000 0.258 234 D C -1.756 174.532 176.300 -0.020 0.000 1.223 234 D CA -1.946 52.017 54.000 -0.061 0.000 0.886 234 D CB 1.188 41.977 40.800 -0.018 0.000 1.120 234 D HN -0.013 nan 8.370 nan 0.000 0.482 235 P HA -0.127 nan 4.420 nan 0.000 0.221 235 P C 1.142 178.463 177.300 0.034 0.000 1.145 235 P CA 0.914 64.013 63.100 -0.001 0.000 0.795 235 P CB 0.125 31.805 31.700 -0.034 0.000 0.775 236 S N -0.961 114.766 115.700 0.043 0.000 2.461 236 S HA 0.053 4.503 4.470 -0.034 0.000 0.228 236 S C 1.954 176.627 174.600 0.122 0.000 1.005 236 S CA 0.697 58.934 58.200 0.061 0.000 0.942 236 S CB -1.041 62.185 63.200 0.043 0.000 0.776 236 S HN 0.103 nan 8.310 nan 0.000 0.514 237 A N 1.234 124.162 122.820 0.180 0.000 2.119 237 A HA 0.271 4.571 4.320 -0.034 0.000 0.216 237 A C 2.145 180.000 177.584 0.452 0.000 1.152 237 A CA 0.751 52.982 52.037 0.324 0.000 0.708 237 A CB -0.758 18.415 19.000 0.288 0.000 0.805 237 A HN 0.404 nan 8.150 nan 0.000 0.460 238 V N -0.065 120.054 119.914 0.341 0.000 2.392 238 V HA -0.298 3.802 4.120 -0.034 0.000 0.249 238 V C 2.956 179.205 176.094 0.257 0.000 1.059 238 V CA 1.883 64.304 62.300 0.202 0.000 1.051 238 V CB -0.966 30.878 31.823 0.035 0.000 0.658 238 V HN 0.608 nan 8.190 nan 0.000 0.455 239 A N -0.428 122.513 122.820 0.201 0.000 2.125 239 A HA -0.190 4.109 4.320 -0.034 0.000 0.219 239 A C 2.108 179.800 177.584 0.180 0.000 1.156 239 A CA 1.580 53.723 52.037 0.177 0.000 0.671 239 A CB -0.335 18.722 19.000 0.094 0.000 0.794 239 A HN 0.585 nan 8.150 nan 0.000 0.459 240 K N -1.107 119.412 120.400 0.198 0.000 2.393 240 K HA 0.104 4.404 4.320 -0.034 0.000 0.193 240 K C 0.812 177.440 176.600 0.047 0.000 1.026 240 K CA 0.656 57.002 56.287 0.098 0.000 1.064 240 K CB 0.143 32.677 32.500 0.056 0.000 0.833 240 K HN 0.604 nan 8.250 nan 0.000 0.521 241 H N -1.449 117.746 119.070 0.208 0.000 3.233 241 H HA 0.217 4.752 4.556 -0.034 0.000 0.263 241 H C -0.770 174.454 175.328 -0.172 0.000 1.168 241 H CA -0.053 55.988 56.048 -0.011 0.000 1.159 241 H CB 0.651 30.200 29.762 -0.354 0.000 1.593 241 H HN -0.031 nan 8.280 nan 0.000 0.580 242 F N 0.988 121.075 119.950 0.228 0.000 2.547 242 F HA 0.442 4.949 4.527 -0.033 0.000 0.316 242 F C -0.187 175.769 175.800 0.260 0.000 1.121 242 F CA -0.842 57.312 58.000 0.257 0.000 0.911 242 F CB 2.163 41.322 39.000 0.265 0.000 1.179 242 F HN -0.323 nan 8.300 nan 0.000 0.443 243 V N 2.325 122.457 119.914 0.362 0.000 2.876 243 V HA 0.896 4.996 4.120 -0.034 0.000 0.312 243 V C -0.724 175.545 176.094 0.292 0.000 1.085 243 V CA -0.897 61.601 62.300 0.330 0.000 0.945 243 V CB 2.024 34.020 31.823 0.288 0.000 1.017 243 V HN 0.878 nan 8.190 nan 0.000 0.428 244 A N 4.574 127.532 122.820 0.230 0.000 2.365 244 A HA 0.951 5.250 4.320 -0.034 0.000 0.318 244 A C -1.228 176.420 177.584 0.106 0.000 1.091 244 A CA -0.571 51.574 52.037 0.180 0.000 0.763 244 A CB 1.216 20.193 19.000 -0.038 0.000 1.248 244 A HN 0.768 nan 8.150 nan 0.000 0.442 245 L N 1.818 123.141 121.223 0.168 0.000 2.342 245 L HA 0.727 5.047 4.340 -0.034 0.000 0.276 245 L C 0.004 177.049 176.870 0.293 0.000 0.997 245 L CA -0.241 54.701 54.840 0.170 0.000 0.838 245 L CB 1.342 43.482 42.059 0.134 0.000 1.224 245 L HN 0.667 nan 8.230 nan 0.000 0.416 246 S N -0.100 115.662 115.700 0.104 0.000 2.611 246 S HA 0.423 4.873 4.470 -0.034 0.000 0.268 246 S C 0.464 174.676 174.600 -0.646 0.000 1.156 246 S CA 0.212 58.299 58.200 -0.189 0.000 0.817 246 S CB 1.866 64.953 63.200 -0.189 0.000 1.122 246 S HN 0.721 nan 8.310 nan 0.000 0.466 247 T N -0.638 113.456 114.554 -0.766 0.000 3.044 247 T HA 0.281 4.611 4.350 -0.034 0.000 0.250 247 T C 0.338 174.813 174.700 -0.374 0.000 1.081 247 T CA 0.092 61.786 62.100 -0.677 0.000 1.040 247 T CB -0.257 68.204 68.868 -0.678 0.000 0.962 247 T HN 0.356 nan 8.240 nan 0.000 0.506 248 N N 1.573 120.100 118.700 -0.289 0.000 2.699 248 N HA 0.226 4.946 4.740 -0.034 0.000 0.232 248 N C 0.522 175.902 175.510 -0.215 0.000 1.027 248 N CA -0.004 52.933 53.050 -0.188 0.000 0.920 248 N CB 1.309 39.741 38.487 -0.093 0.000 1.148 248 N HN 0.141 nan 8.380 nan 0.000 0.509 249 T N 1.303 115.748 114.554 -0.182 0.000 2.720 249 T HA -0.137 4.193 4.350 -0.034 0.000 0.268 249 T C 1.843 176.470 174.700 -0.123 0.000 1.037 249 T CA 1.712 63.716 62.100 -0.160 0.000 1.144 249 T CB 0.090 68.894 68.868 -0.107 0.000 0.864 249 T HN 0.622 nan 8.240 nan 0.000 0.444 250 A N 1.908 124.680 122.820 -0.080 0.000 1.877 250 A HA -0.135 4.165 4.320 -0.034 0.000 0.216 250 A C 2.300 179.869 177.584 -0.024 0.000 1.186 250 A CA 1.331 53.345 52.037 -0.039 0.000 0.620 250 A CB -0.318 18.671 19.000 -0.018 0.000 0.822 250 A HN 0.291 nan 8.150 nan 0.000 0.443 251 K N -0.300 120.086 120.400 -0.022 0.000 2.148 251 K HA -0.018 4.282 4.320 -0.034 0.000 0.204 251 K C 1.977 178.594 176.600 0.029 0.000 1.050 251 K CA 1.136 57.461 56.287 0.062 0.000 0.942 251 K CB -0.573 32.017 32.500 0.150 0.000 0.724 251 K HN 0.365 nan 8.250 nan 0.000 0.446 252 V N 1.614 121.357 119.914 -0.285 0.000 2.307 252 V HA -0.240 3.860 4.120 -0.034 0.000 0.245 252 V C 2.505 178.554 176.094 -0.075 0.000 1.045 252 V CA 1.771 63.777 62.300 -0.490 0.000 1.024 252 V CB -0.359 31.077 31.823 -0.645 0.000 0.651 252 V HN 0.292 nan 8.190 nan 0.000 0.449 253 K N -0.074 120.295 120.400 -0.052 0.000 2.097 253 K HA -0.199 4.100 4.320 -0.034 0.000 0.206 253 K C 2.258 178.884 176.600 0.043 0.000 1.049 253 K CA 1.493 57.782 56.287 0.004 0.000 0.933 253 K CB -0.212 32.282 32.500 -0.011 0.000 0.717 253 K HN 0.391 nan 8.250 nan 0.000 0.442 254 E N -0.319 119.918 120.200 0.063 0.000 2.118 254 E HA -0.215 4.115 4.350 -0.034 0.000 0.195 254 E C 1.715 178.388 176.600 0.122 0.000 0.992 254 E CA 1.160 57.609 56.400 0.082 0.000 0.804 254 E CB -0.139 29.617 29.700 0.094 0.000 0.741 254 E HN 0.371 nan 8.360 nan 0.000 0.458 255 F N -0.094 119.893 119.950 0.062 0.000 2.293 255 F HA -0.020 4.487 4.527 -0.033 0.000 0.300 255 F C 1.428 177.231 175.800 0.006 0.000 1.086 255 F CA 1.769 59.817 58.000 0.080 0.000 1.375 255 F CB 0.295 39.455 39.000 0.267 0.000 1.045 255 F HN 0.153 nan 8.300 nan 0.000 0.516 256 G N 0.600 109.417 108.800 0.028 0.000 2.164 256 G HA2 -0.163 3.777 3.960 -0.034 0.000 0.154 256 G HA3 -0.163 3.777 3.960 -0.034 0.000 0.154 256 G C 0.010 174.928 174.900 0.030 0.000 1.014 256 G CA -0.082 44.979 45.100 -0.065 0.000 0.683 256 G HN 0.273 nan 8.290 nan 0.000 0.500 257 I N 1.891 122.542 120.570 0.135 0.000 2.321 257 I HA 0.264 4.414 4.170 -0.034 0.000 0.291 257 I C 0.160 176.325 176.117 0.080 0.000 0.998 257 I CA -0.755 60.637 61.300 0.152 0.000 1.227 257 I CB 1.237 39.379 38.000 0.237 0.000 1.368 257 I HN 0.064 nan 8.210 nan 0.000 0.466 258 D N 8.434 128.881 120.400 0.078 0.000 2.443 258 D HA 0.045 4.665 4.640 -0.034 0.000 0.239 258 D C -1.668 174.668 176.300 0.060 0.000 1.136 258 D CA -1.264 52.768 54.000 0.054 0.000 0.879 258 D CB 1.815 42.645 40.800 0.050 0.000 1.195 258 D HN 0.239 nan 8.370 nan 0.000 0.443 259 P HA -0.173 nan 4.420 nan 0.000 0.218 259 P C 1.240 178.586 177.300 0.076 0.000 1.146 259 P CA 1.007 64.125 63.100 0.030 0.000 0.813 259 P CB 0.070 31.777 31.700 0.011 0.000 0.778 260 Q N -0.032 119.822 119.800 0.091 0.000 2.152 260 Q HA -0.220 4.100 4.340 -0.034 0.000 0.206 260 Q C 0.630 176.797 176.000 0.280 0.000 0.985 260 Q CA 1.679 57.563 55.803 0.136 0.000 0.863 260 Q CB -0.408 28.372 28.738 0.069 0.000 0.904 260 Q HN 0.180 nan 8.270 nan 0.000 0.422 261 N N -0.298 118.561 118.700 0.265 0.000 2.279 261 N HA 0.202 4.922 4.740 -0.034 0.000 0.226 261 N C -0.763 174.952 175.510 0.343 0.000 1.126 261 N CA 0.103 53.404 53.050 0.419 0.000 0.846 261 N CB 0.577 39.258 38.487 0.323 0.000 1.050 261 N HN 0.293 nan 8.380 nan 0.000 0.502 262 M N 0.723 120.437 119.600 0.190 0.000 2.436 262 M HA 0.421 4.881 4.480 -0.034 0.000 0.331 262 M C -1.594 174.677 176.300 -0.049 0.000 1.135 262 M CA -0.643 54.684 55.300 0.045 0.000 0.987 262 M CB 1.417 33.994 32.600 -0.038 0.000 1.687 262 M HN -0.168 nan 8.290 nan 0.000 0.445 263 L N 3.571 124.735 121.223 -0.099 0.000 2.325 263 L HA 0.491 4.811 4.340 -0.034 0.000 0.281 263 L C -0.458 176.339 176.870 -0.121 0.000 1.004 263 L CA -0.515 54.230 54.840 -0.159 0.000 0.823 263 L CB 1.926 43.852 42.059 -0.222 0.000 1.236 263 L HN 0.725 nan 8.230 nan 0.000 0.415 264 E N 3.090 123.174 120.200 -0.194 0.000 2.301 264 E HA 0.511 4.841 4.350 -0.034 0.000 0.275 264 E C -1.174 175.042 176.600 -0.639 0.000 1.030 264 E CA -0.430 55.742 56.400 -0.380 0.000 0.852 264 E CB 1.192 30.665 29.700 -0.378 0.000 1.060 264 E HN 0.398 nan 8.360 nan 0.000 0.401 265 F N 0.884 120.202 119.950 -1.053 0.000 2.876 265 F HA 0.735 5.242 4.527 -0.033 0.000 0.358 265 F C -0.884 174.003 175.800 -1.521 0.000 1.209 265 F CA -1.063 55.983 58.000 -1.590 0.000 1.051 265 F CB 1.081 39.674 39.000 -0.679 0.000 1.474 265 F HN 0.294 nan 8.300 nan 0.000 0.521 266 W N 0.752 121.789 121.300 -0.439 0.000 2.975 266 W HA 0.196 4.836 4.660 -0.034 0.000 0.342 266 W C 0.009 176.131 176.519 -0.661 0.000 1.168 266 W CA -0.324 56.569 57.345 -0.754 0.000 1.141 266 W CB 1.205 29.868 29.460 -1.328 0.000 1.445 266 W HN 0.700 nan 8.180 nan 0.000 0.560 267 D N -0.664 119.556 120.400 -0.300 0.000 2.264 267 D HA -0.193 4.427 4.640 -0.034 0.000 0.208 267 D C 1.501 177.824 176.300 0.038 0.000 0.966 267 D CA 1.172 55.107 54.000 -0.108 0.000 0.864 267 D CB -0.603 40.189 40.800 -0.013 0.000 0.933 267 D HN 0.534 nan 8.370 nan 0.000 0.499 268 W N 0.721 122.138 121.300 0.196 0.000 3.292 268 W HA 0.331 4.971 4.660 -0.034 0.000 0.263 268 W C -0.591 176.047 176.519 0.198 0.000 1.318 268 W CA -0.629 56.799 57.345 0.139 0.000 1.663 268 W CB -0.456 29.042 29.460 0.063 0.000 1.114 268 W HN -0.259 nan 8.180 nan 0.000 0.706 269 V N 2.697 122.811 119.914 0.334 0.000 2.320 269 V HA 0.422 4.522 4.120 -0.034 0.000 0.265 269 V C 1.033 177.360 176.094 0.388 0.000 1.048 269 V CA -0.614 61.947 62.300 0.435 0.000 0.865 269 V CB 0.221 32.313 31.823 0.448 0.000 1.043 269 V HN 0.138 nan 8.190 nan 0.000 0.474 270 G N 3.270 112.328 108.800 0.429 0.000 2.441 270 G HA2 0.381 4.321 3.960 -0.034 0.000 0.243 270 G HA3 0.381 4.321 3.960 -0.034 0.000 0.243 270 G C 1.117 176.208 174.900 0.317 0.000 1.281 270 G CA 0.193 45.537 45.100 0.406 0.000 0.854 270 G HN 0.858 nan 8.290 nan 0.000 0.560 271 G N 1.679 110.595 108.800 0.192 0.000 2.446 271 G HA2 -0.258 3.682 3.960 -0.034 0.000 0.217 271 G HA3 -0.258 3.682 3.960 -0.034 0.000 0.217 271 G C 1.673 176.564 174.900 -0.015 0.000 1.168 271 G CA 0.884 46.041 45.100 0.094 0.000 0.771 271 G HN 0.781 nan 8.290 nan 0.000 0.551 272 R N -0.787 119.646 120.500 -0.113 0.000 2.323 272 R HA 0.118 4.438 4.340 -0.034 0.000 0.198 272 R C 0.326 176.297 176.300 -0.550 0.000 0.988 272 R CA 0.549 56.410 56.100 -0.398 0.000 1.041 272 R CB -0.315 29.662 30.300 -0.538 0.000 0.926 272 R HN 0.471 nan 8.270 nan 0.000 0.476 273 Y N 0.494 120.812 120.300 0.030 0.000 2.715 273 Y HA 0.198 4.728 4.550 -0.033 0.000 0.255 273 Y C 1.313 177.351 175.900 0.230 0.000 1.139 273 Y CA -0.346 57.812 58.100 0.097 0.000 1.151 273 Y CB 1.224 39.602 38.460 -0.135 0.000 1.201 273 Y HN 0.191 nan 8.280 nan 0.000 0.556 274 S N -0.641 115.151 115.700 0.153 0.000 2.511 274 S HA -0.039 4.411 4.470 -0.034 0.000 0.214 274 S C 1.676 176.212 174.600 -0.106 0.000 0.997 274 S CA 0.144 58.364 58.200 0.034 0.000 0.908 274 S CB -0.491 62.640 63.200 -0.115 0.000 0.803 274 S HN 0.463 nan 8.310 nan 0.000 0.504 275 L N -1.200 119.869 121.223 -0.256 0.000 2.261 275 L HA 0.253 4.573 4.340 -0.034 0.000 0.216 275 L C 1.829 178.557 176.870 -0.237 0.000 1.114 275 L CA 1.034 55.651 54.840 -0.371 0.000 0.777 275 L CB -1.516 40.185 42.059 -0.596 0.000 0.910 275 L HN 0.368 nan 8.230 nan 0.000 0.440 276 W N 0.781 122.150 121.300 0.115 0.000 2.800 276 W HA 0.196 4.836 4.660 -0.034 0.000 0.249 276 W C 1.880 178.547 176.519 0.247 0.000 1.294 276 W CA 0.360 57.788 57.345 0.138 0.000 1.402 276 W CB -0.651 28.871 29.460 0.103 0.000 1.126 276 W HN 0.369 nan 8.180 nan 0.000 0.652 277 S N 0.327 116.211 115.700 0.307 0.000 2.590 277 S HA 0.635 5.085 4.470 -0.034 0.000 0.282 277 S C 1.654 176.287 174.600 0.056 0.000 1.136 277 S CA -0.093 58.217 58.200 0.184 0.000 1.030 277 S CB 0.476 63.639 63.200 -0.062 0.000 1.195 277 S HN 0.030 nan 8.310 nan 0.000 0.506 278 A N 0.302 123.070 122.820 -0.086 0.000 2.032 278 A HA -0.046 4.254 4.320 -0.034 0.000 0.221 278 A C 2.070 179.536 177.584 -0.197 0.000 1.165 278 A CA 1.429 53.390 52.037 -0.126 0.000 0.645 278 A CB -1.179 17.771 19.000 -0.085 0.000 0.807 278 A HN 0.722 nan 8.150 nan 0.000 0.453 279 I N -0.048 120.309 120.570 -0.355 0.000 2.530 279 I HA -0.200 3.950 4.170 -0.034 0.000 0.257 279 I C 2.328 178.352 176.117 -0.155 0.000 1.179 279 I CA 1.451 62.586 61.300 -0.277 0.000 1.440 279 I CB -1.636 36.126 38.000 -0.396 0.000 1.087 279 I HN 0.384 nan 8.210 nan 0.000 0.440 280 G N 0.335 109.058 108.800 -0.127 0.000 2.956 280 G HA2 -0.077 3.863 3.960 -0.034 0.000 0.207 280 G HA3 -0.077 3.863 3.960 -0.034 0.000 0.207 280 G C 1.603 176.300 174.900 -0.338 0.000 1.162 280 G CA -0.133 44.891 45.100 -0.127 0.000 0.796 280 G HN 0.282 nan 8.290 nan 0.000 0.527 281 L N 2.159 123.230 121.223 -0.254 0.000 2.021 281 L HA -0.196 4.124 4.340 -0.034 0.000 0.215 281 L C 3.056 179.829 176.870 -0.160 0.000 1.074 281 L CA 2.795 57.499 54.840 -0.226 0.000 0.760 281 L CB -0.718 41.262 42.059 -0.131 0.000 0.889 281 L HN 0.311 nan 8.230 nan 0.000 0.433 282 S N -1.014 114.628 115.700 -0.096 0.000 2.399 282 S HA -0.199 4.251 4.470 -0.034 0.000 0.231 282 S C 2.023 176.627 174.600 0.007 0.000 1.022 282 S CA 1.542 59.707 58.200 -0.059 0.000 0.983 282 S CB -1.075 62.087 63.200 -0.063 0.000 0.803 282 S HN 0.545 nan 8.310 nan 0.000 0.480 283 I N 2.415 122.984 120.570 -0.002 0.000 2.142 283 I HA -0.126 4.024 4.170 -0.034 0.000 0.240 283 I C 3.105 179.257 176.117 0.058 0.000 1.078 283 I CA 1.259 62.602 61.300 0.071 0.000 1.343 283 I CB -0.724 37.344 38.000 0.114 0.000 1.046 283 I HN 0.410 nan 8.210 nan 0.000 0.405 284 A N 0.717 123.446 122.820 -0.152 0.000 1.972 284 A HA -0.138 4.162 4.320 -0.034 0.000 0.219 284 A C 2.298 179.913 177.584 0.052 0.000 1.169 284 A CA 1.402 53.390 52.037 -0.082 0.000 0.635 284 A CB -0.846 17.977 19.000 -0.295 0.000 0.810 284 A HN 0.396 nan 8.150 nan 0.000 0.446 285 L N -1.869 119.366 121.223 0.019 0.000 2.093 285 L HA -0.165 4.155 4.340 -0.034 0.000 0.208 285 L C 2.625 179.552 176.870 0.096 0.000 1.085 285 L CA 1.615 56.478 54.840 0.039 0.000 0.755 285 L CB -0.508 41.538 42.059 -0.022 0.000 0.904 285 L HN 0.569 nan 8.230 nan 0.000 0.435 286 H N -0.285 118.789 119.070 0.008 0.000 2.372 286 H HA -0.076 4.459 4.556 -0.034 0.000 0.301 286 H C 1.797 177.168 175.328 0.072 0.000 1.065 286 H CA 1.827 57.891 56.048 0.025 0.000 1.364 286 H CB 0.277 30.056 29.762 0.029 0.000 1.406 286 H HN 0.164 nan 8.280 nan 0.000 0.521 287 V N -3.268 116.703 119.914 0.096 0.000 3.643 287 V HA 0.517 4.617 4.120 -0.034 0.000 0.280 287 V C 0.839 177.075 176.094 0.236 0.000 1.351 287 V CA 0.488 62.863 62.300 0.125 0.000 1.073 287 V CB -0.110 31.808 31.823 0.159 0.000 0.863 287 V HN 0.668 nan 8.190 nan 0.000 0.436 288 G N -0.093 108.806 108.800 0.165 0.000 2.650 288 G HA2 -0.187 3.753 3.960 -0.034 0.000 0.686 288 G HA3 -0.187 3.753 3.960 -0.034 0.000 0.686 288 G C -0.461 174.552 174.900 0.188 0.000 1.205 288 G CA -0.066 45.122 45.100 0.147 0.000 0.781 288 G HN 0.384 nan 8.290 nan 0.000 0.648 289 F N 0.792 120.783 119.950 0.069 0.000 2.234 289 F HA 0.032 4.539 4.527 -0.033 0.000 0.299 289 F C 2.236 178.119 175.800 0.138 0.000 1.087 289 F CA 2.265 60.339 58.000 0.123 0.000 1.340 289 F CB 0.131 39.188 39.000 0.094 0.000 1.031 289 F HN 0.505 nan 8.300 nan 0.000 0.500 290 D N -0.863 119.573 120.400 0.060 0.000 2.117 290 D HA -0.188 4.432 4.640 -0.034 0.000 0.197 290 D C 2.190 178.415 176.300 -0.126 0.000 0.987 290 D CA 1.401 55.358 54.000 -0.072 0.000 0.829 290 D CB -0.480 40.249 40.800 -0.119 0.000 0.961 290 D HN 0.363 nan 8.370 nan 0.000 0.460 291 H N -0.925 118.138 119.070 -0.012 0.000 2.423 291 H HA -0.059 4.477 4.556 -0.033 0.000 0.297 291 H C 1.918 177.201 175.328 -0.075 0.000 1.075 291 H CA 0.427 56.435 56.048 -0.067 0.000 1.342 291 H CB -0.563 29.162 29.762 -0.062 0.000 1.395 291 H HN 0.179 nan 8.280 nan 0.000 0.530 292 F N 2.039 121.922 119.950 -0.112 0.000 2.186 292 F HA -0.120 4.387 4.527 -0.034 0.000 0.299 292 F C 2.225 177.870 175.800 -0.258 0.000 1.090 292 F CA 1.208 59.086 58.000 -0.202 0.000 1.307 292 F CB 0.026 38.855 39.000 -0.286 0.000 1.019 292 F HN 0.077 nan 8.300 nan 0.000 0.489 293 E N -0.379 119.599 120.200 -0.371 0.000 2.106 293 E HA -0.254 4.076 4.350 -0.034 0.000 0.192 293 E C 2.142 178.637 176.600 -0.174 0.000 0.984 293 E CA 1.340 57.546 56.400 -0.322 0.000 0.806 293 E CB -0.200 29.362 29.700 -0.231 0.000 0.750 293 E HN 0.590 nan 8.360 nan 0.000 0.458 294 Q N 0.364 120.104 119.800 -0.101 0.000 2.124 294 Q HA -0.167 4.153 4.340 -0.034 0.000 0.202 294 Q C 2.301 178.274 176.000 -0.044 0.000 0.977 294 Q CA 0.907 56.707 55.803 -0.006 0.000 0.850 294 Q CB -0.097 28.658 28.738 0.029 0.000 0.901 294 Q HN 0.191 nan 8.270 nan 0.000 0.429 295 L N 0.468 121.612 121.223 -0.132 0.000 2.017 295 L HA -0.186 4.134 4.340 -0.034 0.000 0.208 295 L C 1.896 178.729 176.870 -0.062 0.000 1.073 295 L CA 1.605 56.372 54.840 -0.122 0.000 0.745 295 L CB -0.294 41.654 42.059 -0.185 0.000 0.894 295 L HN 0.197 nan 8.230 nan 0.000 0.432 296 L N -1.130 119.981 121.223 -0.187 0.000 2.046 296 L HA -0.201 4.118 4.340 -0.034 0.000 0.208 296 L C 2.505 179.308 176.870 -0.112 0.000 1.077 296 L CA 1.425 56.186 54.840 -0.131 0.000 0.747 296 L CB -0.781 41.146 42.059 -0.220 0.000 0.896 296 L HN 0.248 nan 8.230 nan 0.000 0.432 297 S N 0.111 115.764 115.700 -0.078 0.000 2.382 297 S HA -0.130 4.320 4.470 -0.034 0.000 0.228 297 S C 2.047 176.539 174.600 -0.180 0.000 1.027 297 S CA 1.202 59.422 58.200 0.035 0.000 0.991 297 S CB -0.635 62.677 63.200 0.187 0.000 0.823 297 S HN 0.616 nan 8.310 nan 0.000 0.469 298 G N 1.505 109.901 108.800 -0.673 0.000 2.421 298 G HA2 -0.073 3.866 3.960 -0.034 0.000 0.216 298 G HA3 -0.073 3.866 3.960 -0.034 0.000 0.216 298 G C 1.592 176.223 174.900 -0.448 0.000 1.171 298 G CA 0.906 45.234 45.100 -1.288 0.000 0.775 298 G HN 0.577 nan 8.290 nan 0.000 0.543 299 A N 0.458 123.116 122.820 -0.269 0.000 1.883 299 A HA -0.163 4.137 4.320 -0.034 0.000 0.217 299 A C 2.139 179.663 177.584 -0.101 0.000 1.186 299 A CA 2.229 54.103 52.037 -0.271 0.000 0.624 299 A CB -0.893 17.625 19.000 -0.802 0.000 0.822 299 A HN 0.514 nan 8.150 nan 0.000 0.444 300 H N -2.146 116.832 119.070 -0.153 0.000 2.352 300 H HA -0.220 4.316 4.556 -0.034 0.000 0.299 300 H C 1.753 177.121 175.328 0.067 0.000 1.097 300 H CA 2.136 58.162 56.048 -0.036 0.000 1.311 300 H CB -0.508 29.246 29.762 -0.014 0.000 1.377 300 H HN 0.693 nan 8.280 nan 0.000 0.504 301 W N 0.158 121.398 121.300 -0.100 0.000 2.333 301 W HA -0.282 4.358 4.660 -0.033 0.000 0.316 301 W C 2.429 178.936 176.519 -0.019 0.000 1.215 301 W CA 2.042 59.358 57.345 -0.049 0.000 1.278 301 W CB -0.381 29.132 29.460 0.089 0.000 1.154 301 W HN 0.289 nan 8.180 nan 0.000 0.486 302 M N 1.052 120.871 119.600 0.366 0.000 2.159 302 M HA -0.187 4.273 4.480 -0.034 0.000 0.263 302 M C 1.391 177.824 176.300 0.221 0.000 1.063 302 M CA 2.049 57.550 55.300 0.335 0.000 1.110 302 M CB -0.895 31.887 32.600 0.304 0.000 1.374 302 M HN -0.097 nan 8.290 nan 0.000 0.411 303 D N -0.227 120.280 120.400 0.178 0.000 2.104 303 D HA -0.195 4.425 4.640 -0.034 0.000 0.194 303 D C 2.009 178.329 176.300 0.034 0.000 0.994 303 D CA 1.493 55.665 54.000 0.287 0.000 0.830 303 D CB -0.363 40.603 40.800 0.277 0.000 0.959 303 D HN 0.557 nan 8.370 nan 0.000 0.452 304 Q N -0.694 118.969 119.800 -0.229 0.000 2.079 304 Q HA -0.171 4.149 4.340 -0.034 0.000 0.200 304 Q C 2.051 177.798 176.000 -0.421 0.000 0.974 304 Q CA 1.170 56.734 55.803 -0.399 0.000 0.840 304 Q CB -0.198 28.229 28.738 -0.519 0.000 0.898 304 Q HN 0.468 nan 8.270 nan 0.000 0.430 305 H N 0.134 118.869 119.070 -0.558 0.000 2.319 305 H HA -0.208 4.328 4.556 -0.033 0.000 0.299 305 H C 1.694 176.907 175.328 -0.192 0.000 1.092 305 H CA 1.928 57.701 56.048 -0.458 0.000 1.302 305 H CB -0.266 29.207 29.762 -0.482 0.000 1.373 305 H HN 0.253 nan 8.280 nan 0.000 0.497 306 F N 0.259 120.046 119.950 -0.271 0.000 2.134 306 F HA -0.130 4.377 4.527 -0.033 0.000 0.299 306 F C 2.196 177.723 175.800 -0.454 0.000 1.097 306 F CA 1.321 59.135 58.000 -0.310 0.000 1.264 306 F CB -0.858 37.983 39.000 -0.266 0.000 1.001 306 F HN 0.327 nan 8.300 nan 0.000 0.479 307 L N 0.448 121.239 121.223 -0.721 0.000 2.093 307 L HA -0.122 4.198 4.340 -0.034 0.000 0.208 307 L C 1.990 178.457 176.870 -0.672 0.000 1.085 307 L CA 1.952 56.206 54.840 -0.978 0.000 0.755 307 L CB -0.641 40.747 42.059 -1.118 0.000 0.904 307 L HN 0.059 nan 8.230 nan 0.000 0.435 308 K N -1.891 118.194 120.400 -0.525 0.000 2.354 308 K HA 0.178 4.478 4.320 -0.034 0.000 0.194 308 K C 0.132 176.519 176.600 -0.354 0.000 1.045 308 K CA 0.105 56.152 56.287 -0.401 0.000 1.026 308 K CB 0.415 32.709 32.500 -0.344 0.000 0.866 308 K HN 0.181 nan 8.250 nan 0.000 0.530 309 T N 3.553 117.858 114.554 -0.415 0.000 2.817 309 T HA 0.227 4.557 4.350 -0.034 0.000 0.293 309 T C -2.586 171.948 174.700 -0.276 0.000 0.964 309 T CA -1.617 60.267 62.100 -0.360 0.000 1.085 309 T CB 1.278 69.812 68.868 -0.556 0.000 0.921 309 T HN -0.141 nan 8.240 nan 0.000 0.502 310 P HA 0.083 nan 4.420 nan 0.000 0.264 310 P C 1.054 178.270 177.300 -0.140 0.000 1.183 310 P CA -0.050 62.956 63.100 -0.157 0.000 0.763 310 P CB 0.434 32.061 31.700 -0.122 0.000 0.807 311 L N 2.491 123.640 121.223 -0.124 0.000 2.081 311 L HA -0.220 4.100 4.340 -0.034 0.000 0.212 311 L C 2.228 179.046 176.870 -0.087 0.000 1.080 311 L CA 1.647 56.430 54.840 -0.096 0.000 0.754 311 L CB -0.828 41.181 42.059 -0.083 0.000 0.893 311 L HN 0.545 nan 8.230 nan 0.000 0.433 312 E N 2.191 122.335 120.200 -0.094 0.000 2.409 312 E HA -0.216 4.114 4.350 -0.034 0.000 0.198 312 E C 0.975 177.529 176.600 -0.077 0.000 1.024 312 E CA 1.087 57.429 56.400 -0.097 0.000 0.861 312 E CB -0.097 29.543 29.700 -0.101 0.000 0.788 312 E HN 0.676 nan 8.360 nan 0.000 0.521 313 K N 0.256 120.623 120.400 -0.055 0.000 2.706 313 K HA 0.248 4.548 4.320 -0.034 0.000 0.203 313 K C 0.057 176.683 176.600 0.043 0.000 1.102 313 K CA -0.567 55.721 56.287 0.001 0.000 1.058 313 K CB 0.160 32.663 32.500 0.006 0.000 0.779 313 K HN -0.190 nan 8.250 nan 0.000 0.483 314 N N 1.469 120.172 118.700 0.004 0.000 2.457 314 N HA 0.232 4.952 4.740 -0.034 0.000 0.250 314 N C 0.624 176.237 175.510 0.172 0.000 0.982 314 N CA 0.078 53.144 53.050 0.026 0.000 0.941 314 N CB 1.746 40.200 38.487 -0.054 0.000 1.120 314 N HN 0.288 nan 8.380 nan 0.000 0.505 315 A N 6.699 129.783 122.820 0.440 0.000 1.851 315 A HA -0.059 4.240 4.320 -0.034 0.000 0.216 315 A C -0.613 177.016 177.584 0.075 0.000 1.195 315 A CA 1.374 53.539 52.037 0.214 0.000 0.622 315 A CB -1.297 17.803 19.000 0.167 0.000 0.831 315 A HN 0.640 nan 8.150 nan 0.000 0.444 316 P HA -0.077 nan 4.420 nan 0.000 0.218 316 P C 1.615 178.899 177.300 -0.028 0.000 1.149 316 P CA 1.361 64.436 63.100 -0.042 0.000 0.817 316 P CB -0.273 31.346 31.700 -0.135 0.000 0.785 317 V N 0.298 120.246 119.914 0.057 0.000 2.295 317 V HA -0.212 3.888 4.120 -0.034 0.000 0.246 317 V C 2.755 178.816 176.094 -0.054 0.000 1.049 317 V CA 1.573 63.900 62.300 0.044 0.000 1.024 317 V CB -1.260 30.614 31.823 0.085 0.000 0.648 317 V HN 0.017 nan 8.190 nan 0.000 0.447 318 L N -0.746 120.414 121.223 -0.105 0.000 2.046 318 L HA -0.170 4.150 4.340 -0.034 0.000 0.208 318 L C 2.434 179.192 176.870 -0.187 0.000 1.077 318 L CA 1.427 56.127 54.840 -0.233 0.000 0.747 318 L CB -0.561 41.230 42.059 -0.446 0.000 0.896 318 L HN 0.302 nan 8.230 nan 0.000 0.432 319 L N -0.313 120.836 121.223 -0.122 0.000 2.042 319 L HA -0.217 4.103 4.340 -0.034 0.000 0.210 319 L C 2.908 179.758 176.870 -0.033 0.000 1.076 319 L CA 1.210 56.017 54.840 -0.055 0.000 0.749 319 L CB -0.776 41.222 42.059 -0.101 0.000 0.893 319 L HN 0.257 nan 8.230 nan 0.000 0.432 320 A N 0.182 122.961 122.820 -0.067 0.000 1.877 320 A HA -0.162 4.137 4.320 -0.034 0.000 0.216 320 A C 2.253 179.793 177.584 -0.073 0.000 1.186 320 A CA 1.431 53.418 52.037 -0.083 0.000 0.620 320 A CB -0.672 18.268 19.000 -0.100 0.000 0.822 320 A HN 0.352 nan 8.150 nan 0.000 0.443 321 L N -0.763 120.417 121.223 -0.071 0.000 2.056 321 L HA -0.160 4.159 4.340 -0.034 0.000 0.207 321 L C 2.542 179.416 176.870 0.007 0.000 1.078 321 L CA 0.973 55.779 54.840 -0.057 0.000 0.749 321 L CB -0.546 41.454 42.059 -0.099 0.000 0.901 321 L HN 0.362 nan 8.230 nan 0.000 0.433 322 L N -0.468 120.761 121.223 0.010 0.000 2.083 322 L HA -0.147 4.172 4.340 -0.034 0.000 0.209 322 L C 2.655 179.644 176.870 0.198 0.000 1.083 322 L CA 1.388 56.275 54.840 0.078 0.000 0.752 322 L CB -1.087 41.072 42.059 0.167 0.000 0.899 322 L HN 0.307 nan 8.230 nan 0.000 0.433 323 G N 0.186 109.119 108.800 0.221 0.000 2.402 323 G HA2 -0.199 3.741 3.960 -0.034 0.000 0.216 323 G HA3 -0.199 3.741 3.960 -0.034 0.000 0.216 323 G C 1.532 176.608 174.900 0.293 0.000 1.162 323 G CA 0.412 45.686 45.100 0.290 0.000 0.777 323 G HN 0.144 nan 8.290 nan 0.000 0.539 324 I N 0.041 120.716 120.570 0.176 0.000 2.163 324 I HA -0.183 3.966 4.170 -0.034 0.000 0.243 324 I C 2.440 178.752 176.117 0.326 0.000 1.085 324 I CA 1.030 62.458 61.300 0.214 0.000 1.347 324 I CB -1.119 36.911 38.000 0.050 0.000 1.044 324 I HN 0.480 nan 8.210 nan 0.000 0.408 325 W N 1.359 122.685 121.300 0.042 0.000 2.318 325 W HA -0.316 4.323 4.660 -0.035 0.000 0.313 325 W C 2.543 179.142 176.519 0.133 0.000 1.221 325 W CA 1.534 58.876 57.345 -0.005 0.000 1.266 325 W CB -0.468 28.872 29.460 -0.200 0.000 1.150 325 W HN 0.099 nan 8.180 nan 0.000 0.496 326 Y N 0.285 120.767 120.300 0.305 0.000 2.314 326 Y HA -0.109 4.423 4.550 -0.031 0.000 0.293 326 Y C 2.463 178.477 175.900 0.191 0.000 1.129 326 Y CA 1.346 59.560 58.100 0.191 0.000 1.201 326 Y CB -1.069 37.505 38.460 0.189 0.000 0.999 326 Y HN -0.090 nan 8.280 nan 0.000 0.541 327 I N -0.294 120.506 120.570 0.383 0.000 2.235 327 I HA -0.244 3.905 4.170 -0.034 0.000 0.241 327 I C 1.315 177.587 176.117 0.259 0.000 1.085 327 I CA 1.522 63.019 61.300 0.328 0.000 1.378 327 I CB -0.241 38.017 38.000 0.430 0.000 1.076 327 I HN 0.147 nan 8.210 nan 0.000 0.415 328 N N -1.096 117.780 118.700 0.293 0.000 2.392 328 N HA 0.007 4.727 4.740 -0.034 0.000 0.177 328 N C 1.424 177.003 175.510 0.116 0.000 1.066 328 N CA 0.404 53.635 53.050 0.301 0.000 0.895 328 N CB 0.303 39.091 38.487 0.501 0.000 0.988 328 N HN 0.302 nan 8.380 nan 0.000 0.457 329 C N -1.232 117.989 119.300 -0.131 0.000 2.406 329 C HA 0.204 4.644 4.460 -0.034 0.000 0.343 329 C C 1.848 176.299 174.990 -0.897 0.000 1.397 329 C CA -0.172 58.434 59.018 -0.686 0.000 2.069 329 C CB -0.868 26.229 27.740 -1.071 0.000 2.374 329 C HN 0.409 nan 8.230 nan 0.000 0.545 330 Y N 1.304 121.305 120.300 -0.498 0.000 2.475 330 Y HA 0.241 4.772 4.550 -0.032 0.000 0.289 330 Y C 2.130 178.017 175.900 -0.021 0.000 1.121 330 Y CA 1.288 59.292 58.100 -0.160 0.000 1.257 330 Y CB -0.300 38.181 38.460 0.036 0.000 1.026 330 Y HN 0.455 nan 8.280 nan 0.000 0.555 331 G N -0.307 108.574 108.800 0.135 0.000 2.160 331 G HA2 -0.289 3.651 3.960 -0.034 0.000 0.244 331 G HA3 -0.289 3.651 3.960 -0.034 0.000 0.244 331 G C -0.251 174.735 174.900 0.143 0.000 1.022 331 G CA -0.093 45.080 45.100 0.122 0.000 0.741 331 G HN 0.289 nan 8.290 nan 0.000 0.508 332 C N 0.751 120.163 119.300 0.188 0.000 2.624 332 C HA 0.320 4.759 4.460 -0.034 0.000 0.397 332 C C 1.850 176.934 174.990 0.157 0.000 1.331 332 C CA -0.143 58.972 59.018 0.162 0.000 1.716 332 C CB 0.242 28.079 27.740 0.162 0.000 2.452 332 C HN 0.629 nan 8.230 nan 0.000 0.586 333 E N 0.789 121.059 120.200 0.118 0.000 2.204 333 E HA -0.094 4.236 4.350 -0.034 0.000 0.194 333 E C 1.208 177.894 176.600 0.143 0.000 0.989 333 E CA 1.081 57.540 56.400 0.099 0.000 0.824 333 E CB 0.269 29.999 29.700 0.051 0.000 0.756 333 E HN 0.902 nan 8.360 nan 0.000 0.477 334 T N -2.417 112.254 114.554 0.195 0.000 2.907 334 T HA 0.445 4.775 4.350 -0.034 0.000 0.290 334 T C -1.102 173.805 174.700 0.344 0.000 1.066 334 T CA -0.907 61.372 62.100 0.300 0.000 1.012 334 T CB 2.168 71.271 68.868 0.392 0.000 1.184 334 T HN 0.065 nan 8.240 nan 0.000 0.522 335 H N -0.261 118.950 119.070 0.235 0.000 3.096 335 H HA 0.640 5.177 4.556 -0.031 0.000 0.335 335 H C -0.887 174.360 175.328 -0.136 0.000 0.990 335 H CA -0.179 55.923 56.048 0.090 0.000 1.393 335 H CB 1.184 31.022 29.762 0.127 0.000 1.742 335 H HN 1.069 nan 8.280 nan 0.000 0.501 336 A N 5.720 128.151 122.820 -0.649 0.000 2.290 336 A HA 0.550 4.850 4.320 -0.034 0.000 0.310 336 A C -0.913 176.317 177.584 -0.589 0.000 1.202 336 A CA -0.693 50.764 52.037 -0.967 0.000 0.837 336 A CB 0.434 18.701 19.000 -1.222 0.000 1.139 336 A HN 0.689 nan 8.150 nan 0.000 0.509 337 L N 3.316 124.307 121.223 -0.387 0.000 2.298 337 L HA 0.429 4.748 4.340 -0.034 0.000 0.284 337 L C -0.904 175.917 176.870 -0.082 0.000 1.013 337 L CA -0.144 54.633 54.840 -0.104 0.000 0.824 337 L CB 1.103 43.196 42.059 0.056 0.000 1.221 337 L HN 0.617 nan 8.230 nan 0.000 0.418 338 L N 5.687 126.873 121.223 -0.061 0.000 2.457 338 L HA 0.376 4.696 4.340 -0.034 0.000 0.252 338 L C -2.405 174.568 176.870 0.172 0.000 1.132 338 L CA -1.645 53.169 54.840 -0.044 0.000 0.938 338 L CB 1.143 42.990 42.059 -0.353 0.000 1.246 338 L HN 0.329 nan 8.230 nan 0.000 0.476 339 P HA 0.077 nan 4.420 nan 0.000 0.282 339 P C -0.828 176.669 177.300 0.328 0.000 1.262 339 P CA -0.145 63.129 63.100 0.290 0.000 0.773 339 P CB 0.467 32.267 31.700 0.167 0.000 0.879 340 Y N 2.181 122.604 120.300 0.206 0.000 2.735 340 Y HA 0.307 4.833 4.550 -0.040 0.000 0.354 340 Y C 0.257 176.232 175.900 0.125 0.000 1.288 340 Y CA 0.150 58.358 58.100 0.180 0.000 1.836 340 Y CB -0.431 38.188 38.460 0.263 0.000 1.920 340 Y HN 0.376 nan 8.280 nan 0.000 0.438 341 D N -0.535 119.973 120.400 0.179 0.000 2.688 341 D HA 0.093 4.713 4.640 -0.034 0.000 0.210 341 D C 0.555 176.926 176.300 0.118 0.000 1.333 341 D CA -0.248 53.852 54.000 0.167 0.000 0.920 341 D CB 1.071 42.006 40.800 0.226 0.000 1.554 341 D HN -0.010 nan 8.370 nan 0.000 0.579 342 Q N 2.092 121.905 119.800 0.021 0.000 2.124 342 Q HA -0.094 4.226 4.340 -0.034 0.000 0.202 342 Q C 0.925 176.950 176.000 0.042 0.000 0.977 342 Q CA 1.710 57.480 55.803 -0.056 0.000 0.850 342 Q CB -0.173 28.431 28.738 -0.224 0.000 0.901 342 Q HN 0.770 nan 8.270 nan 0.000 0.429 343 Y N -1.013 119.372 120.300 0.141 0.000 2.274 343 Y HA -0.125 4.406 4.550 -0.031 0.000 0.290 343 Y C 1.533 177.568 175.900 0.225 0.000 1.145 343 Y CA 0.601 58.812 58.100 0.184 0.000 1.203 343 Y CB 0.013 38.560 38.460 0.146 0.000 0.984 343 Y HN 0.093 nan 8.280 nan 0.000 0.533 344 M N 0.500 120.293 119.600 0.322 0.000 2.654 344 M HA -0.026 4.433 4.480 -0.034 0.000 0.217 344 M C 1.186 177.629 176.300 0.238 0.000 1.183 344 M CA 0.376 55.813 55.300 0.228 0.000 0.991 344 M CB -0.488 32.186 32.600 0.123 0.000 1.749 344 M HN 0.469 nan 8.290 nan 0.000 0.475 345 H N -1.427 117.722 119.070 0.131 0.000 2.521 345 H HA 0.054 4.590 4.556 -0.034 0.000 0.286 345 H C 1.601 176.992 175.328 0.104 0.000 1.034 345 H CA 0.739 56.848 56.048 0.101 0.000 1.278 345 H CB 0.114 29.911 29.762 0.057 0.000 1.386 345 H HN 0.176 nan 8.280 nan 0.000 0.567 346 R N -0.429 119.889 120.500 -0.304 0.000 2.432 346 R HA 0.066 4.386 4.340 -0.034 0.000 0.260 346 R C 0.629 176.914 176.300 -0.024 0.000 0.935 346 R CA -0.153 55.806 56.100 -0.234 0.000 1.080 346 R CB -0.263 29.797 30.300 -0.401 0.000 1.155 346 R HN 0.343 nan 8.270 nan 0.000 0.531 347 F N 1.880 121.796 119.950 -0.057 0.000 2.102 347 F HA -0.163 4.343 4.527 -0.034 0.000 0.298 347 F C 2.209 178.061 175.800 0.088 0.000 1.105 347 F CA 1.707 59.720 58.000 0.022 0.000 1.239 347 F CB -0.013 39.031 39.000 0.074 0.000 0.991 347 F HN 0.047 nan 8.300 nan 0.000 0.474 348 A N 0.246 123.171 122.820 0.175 0.000 1.902 348 A HA -0.085 4.215 4.320 -0.034 0.000 0.217 348 A C 2.383 179.961 177.584 -0.010 0.000 1.181 348 A CA 1.806 53.884 52.037 0.069 0.000 0.623 348 A CB -1.557 17.492 19.000 0.081 0.000 0.818 348 A HN 0.479 nan 8.150 nan 0.000 0.443 349 A N -1.622 121.187 122.820 -0.019 0.000 1.933 349 A HA -0.090 4.210 4.320 -0.034 0.000 0.218 349 A C 2.114 179.614 177.584 -0.139 0.000 1.175 349 A CA 1.626 53.627 52.037 -0.061 0.000 0.628 349 A CB -0.786 18.178 19.000 -0.060 0.000 0.814 349 A HN 0.728 nan 8.150 nan 0.000 0.444 350 Y N -0.712 119.395 120.300 -0.321 0.000 2.128 350 Y HA -0.213 4.317 4.550 -0.034 0.000 0.284 350 Y C 1.818 177.359 175.900 -0.600 0.000 1.154 350 Y CA 2.048 59.843 58.100 -0.509 0.000 1.149 350 Y CB -0.433 37.618 38.460 -0.683 0.000 0.976 350 Y HN 0.285 nan 8.280 nan 0.000 0.505 351 F N -0.003 119.724 119.950 -0.373 0.000 2.710 351 F HA -0.059 4.447 4.527 -0.034 0.000 0.298 351 F C 2.501 178.132 175.800 -0.281 0.000 1.137 351 F CA 0.815 58.568 58.000 -0.411 0.000 1.444 351 F CB -0.257 38.469 39.000 -0.456 0.000 1.111 351 F HN 0.122 nan 8.300 nan 0.000 0.580 352 Q N 0.488 120.236 119.800 -0.086 0.000 2.077 352 Q HA -0.310 4.010 4.340 -0.034 0.000 0.206 352 Q C 2.310 178.234 176.000 -0.127 0.000 0.989 352 Q CA 2.065 57.832 55.803 -0.060 0.000 0.853 352 Q CB -0.126 28.584 28.738 -0.047 0.000 0.907 352 Q HN 0.506 nan 8.270 nan 0.000 0.418 353 Q N -1.142 118.504 119.800 -0.257 0.000 2.020 353 Q HA -0.111 4.209 4.340 -0.034 0.000 0.198 353 Q C 1.985 177.784 176.000 -0.335 0.000 0.974 353 Q CA 1.367 56.989 55.803 -0.300 0.000 0.829 353 Q CB -0.331 28.173 28.738 -0.389 0.000 0.894 353 Q HN 0.481 nan 8.270 nan 0.000 0.433 354 G N 0.951 109.449 108.800 -0.505 0.000 2.469 354 G HA2 -0.317 3.623 3.960 -0.034 0.000 0.219 354 G HA3 -0.317 3.623 3.960 -0.034 0.000 0.219 354 G C 1.234 176.076 174.900 -0.097 0.000 1.150 354 G CA 1.165 46.010 45.100 -0.425 0.000 0.763 354 G HN 0.419 nan 8.290 nan 0.000 0.561 355 D N 0.083 120.495 120.400 0.021 0.000 2.106 355 D HA 0.023 4.643 4.640 -0.034 0.000 0.203 355 D C 2.760 179.080 176.300 0.034 0.000 0.977 355 D CA 0.665 54.707 54.000 0.070 0.000 0.844 355 D CB -0.130 40.724 40.800 0.091 0.000 1.002 355 D HN 0.282 nan 8.370 nan 0.000 0.461 356 M N 0.320 119.920 119.600 0.001 0.000 2.175 356 M HA -0.076 4.384 4.480 -0.034 0.000 0.264 356 M C 2.160 178.447 176.300 -0.023 0.000 1.063 356 M CA 1.064 56.363 55.300 -0.002 0.000 1.119 356 M CB -0.113 32.482 32.600 -0.008 0.000 1.377 356 M HN -0.005 nan 8.290 nan 0.000 0.415 357 E N -0.263 119.902 120.200 -0.059 0.000 2.274 357 E HA -0.095 4.235 4.350 -0.034 0.000 0.194 357 E C 1.787 178.361 176.600 -0.043 0.000 0.996 357 E CA 0.821 57.184 56.400 -0.062 0.000 0.840 357 E CB 0.289 29.929 29.700 -0.100 0.000 0.772 357 E HN 0.368 nan 8.360 nan 0.000 0.491 358 S N 0.769 116.448 115.700 -0.035 0.000 2.348 358 S HA -0.020 4.430 4.470 -0.034 0.000 0.219 358 S C 1.333 175.929 174.600 -0.006 0.000 1.033 358 S CA 0.883 59.067 58.200 -0.027 0.000 0.974 358 S CB 0.019 63.224 63.200 0.008 0.000 0.868 358 S HN 0.266 nan 8.310 nan 0.000 0.459 359 N N 0.545 119.275 118.700 0.049 0.000 2.184 359 N HA 0.175 4.894 4.740 -0.034 0.000 0.206 359 N C 0.473 176.001 175.510 0.029 0.000 1.151 359 N CA 0.035 53.151 53.050 0.110 0.000 0.878 359 N CB 0.414 39.081 38.487 0.300 0.000 1.014 359 N HN 0.294 nan 8.380 nan 0.000 0.512 360 G N 1.292 110.097 108.800 0.009 0.000 3.008 360 G HA2 0.120 4.060 3.960 -0.034 0.000 0.272 360 G HA3 0.120 4.060 3.960 -0.034 0.000 0.272 360 G C 0.161 175.075 174.900 0.022 0.000 0.764 360 G CA 0.107 45.199 45.100 -0.014 0.000 2.029 360 G HN -0.125 nan 8.290 nan 0.000 0.587 361 K N 0.462 120.878 120.400 0.027 0.000 2.482 361 K HA 0.320 4.619 4.320 -0.034 0.000 0.257 361 K C -0.489 176.196 176.600 0.142 0.000 0.969 361 K CA -0.958 55.396 56.287 0.112 0.000 0.842 361 K CB 1.983 34.537 32.500 0.090 0.000 1.359 361 K HN 0.450 nan 8.250 nan 0.000 0.441 362 Y N -1.365 118.911 120.300 -0.040 0.000 2.666 362 Y HA 0.418 4.947 4.550 -0.033 0.000 0.260 362 Y C -0.201 175.671 175.900 -0.046 0.000 1.089 362 Y CA -0.574 57.478 58.100 -0.081 0.000 1.246 362 Y CB 0.845 39.254 38.460 -0.084 0.000 1.353 362 Y HN 0.156 nan 8.280 nan 0.000 0.558 363 I N 3.307 123.679 120.570 -0.330 0.000 2.378 363 I HA 0.283 4.432 4.170 -0.034 0.000 0.291 363 I C 0.582 176.672 176.117 -0.045 0.000 0.992 363 I CA -0.637 60.487 61.300 -0.293 0.000 1.154 363 I CB 1.533 39.331 38.000 -0.335 0.000 1.315 363 I HN 0.329 nan 8.210 nan 0.000 0.448 364 T N 2.015 116.559 114.554 -0.017 0.000 2.824 364 T HA 0.263 4.592 4.350 -0.034 0.000 0.277 364 T C 1.122 175.875 174.700 0.087 0.000 0.975 364 T CA -0.551 61.592 62.100 0.071 0.000 0.966 364 T CB 1.479 70.379 68.868 0.054 0.000 1.054 364 T HN 0.651 nan 8.240 nan 0.000 0.533 365 K N 0.074 120.508 120.400 0.057 0.000 2.211 365 K HA -0.127 4.173 4.320 -0.034 0.000 0.204 365 K C 2.288 178.791 176.600 -0.162 0.000 1.047 365 K CA 1.582 57.752 56.287 -0.195 0.000 0.935 365 K CB -0.457 31.833 32.500 -0.350 0.000 0.728 365 K HN 0.703 nan 8.250 nan 0.000 0.452 366 S N -1.381 114.275 115.700 -0.073 0.000 2.489 366 S HA 0.075 4.525 4.470 -0.034 0.000 0.228 366 S C 1.405 175.981 174.600 -0.040 0.000 0.995 366 S CA 0.701 58.867 58.200 -0.057 0.000 0.934 366 S CB 0.164 63.344 63.200 -0.034 0.000 0.771 366 S HN 0.540 nan 8.310 nan 0.000 0.522 367 G N 0.554 109.336 108.800 -0.029 0.000 2.175 367 G HA2 -0.080 3.860 3.960 -0.034 0.000 0.244 367 G HA3 -0.080 3.860 3.960 -0.034 0.000 0.244 367 G C 0.250 175.114 174.900 -0.060 0.000 0.982 367 G CA -0.030 45.047 45.100 -0.038 0.000 0.641 367 G HN 1.274 nan 8.290 nan 0.000 0.527 368 A N 0.163 122.954 122.820 -0.048 0.000 2.351 368 A HA 0.752 5.051 4.320 -0.034 0.000 0.257 368 A C 0.739 178.270 177.584 -0.088 0.000 1.087 368 A CA -0.041 51.965 52.037 -0.051 0.000 0.798 368 A CB 0.301 19.287 19.000 -0.023 0.000 1.033 368 A HN 0.538 nan 8.150 nan 0.000 0.488 369 R N 0.481 120.927 120.500 -0.089 0.000 2.389 369 R HA 0.338 4.658 4.340 -0.034 0.000 0.295 369 R C 0.196 176.444 176.300 -0.088 0.000 1.075 369 R CA -0.320 55.717 56.100 -0.106 0.000 1.005 369 R CB 0.507 30.797 30.300 -0.016 0.000 0.987 369 R HN 0.661 nan 8.270 nan 0.000 0.452 370 V N 0.040 119.866 119.914 -0.146 0.000 2.901 370 V HA 0.008 4.108 4.120 -0.034 0.000 0.307 370 V C 0.373 176.322 176.094 -0.242 0.000 1.084 370 V CA -0.165 61.942 62.300 -0.321 0.000 1.184 370 V CB 0.805 32.239 31.823 -0.647 0.000 0.941 370 V HN 0.933 nan 8.190 nan 0.000 0.493 371 D N 1.458 121.728 120.400 -0.217 0.000 2.670 371 D HA 0.251 4.871 4.640 -0.034 0.000 0.255 371 D C -0.034 176.272 176.300 0.011 0.000 1.286 371 D CA 0.049 54.014 54.000 -0.058 0.000 0.830 371 D CB -0.517 40.302 40.800 0.031 0.000 1.065 371 D HN 1.049 nan 8.370 nan 0.000 0.486 372 H N -3.613 115.446 119.070 -0.017 0.000 2.990 372 H HA 0.535 5.070 4.556 -0.034 0.000 0.336 372 H C -0.640 174.621 175.328 -0.111 0.000 1.306 372 H CA -1.051 54.980 56.048 -0.027 0.000 1.118 372 H CB 0.461 30.204 29.762 -0.031 0.000 1.856 372 H HN -0.295 nan 8.280 nan 0.000 0.538 373 Q N 0.730 120.569 119.800 0.064 0.000 2.373 373 Q HA 0.286 4.606 4.340 -0.034 0.000 0.255 373 Q C 0.260 175.997 176.000 -0.440 0.000 0.980 373 Q CA 0.627 56.358 55.803 -0.119 0.000 0.882 373 Q CB 1.604 30.327 28.738 -0.025 0.000 1.249 373 Q HN 0.987 nan 8.270 nan 0.000 0.438 374 T N -2.313 111.823 114.554 -0.697 0.000 2.628 374 T HA 0.534 4.864 4.350 -0.034 0.000 0.223 374 T C 0.602 174.618 174.700 -1.140 0.000 0.959 374 T CA -0.235 60.965 62.100 -1.499 0.000 1.113 374 T CB -0.443 67.907 68.868 -0.863 0.000 2.140 374 T HN 0.578 nan 8.240 nan 0.000 0.516 375 G N 3.135 111.524 108.800 -0.686 0.000 2.391 375 G HA2 0.462 4.402 3.960 -0.034 0.000 0.234 375 G HA3 0.462 4.402 3.960 -0.034 0.000 0.234 375 G C -2.253 172.630 174.900 -0.028 0.000 1.284 375 G CA -0.691 44.328 45.100 -0.135 0.000 0.873 375 G HN 0.674 nan 8.290 nan 0.000 0.549 376 P HA 0.337 nan 4.420 nan 0.000 0.278 376 P C -0.177 177.198 177.300 0.125 0.000 1.258 376 P CA -0.701 62.480 63.100 0.135 0.000 0.811 376 P CB 1.410 33.246 31.700 0.226 0.000 1.063 377 I N 0.796 121.446 120.570 0.135 0.000 2.436 377 I HA 0.094 4.244 4.170 -0.034 0.000 0.289 377 I C 0.340 176.619 176.117 0.271 0.000 1.083 377 I CA -0.368 61.017 61.300 0.141 0.000 1.372 377 I CB 0.637 38.684 38.000 0.079 0.000 1.408 377 I HN -0.023 nan 8.210 nan 0.000 0.516 378 V N 7.684 127.736 119.914 0.231 0.000 2.481 378 V HA 0.478 4.578 4.120 -0.034 0.000 0.286 378 V C -0.282 175.989 176.094 0.296 0.000 1.042 378 V CA -0.246 62.202 62.300 0.248 0.000 0.928 378 V CB 1.239 33.152 31.823 0.149 0.000 0.986 378 V HN 0.823 nan 8.190 nan 0.000 0.462 379 W N 2.749 124.044 121.300 -0.009 0.000 2.923 379 W HA 0.826 5.463 4.660 -0.039 0.000 0.373 379 W C -0.287 176.179 176.519 -0.088 0.000 1.205 379 W CA -0.576 56.726 57.345 -0.072 0.000 1.180 379 W CB 1.185 30.568 29.460 -0.128 0.000 1.477 379 W HN 1.074 nan 8.180 nan 0.000 0.581 380 G N 0.710 109.468 108.800 -0.071 0.000 2.353 380 G HA2 0.343 4.283 3.960 -0.034 0.000 0.308 380 G HA3 0.343 4.283 3.960 -0.034 0.000 0.308 380 G C -1.979 172.939 174.900 0.030 0.000 1.418 380 G CA -0.903 44.027 45.100 -0.283 0.000 0.966 380 G HN 0.553 nan 8.290 nan 0.000 0.638 381 E N -0.262 120.051 120.200 0.189 0.000 2.393 381 E HA 0.571 4.901 4.350 -0.034 0.000 0.273 381 E C -2.639 174.082 176.600 0.202 0.000 0.918 381 E CA -1.475 55.080 56.400 0.258 0.000 0.773 381 E CB 2.570 32.510 29.700 0.400 0.000 1.275 381 E HN 0.307 nan 8.360 nan 0.000 0.451 382 P HA 0.124 nan 4.420 nan 0.000 0.269 382 P C 0.009 177.205 177.300 -0.173 0.000 1.209 382 P CA -0.106 63.002 63.100 0.014 0.000 0.776 382 P CB 0.439 32.161 31.700 0.036 0.000 0.876 383 G N 0.379 108.879 108.800 -0.500 0.000 2.476 383 G HA2 0.333 4.273 3.960 -0.034 0.000 0.269 383 G HA3 0.333 4.273 3.960 -0.034 0.000 0.269 383 G C 0.931 175.396 174.900 -0.726 0.000 1.195 383 G CA -0.293 44.144 45.100 -1.106 0.000 0.843 383 G HN 0.527 nan 8.290 nan 0.000 0.545 384 T N -0.968 113.313 114.554 -0.454 0.000 3.129 384 T HA -0.039 4.291 4.350 -0.034 0.000 0.251 384 T C 1.708 176.232 174.700 -0.292 0.000 1.117 384 T CA 0.434 62.301 62.100 -0.387 0.000 1.034 384 T CB -0.154 68.673 68.868 -0.069 0.000 0.968 384 T HN 0.385 nan 8.240 nan 0.000 0.526 385 N N 2.361 120.912 118.700 -0.249 0.000 2.094 385 N HA -0.035 4.685 4.740 -0.034 0.000 0.191 385 N C 2.135 177.468 175.510 -0.296 0.000 1.023 385 N CA 1.633 54.575 53.050 -0.180 0.000 0.857 385 N CB -0.947 37.467 38.487 -0.122 0.000 1.013 385 N HN 0.581 nan 8.380 nan 0.000 0.426 386 G N 0.526 109.007 108.800 -0.533 0.000 2.462 386 G HA2 -0.295 3.645 3.960 -0.034 0.000 0.220 386 G HA3 -0.295 3.645 3.960 -0.034 0.000 0.220 386 G C 1.272 175.356 174.900 -1.359 0.000 1.121 386 G CA 0.596 45.039 45.100 -1.096 0.000 0.758 386 G HN 0.400 nan 8.290 nan 0.000 0.559 387 Q N -0.489 118.484 119.800 -1.380 0.000 2.291 387 Q HA -0.071 4.248 4.340 -0.034 0.000 0.206 387 Q C 1.624 177.270 176.000 -0.590 0.000 0.976 387 Q CA 0.915 56.100 55.803 -1.030 0.000 0.875 387 Q CB -0.084 28.257 28.738 -0.661 0.000 0.927 387 Q HN 0.648 nan 8.270 nan 0.000 0.450 388 H N -1.845 117.010 119.070 -0.357 0.000 2.551 388 H HA 0.376 4.917 4.556 -0.025 0.000 0.271 388 H C 0.646 175.897 175.328 -0.128 0.000 0.984 388 H CA 0.462 56.400 56.048 -0.184 0.000 1.164 388 H CB 0.803 30.474 29.762 -0.153 0.000 1.437 388 H HN 0.255 nan 8.280 nan 0.000 0.550 389 A N 0.707 123.463 122.820 -0.107 0.000 2.144 389 A HA 0.152 4.452 4.320 -0.034 0.000 0.191 389 A C 0.954 178.578 177.584 0.067 0.000 1.705 389 A CA -0.143 51.886 52.037 -0.012 0.000 1.653 389 A CB -0.877 18.127 19.000 0.008 0.000 1.624 389 A HN 0.115 nan 8.150 nan 0.000 0.691 390 F N -0.791 119.313 119.950 0.256 0.000 2.604 390 F HA 0.110 4.626 4.527 -0.018 0.000 0.298 390 F C 1.642 177.686 175.800 0.406 0.000 1.131 390 F CA 0.606 58.794 58.000 0.313 0.000 1.457 390 F CB -0.807 38.420 39.000 0.378 0.000 1.095 390 F HN 0.278 nan 8.300 nan 0.000 0.574 391 Y N 1.397 121.665 120.300 -0.053 0.000 2.403 391 Y HA -0.197 4.333 4.550 -0.033 0.000 0.291 391 Y C 2.634 178.686 175.900 0.254 0.000 1.143 391 Y CA 1.180 59.355 58.100 0.125 0.000 1.257 391 Y CB -1.171 37.325 38.460 0.059 0.000 0.984 391 Y HN 0.265 nan 8.280 nan 0.000 0.550 392 Q N 0.674 120.676 119.800 0.336 0.000 2.077 392 Q HA -0.223 4.097 4.340 -0.034 0.000 0.206 392 Q C 2.219 178.397 176.000 0.295 0.000 0.989 392 Q CA 2.017 57.992 55.803 0.287 0.000 0.853 392 Q CB -0.793 28.063 28.738 0.197 0.000 0.907 392 Q HN 0.616 nan 8.270 nan 0.000 0.418 393 L N -0.750 120.639 121.223 0.277 0.000 2.109 393 L HA -0.011 4.309 4.340 -0.034 0.000 0.207 393 L C 2.133 179.129 176.870 0.210 0.000 1.086 393 L CA 0.845 55.819 54.840 0.224 0.000 0.760 393 L CB -0.137 42.041 42.059 0.198 0.000 0.910 393 L HN 0.334 nan 8.230 nan 0.000 0.437 394 I N -0.866 119.840 120.570 0.226 0.000 2.226 394 I HA -0.326 3.824 4.170 -0.034 0.000 0.245 394 I C 2.392 178.524 176.117 0.024 0.000 1.100 394 I CA 1.137 62.489 61.300 0.085 0.000 1.374 394 I CB -0.653 37.318 38.000 -0.048 0.000 1.057 394 I HN 0.359 nan 8.210 nan 0.000 0.413 395 H N -0.080 119.083 119.070 0.155 0.000 2.395 395 H HA -0.022 4.528 4.556 -0.010 0.000 0.299 395 H C 1.489 176.985 175.328 0.280 0.000 1.070 395 H CA 1.256 57.423 56.048 0.199 0.000 1.356 395 H CB 0.295 30.172 29.762 0.192 0.000 1.401 395 H HN 0.423 nan 8.280 nan 0.000 0.524 396 Q N -0.111 119.901 119.800 0.354 0.000 2.093 396 Q HA 0.221 4.541 4.340 -0.034 0.000 0.217 396 Q C 0.554 176.632 176.000 0.129 0.000 0.785 396 Q CA -0.327 55.611 55.803 0.226 0.000 1.038 396 Q CB 1.428 30.291 28.738 0.209 0.000 1.190 396 Q HN 0.273 nan 8.270 nan 0.000 0.468 397 G N -0.560 108.318 108.800 0.130 0.000 2.543 397 G HA2 0.202 4.142 3.960 -0.034 0.000 0.267 397 G HA3 0.202 4.142 3.960 -0.034 0.000 0.267 397 G C 0.516 175.456 174.900 0.067 0.000 1.406 397 G CA 0.218 45.372 45.100 0.090 0.000 1.048 397 G HN 0.211 nan 8.290 nan 0.000 0.548 398 T N -2.593 111.993 114.554 0.052 0.000 3.174 398 T HA 0.414 4.744 4.350 -0.034 0.000 0.269 398 T C 0.245 174.972 174.700 0.044 0.000 1.017 398 T CA -0.232 61.893 62.100 0.042 0.000 0.899 398 T CB 0.154 69.040 68.868 0.031 0.000 1.077 398 T HN 0.180 nan 8.240 nan 0.000 0.552 399 K N 1.393 121.823 120.400 0.050 0.000 2.259 399 K HA 0.595 4.895 4.320 -0.034 0.000 0.252 399 K C -0.813 175.814 176.600 0.045 0.000 0.936 399 K CA -0.634 55.682 56.287 0.049 0.000 0.810 399 K CB 2.087 34.616 32.500 0.048 0.000 1.143 399 K HN 0.206 nan 8.250 nan 0.000 0.427 400 M N 4.658 124.280 119.600 0.036 0.000 2.108 400 M HA 0.408 4.867 4.480 -0.034 0.000 0.354 400 M C -1.245 175.046 176.300 -0.014 0.000 1.229 400 M CA -0.238 55.056 55.300 -0.011 0.000 1.081 400 M CB 0.316 32.900 32.600 -0.026 0.000 1.606 400 M HN 0.551 nan 8.290 nan 0.000 0.467 401 I N 7.785 128.329 120.570 -0.044 0.000 2.521 401 I HA 0.354 4.504 4.170 -0.034 0.000 0.277 401 I C -2.279 173.758 176.117 -0.134 0.000 1.054 401 I CA -1.954 59.341 61.300 -0.007 0.000 1.117 401 I CB 1.434 39.505 38.000 0.118 0.000 1.217 401 I HN 0.468 nan 8.210 nan 0.000 0.469 402 P HA 0.074 nan 4.420 nan 0.000 0.264 402 P C -0.885 176.245 177.300 -0.284 0.000 1.193 402 P CA -0.053 62.885 63.100 -0.270 0.000 0.763 402 P CB 0.414 32.020 31.700 -0.156 0.000 0.810 403 C N 3.054 122.235 119.300 -0.199 0.000 2.498 403 C HA 0.375 4.815 4.460 -0.034 0.000 0.316 403 C C -0.381 174.605 174.990 -0.007 0.000 1.209 403 C CA -0.425 58.471 59.018 -0.203 0.000 1.518 403 C CB 1.346 29.055 27.740 -0.052 0.000 2.147 403 C HN 0.496 nan 8.230 nan 0.000 0.483 404 D N 1.980 122.354 120.400 -0.043 0.000 2.329 404 D HA 0.431 5.051 4.640 -0.034 0.000 0.232 404 D C -0.684 175.750 176.300 0.223 0.000 1.088 404 D CA 0.012 54.145 54.000 0.221 0.000 0.835 404 D CB 0.621 41.641 40.800 0.367 0.000 1.078 404 D HN 0.261 nan 8.370 nan 0.000 0.495 405 F N 2.147 122.171 119.950 0.124 0.000 2.411 405 F HA 0.387 4.890 4.527 -0.041 0.000 0.350 405 F C 0.050 176.134 175.800 0.473 0.000 1.114 405 F CA -0.615 57.489 58.000 0.173 0.000 1.135 405 F CB 0.733 39.537 39.000 -0.326 0.000 1.120 405 F HN 0.058 nan 8.300 nan 0.000 0.495 406 L N 5.350 126.985 121.223 0.687 0.000 2.381 406 L HA 0.696 5.016 4.340 -0.034 0.000 0.268 406 L C -0.796 176.245 176.870 0.285 0.000 0.997 406 L CA -0.425 54.745 54.840 0.549 0.000 0.818 406 L CB 2.282 44.625 42.059 0.473 0.000 1.310 406 L HN 0.555 nan 8.230 nan 0.000 0.416 407 I N 3.116 123.494 120.570 -0.321 0.000 2.787 407 I HA 0.480 4.629 4.170 -0.034 0.000 0.294 407 I C -2.730 172.653 176.117 -1.225 0.000 1.365 407 I CA -1.687 59.225 61.300 -0.647 0.000 1.029 407 I CB 3.437 40.821 38.000 -1.027 0.000 1.313 407 I HN 0.396 nan 8.210 nan 0.000 0.431 408 P HA 0.155 nan 4.420 nan 0.000 0.284 408 P C 0.483 177.678 177.300 -0.175 0.000 1.253 408 P CA -0.183 62.615 63.100 -0.504 0.000 0.800 408 P CB 1.941 33.664 31.700 0.039 0.000 0.961 409 V N 2.462 122.292 119.914 -0.140 0.000 2.358 409 V HA -0.174 3.926 4.120 -0.034 0.000 0.246 409 V C 1.288 177.468 176.094 0.143 0.000 1.047 409 V CA 1.798 64.089 62.300 -0.015 0.000 1.035 409 V CB -0.937 30.861 31.823 -0.042 0.000 0.658 409 V HN 0.588 nan 8.190 nan 0.000 0.452 410 Q N -0.016 119.813 119.800 0.049 0.000 2.271 410 Q HA 0.388 4.708 4.340 -0.034 0.000 0.258 410 Q C -0.056 175.829 176.000 -0.191 0.000 0.936 410 Q CA -0.107 55.671 55.803 -0.042 0.000 0.909 410 Q CB 1.792 30.522 28.738 -0.014 0.000 1.253 410 Q HN 0.358 nan 8.270 nan 0.000 0.440 411 T N 0.937 115.191 114.554 -0.501 0.000 2.913 411 T HA 0.050 4.380 4.350 -0.034 0.000 0.287 411 T C 1.016 175.583 174.700 -0.221 0.000 1.008 411 T CA -0.436 61.370 62.100 -0.490 0.000 1.067 411 T CB 0.872 69.267 68.868 -0.788 0.000 0.996 411 T HN 0.510 nan 8.240 nan 0.000 0.513 412 Q N 1.514 121.230 119.800 -0.139 0.000 2.369 412 Q HA -0.006 4.314 4.340 -0.034 0.000 0.206 412 Q C -0.016 175.653 176.000 -0.551 0.000 0.963 412 Q CA 1.117 56.749 55.803 -0.286 0.000 0.894 412 Q CB 0.059 28.670 28.738 -0.211 0.000 0.965 412 Q HN 0.648 nan 8.270 nan 0.000 0.475 413 H N 0.175 119.209 119.070 -0.059 0.000 2.488 413 H HA 0.202 4.738 4.556 -0.034 0.000 0.237 413 H C -2.146 173.130 175.328 -0.086 0.000 1.395 413 H CA -1.697 54.310 56.048 -0.068 0.000 1.491 413 H CB 1.133 30.854 29.762 -0.069 0.000 1.567 413 H HN 0.015 nan 8.280 nan 0.000 0.508 414 P HA 0.076 nan 4.420 nan 0.000 0.225 414 P C 0.846 178.158 177.300 0.020 0.000 1.768 414 P CA -0.233 62.865 63.100 -0.004 0.000 0.943 414 P CB -0.852 30.834 31.700 -0.024 0.000 1.936 415 I N -3.030 117.547 120.570 0.012 0.000 2.993 415 I HA 0.155 4.304 4.170 -0.034 0.000 0.286 415 I C 0.716 176.861 176.117 0.047 0.000 1.215 415 I CA -0.586 60.708 61.300 -0.009 0.000 1.393 415 I CB -0.035 37.897 38.000 -0.113 0.000 1.371 415 I HN 0.010 nan 8.210 nan 0.000 0.602 416 R N 2.432 122.961 120.500 0.048 0.000 3.322 416 R HA -0.216 4.103 4.340 -0.034 0.000 0.253 416 R C -0.019 176.322 176.300 0.069 0.000 0.987 416 R CA 1.001 57.146 56.100 0.076 0.000 0.666 416 R CB -1.999 28.386 30.300 0.140 0.000 1.072 416 R HN 0.888 nan 8.270 nan 0.000 0.447 417 K N -1.385 119.043 120.400 0.047 0.000 3.035 417 K HA -0.280 4.020 4.320 -0.034 0.000 0.262 417 K C 0.847 177.479 176.600 0.053 0.000 1.024 417 K CA 1.024 57.334 56.287 0.039 0.000 0.748 417 K CB -1.631 30.886 32.500 0.029 0.000 1.247 417 K HN 0.931 nan 8.250 nan 0.000 0.482 418 G N -0.256 108.589 108.800 0.074 0.000 2.143 418 G HA2 -0.332 3.608 3.960 -0.034 0.000 0.249 418 G HA3 -0.332 3.608 3.960 -0.034 0.000 0.249 418 G C 0.586 175.563 174.900 0.128 0.000 0.981 418 G CA 0.309 45.470 45.100 0.102 0.000 0.665 418 G HN 0.284 nan 8.290 nan 0.000 0.528 419 L N 0.278 121.578 121.223 0.128 0.000 2.017 419 L HA 0.048 4.368 4.340 -0.034 0.000 0.208 419 L C 2.511 179.438 176.870 0.095 0.000 1.073 419 L CA 2.914 57.809 54.840 0.092 0.000 0.745 419 L CB -0.608 41.494 42.059 0.071 0.000 0.894 419 L HN 0.474 nan 8.230 nan 0.000 0.432 420 H N -1.959 117.144 119.070 0.054 0.000 2.352 420 H HA -0.204 4.334 4.556 -0.030 0.000 0.299 420 H C 2.144 177.534 175.328 0.103 0.000 1.097 420 H CA 1.918 58.004 56.048 0.062 0.000 1.311 420 H CB -0.041 29.754 29.762 0.054 0.000 1.377 420 H HN 0.511 nan 8.280 nan 0.000 0.504 421 H N 1.093 120.246 119.070 0.139 0.000 2.389 421 H HA -0.052 4.485 4.556 -0.032 0.000 0.299 421 H C 2.415 177.769 175.328 0.044 0.000 1.081 421 H CA 1.516 57.610 56.048 0.077 0.000 1.345 421 H CB 0.125 29.918 29.762 0.051 0.000 1.393 421 H HN 0.173 nan 8.280 nan 0.000 0.520 422 K N 0.206 120.635 120.400 0.048 0.000 2.044 422 K HA -0.145 4.154 4.320 -0.034 0.000 0.210 422 K C 2.033 178.609 176.600 -0.040 0.000 1.049 422 K CA 1.984 58.259 56.287 -0.020 0.000 0.927 422 K CB -0.220 32.285 32.500 0.009 0.000 0.713 422 K HN 0.317 nan 8.250 nan 0.000 0.443 423 I N 0.905 121.465 120.570 -0.017 0.000 2.252 423 I HA -0.268 3.882 4.170 -0.034 0.000 0.245 423 I C 2.383 178.509 176.117 0.015 0.000 1.102 423 I CA 0.565 61.856 61.300 -0.015 0.000 1.385 423 I CB -0.241 37.734 38.000 -0.042 0.000 1.064 423 I HN 0.218 nan 8.210 nan 0.000 0.414 424 L N 0.756 121.990 121.223 0.019 0.000 2.012 424 L HA -0.215 4.104 4.340 -0.034 0.000 0.210 424 L C 2.351 179.254 176.870 0.054 0.000 1.073 424 L CA 1.892 56.781 54.840 0.082 0.000 0.748 424 L CB -0.460 41.640 42.059 0.069 0.000 0.891 424 L HN 0.121 nan 8.230 nan 0.000 0.431 425 L N -0.787 120.346 121.223 -0.149 0.000 2.012 425 L HA -0.222 4.097 4.340 -0.034 0.000 0.210 425 L C 2.677 179.541 176.870 -0.009 0.000 1.073 425 L CA 1.347 56.091 54.840 -0.159 0.000 0.748 425 L CB -0.906 40.996 42.059 -0.261 0.000 0.891 425 L HN 0.395 nan 8.230 nan 0.000 0.431 426 A N -0.166 122.645 122.820 -0.016 0.000 1.933 426 A HA -0.221 4.079 4.320 -0.034 0.000 0.218 426 A C 2.107 179.705 177.584 0.024 0.000 1.175 426 A CA 1.886 53.920 52.037 -0.005 0.000 0.628 426 A CB -0.617 18.373 19.000 -0.017 0.000 0.814 426 A HN 0.478 nan 8.150 nan 0.000 0.444 427 N N -1.225 117.524 118.700 0.081 0.000 2.142 427 N HA -0.142 4.578 4.740 -0.034 0.000 0.186 427 N C 1.618 177.196 175.510 0.114 0.000 1.023 427 N CA 1.563 54.699 53.050 0.142 0.000 0.852 427 N CB -0.409 38.235 38.487 0.260 0.000 0.998 427 N HN 0.551 nan 8.380 nan 0.000 0.424 428 F N 2.225 122.073 119.950 -0.170 0.000 2.091 428 F HA -0.188 4.319 4.527 -0.035 0.000 0.299 428 F C 2.156 177.749 175.800 -0.346 0.000 1.103 428 F CA 1.372 59.046 58.000 -0.544 0.000 1.228 428 F CB -0.325 38.354 39.000 -0.536 0.000 0.984 428 F HN -0.067 nan 8.300 nan 0.000 0.477 429 L N -0.201 120.990 121.223 -0.055 0.000 2.072 429 L HA -0.120 4.200 4.340 -0.034 0.000 0.205 429 L C 2.798 179.528 176.870 -0.234 0.000 1.079 429 L CA 1.112 55.860 54.840 -0.154 0.000 0.752 429 L CB -1.163 40.875 42.059 -0.035 0.000 0.906 429 L HN 0.232 nan 8.230 nan 0.000 0.436 430 A N -0.985 121.745 122.820 -0.149 0.000 1.969 430 A HA -0.166 4.134 4.320 -0.034 0.000 0.218 430 A C 2.282 179.777 177.584 -0.149 0.000 1.169 430 A CA 1.047 53.006 52.037 -0.131 0.000 0.635 430 A CB -0.275 18.679 19.000 -0.076 0.000 0.810 430 A HN 0.365 nan 8.150 nan 0.000 0.445 431 Q N -0.291 119.419 119.800 -0.149 0.000 2.046 431 Q HA -0.136 4.184 4.340 -0.034 0.000 0.200 431 Q C 2.446 178.254 176.000 -0.320 0.000 0.975 431 Q CA 2.236 57.990 55.803 -0.082 0.000 0.836 431 Q CB -0.874 27.985 28.738 0.202 0.000 0.896 431 Q HN 0.867 nan 8.270 nan 0.000 0.428 432 T N -1.601 112.552 114.554 -0.668 0.000 2.867 432 T HA -0.131 4.199 4.350 -0.034 0.000 0.268 432 T C 1.706 176.169 174.700 -0.395 0.000 1.057 432 T CA 1.332 63.013 62.100 -0.699 0.000 1.136 432 T CB -0.093 68.247 68.868 -0.881 0.000 0.874 432 T HN 0.322 nan 8.240 nan 0.000 0.466 433 E N 1.467 121.470 120.200 -0.328 0.000 2.077 433 E HA -0.098 4.232 4.350 -0.034 0.000 0.193 433 E C 2.422 178.912 176.600 -0.182 0.000 0.989 433 E CA 1.096 57.345 56.400 -0.253 0.000 0.800 433 E CB -0.428 29.140 29.700 -0.219 0.000 0.746 433 E HN 0.662 nan 8.360 nan 0.000 0.452 434 A N 0.782 123.520 122.820 -0.137 0.000 1.929 434 A HA -0.079 4.221 4.320 -0.034 0.000 0.216 434 A C 2.172 179.756 177.584 -0.001 0.000 1.176 434 A CA 0.736 52.734 52.037 -0.065 0.000 0.628 434 A CB -0.515 18.453 19.000 -0.053 0.000 0.816 434 A HN 0.282 nan 8.150 nan 0.000 0.444 435 L N -1.132 120.061 121.223 -0.050 0.000 2.083 435 L HA -0.217 4.103 4.340 -0.034 0.000 0.209 435 L C 2.797 179.618 176.870 -0.082 0.000 1.083 435 L CA 1.913 56.682 54.840 -0.119 0.000 0.752 435 L CB -0.402 41.502 42.059 -0.258 0.000 0.899 435 L HN 0.638 nan 8.230 nan 0.000 0.433 436 M N -0.280 119.254 119.600 -0.111 0.000 2.077 436 M HA -0.210 4.250 4.480 -0.034 0.000 0.261 436 M C 2.187 178.461 176.300 -0.043 0.000 1.070 436 M CA 1.882 57.133 55.300 -0.082 0.000 1.125 436 M CB 0.013 32.521 32.600 -0.153 0.000 1.339 436 M HN -0.042 nan 8.290 nan 0.000 0.409 437 K N 0.239 120.603 120.400 -0.060 0.000 2.186 437 K HA 0.192 4.492 4.320 -0.034 0.000 0.202 437 K C 1.094 177.704 176.600 0.018 0.000 1.052 437 K CA 0.528 56.795 56.287 -0.034 0.000 0.965 437 K CB -0.117 32.343 32.500 -0.066 0.000 0.746 437 K HN 0.666 nan 8.250 nan 0.000 0.457 438 G N 2.025 110.849 108.800 0.040 0.000 2.601 438 G HA2 -0.325 3.614 3.960 -0.034 0.000 0.252 438 G HA3 -0.325 3.614 3.960 -0.034 0.000 0.252 438 G C -0.685 174.272 174.900 0.094 0.000 1.294 438 G CA -0.096 45.074 45.100 0.117 0.000 0.912 438 G HN 0.250 nan 8.290 nan 0.000 0.574 439 K N -0.524 119.990 120.400 0.191 0.000 2.507 439 K HA 0.596 4.896 4.320 -0.034 0.000 0.251 439 K C -0.093 176.585 176.600 0.130 0.000 0.943 439 K CA -0.836 55.544 56.287 0.155 0.000 0.794 439 K CB 1.033 33.673 32.500 0.233 0.000 1.188 439 K HN 0.535 nan 8.250 nan 0.000 0.428 440 L N 5.425 126.692 121.223 0.073 0.000 2.418 440 L HA 0.279 4.599 4.340 -0.034 0.000 0.265 440 L C -1.559 175.334 176.870 0.039 0.000 1.143 440 L CA -1.983 52.886 54.840 0.048 0.000 0.809 440 L CB 0.693 42.771 42.059 0.032 0.000 1.124 440 L HN 0.559 nan 8.230 nan 0.000 0.456 441 P HA -0.226 nan 4.420 nan 0.000 0.216 441 P C 1.102 178.411 177.300 0.015 0.000 1.154 441 P CA 1.263 64.370 63.100 0.012 0.000 0.865 441 P CB 0.025 31.727 31.700 0.002 0.000 0.789 442 E N 0.332 120.541 120.200 0.015 0.000 2.204 442 E HA -0.198 4.132 4.350 -0.034 0.000 0.194 442 E C 1.605 178.214 176.600 0.015 0.000 0.989 442 E CA 1.275 57.682 56.400 0.012 0.000 0.824 442 E CB -0.827 28.879 29.700 0.010 0.000 0.756 442 E HN 0.386 nan 8.360 nan 0.000 0.477 443 E N 1.260 121.472 120.200 0.021 0.000 2.051 443 E HA 0.009 4.339 4.350 -0.034 0.000 0.189 443 E C 2.204 178.821 176.600 0.029 0.000 0.979 443 E CA 0.963 57.376 56.400 0.022 0.000 0.803 443 E CB -0.143 29.573 29.700 0.026 0.000 0.761 443 E HN 0.353 nan 8.360 nan 0.000 0.451 444 A N 2.062 124.906 122.820 0.040 0.000 1.933 444 A HA -0.253 4.047 4.320 -0.034 0.000 0.218 444 A C 2.148 179.749 177.584 0.029 0.000 1.175 444 A CA 1.949 54.013 52.037 0.045 0.000 0.628 444 A CB -0.629 18.402 19.000 0.052 0.000 0.814 444 A HN 0.247 nan 8.150 nan 0.000 0.444 445 R N -0.042 120.470 120.500 0.021 0.000 2.096 445 R HA -0.090 4.230 4.340 -0.034 0.000 0.235 445 R C 1.868 178.176 176.300 0.013 0.000 1.127 445 R CA 1.786 57.895 56.100 0.015 0.000 0.968 445 R CB -0.448 29.859 30.300 0.010 0.000 0.861 445 R HN 0.403 nan 8.270 nan 0.000 0.440 446 K N 0.703 121.110 120.400 0.012 0.000 2.097 446 K HA -0.142 4.158 4.320 -0.034 0.000 0.206 446 K C 2.005 178.611 176.600 0.009 0.000 1.049 446 K CA 1.972 58.264 56.287 0.009 0.000 0.933 446 K CB -0.052 32.452 32.500 0.007 0.000 0.717 446 K HN 0.458 nan 8.250 nan 0.000 0.442 447 E N 0.852 121.060 120.200 0.013 0.000 2.072 447 E HA -0.137 4.193 4.350 -0.034 0.000 0.191 447 E C 2.037 178.645 176.600 0.012 0.000 0.985 447 E CA 0.844 57.252 56.400 0.013 0.000 0.801 447 E CB -0.053 29.659 29.700 0.019 0.000 0.750 447 E HN 0.213 nan 8.360 nan 0.000 0.452 448 L N 0.860 122.092 121.223 0.015 0.000 2.141 448 L HA -0.195 4.124 4.340 -0.034 0.000 0.209 448 L C 2.778 179.653 176.870 0.008 0.000 1.094 448 L CA 1.040 55.888 54.840 0.013 0.000 0.763 448 L CB -0.310 41.758 42.059 0.015 0.000 0.908 448 L HN 0.192 nan 8.230 nan 0.000 0.437 449 Q N 0.353 120.157 119.800 0.008 0.000 2.050 449 Q HA -0.227 4.093 4.340 -0.034 0.000 0.202 449 Q C 2.295 178.297 176.000 0.003 0.000 0.980 449 Q CA 1.828 57.634 55.803 0.005 0.000 0.840 449 Q CB -0.101 28.640 28.738 0.005 0.000 0.898 449 Q HN 0.496 nan 8.270 nan 0.000 0.424 450 A N 0.501 123.323 122.820 0.003 0.000 2.019 450 A HA -0.050 4.250 4.320 -0.034 0.000 0.219 450 A C 2.096 179.680 177.584 0.001 0.000 1.164 450 A CA 1.476 53.514 52.037 0.002 0.000 0.644 450 A CB -0.655 18.345 19.000 0.001 0.000 0.805 450 A HN 0.532 nan 8.150 nan 0.000 0.449 451 A N -1.599 121.222 122.820 0.003 0.000 2.238 451 A HA 0.406 4.705 4.320 -0.034 0.000 0.208 451 A C 1.713 179.297 177.584 0.001 0.000 1.177 451 A CA 1.126 53.164 52.037 0.002 0.000 0.804 451 A CB -0.978 18.024 19.000 0.003 0.000 0.823 451 A HN 1.889 nan 8.150 nan 0.000 0.482 452 G N -0.191 108.610 108.800 0.001 0.000 2.198 452 G HA2 -0.226 3.714 3.960 -0.034 0.000 0.257 452 G HA3 -0.226 3.714 3.960 -0.034 0.000 0.257 452 G C -0.051 174.849 174.900 0.001 0.000 1.042 452 G CA 0.224 45.325 45.100 0.001 0.000 0.791 452 G HN 0.388 nan 8.290 nan 0.000 0.502 453 K N 1.114 121.515 120.400 0.002 0.000 2.298 453 K HA 0.404 4.704 4.320 -0.034 0.000 0.280 453 K C 1.246 177.848 176.600 0.003 0.000 1.032 453 K CA 0.355 56.644 56.287 0.002 0.000 0.958 453 K CB 1.219 33.722 32.500 0.004 0.000 0.978 453 K HN 0.688 nan 8.250 nan 0.000 0.472 454 S N 2.521 118.222 115.700 0.002 0.000 2.573 454 S HA 0.082 4.532 4.470 -0.034 0.000 0.277 454 S C -1.358 173.244 174.600 0.004 0.000 1.346 454 S CA -0.965 57.236 58.200 0.002 0.000 1.034 454 S CB 0.568 63.769 63.200 0.001 0.000 0.879 454 S HN 0.372 nan 8.310 nan 0.000 0.528 455 P HA -0.183 nan 4.420 nan 0.000 0.217 455 P C 1.103 178.406 177.300 0.005 0.000 1.151 455 P CA 1.501 64.604 63.100 0.004 0.000 0.849 455 P CB 0.042 31.744 31.700 0.003 0.000 0.787 456 E N -0.538 119.665 120.200 0.005 0.000 2.076 456 E HA -0.125 4.205 4.350 -0.034 0.000 0.190 456 E C 1.766 178.370 176.600 0.008 0.000 0.979 456 E CA 0.760 57.164 56.400 0.006 0.000 0.807 456 E CB -0.339 29.363 29.700 0.004 0.000 0.761 456 E HN 0.239 nan 8.360 nan 0.000 0.454 457 D N 1.177 121.581 120.400 0.006 0.000 2.117 457 D HA -0.130 4.490 4.640 -0.034 0.000 0.198 457 D C 2.086 178.393 176.300 0.011 0.000 0.982 457 D CA 0.488 54.492 54.000 0.006 0.000 0.828 457 D CB -0.193 40.608 40.800 0.002 0.000 0.967 457 D HN 0.084 nan 8.370 nan 0.000 0.464 458 L N 0.993 122.222 121.223 0.011 0.000 1.989 458 L HA -0.200 4.120 4.340 -0.034 0.000 0.211 458 L C 2.300 179.181 176.870 0.018 0.000 1.071 458 L CA 1.721 56.569 54.840 0.014 0.000 0.749 458 L CB -0.146 41.919 42.059 0.010 0.000 0.890 458 L HN -0.022 nan 8.230 nan 0.000 0.431 459 E N -0.411 119.798 120.200 0.015 0.000 2.110 459 E HA -0.252 4.078 4.350 -0.034 0.000 0.193 459 E C 2.099 178.715 176.600 0.026 0.000 0.988 459 E CA 1.263 57.672 56.400 0.015 0.000 0.804 459 E CB 0.089 29.795 29.700 0.010 0.000 0.745 459 E HN 0.505 nan 8.360 nan 0.000 0.458 460 K N 0.134 120.554 120.400 0.034 0.000 2.057 460 K HA -0.147 4.153 4.320 -0.034 0.000 0.206 460 K C 2.205 178.876 176.600 0.118 0.000 1.050 460 K CA 0.713 57.036 56.287 0.059 0.000 0.935 460 K CB -0.170 32.354 32.500 0.041 0.000 0.715 460 K HN 0.156 nan 8.250 nan 0.000 0.439 461 L N 1.479 122.754 121.223 0.088 0.000 2.179 461 L HA -0.032 4.288 4.340 -0.034 0.000 0.208 461 L C 2.043 178.991 176.870 0.130 0.000 1.096 461 L CA 0.956 55.865 54.840 0.116 0.000 0.779 461 L CB -0.570 41.512 42.059 0.037 0.000 0.922 461 L HN 0.020 nan 8.230 nan 0.000 0.443 462 L N 1.303 122.564 121.223 0.063 0.000 1.991 462 L HA -0.184 4.136 4.340 -0.034 0.000 0.221 462 L C -0.553 176.309 176.870 -0.014 0.000 1.079 462 L CA 2.606 57.460 54.840 0.024 0.000 0.778 462 L CB -1.910 40.153 42.059 0.008 0.000 0.893 462 L HN 0.248 nan 8.230 nan 0.000 0.437 463 P HA -0.183 nan 4.420 nan 0.000 0.220 463 P C 1.207 178.360 177.300 -0.244 0.000 1.148 463 P CA 1.661 64.662 63.100 -0.164 0.000 0.803 463 P CB -0.495 31.078 31.700 -0.212 0.000 0.782 464 H N -0.013 118.992 119.070 -0.107 0.000 2.491 464 H HA 0.082 4.616 4.556 -0.036 0.000 0.290 464 H C 1.425 176.622 175.328 -0.218 0.000 1.050 464 H CA 1.006 56.971 56.048 -0.137 0.000 1.309 464 H CB 0.106 29.823 29.762 -0.076 0.000 1.392 464 H HN 0.280 nan 8.280 nan 0.000 0.554 465 K N 0.685 121.040 120.400 -0.074 0.000 2.358 465 K HA 0.172 4.472 4.320 -0.034 0.000 0.197 465 K C -0.036 176.467 176.600 -0.162 0.000 1.025 465 K CA -0.083 56.157 56.287 -0.078 0.000 1.104 465 K CB 1.245 33.773 32.500 0.046 0.000 0.855 465 K HN -0.110 nan 8.250 nan 0.000 0.531 466 V N 1.649 121.392 119.914 -0.284 0.000 2.509 466 V HA 0.298 4.398 4.120 -0.034 0.000 0.284 466 V C -0.579 175.249 176.094 -0.442 0.000 1.047 466 V CA -0.423 61.760 62.300 -0.194 0.000 0.952 466 V CB 0.796 32.555 31.823 -0.107 0.000 0.988 466 V HN -0.002 nan 8.190 nan 0.000 0.469 467 F N 2.208 122.168 119.950 0.017 0.000 2.477 467 F HA 0.421 4.922 4.527 -0.043 0.000 0.335 467 F C 1.220 177.041 175.800 0.036 0.000 1.130 467 F CA -0.572 57.450 58.000 0.037 0.000 0.948 467 F CB 1.760 40.788 39.000 0.047 0.000 1.154 467 F HN 0.552 nan 8.300 nan 0.000 0.439 468 E N 2.206 122.504 120.200 0.163 0.000 2.204 468 E HA 0.095 4.425 4.350 -0.034 0.000 0.194 468 E C 1.616 178.285 176.600 0.114 0.000 0.989 468 E CA 0.631 57.094 56.400 0.104 0.000 0.824 468 E CB 0.006 29.745 29.700 0.065 0.000 0.756 468 E HN 0.944 nan 8.360 nan 0.000 0.477 469 G N 1.787 110.677 108.800 0.151 0.000 2.552 469 G HA2 -0.444 3.495 3.960 -0.034 0.000 0.265 469 G HA3 -0.444 3.495 3.960 -0.034 0.000 0.265 469 G C 0.233 175.170 174.900 0.062 0.000 1.234 469 G CA 0.113 45.273 45.100 0.100 0.000 0.944 469 G HN 0.323 nan 8.290 nan 0.000 0.568 470 N N -1.395 117.332 118.700 0.044 0.000 2.714 470 N HA -0.182 4.538 4.740 -0.034 0.000 0.250 470 N C 0.221 175.741 175.510 0.017 0.000 1.117 470 N CA 1.876 54.954 53.050 0.047 0.000 0.719 470 N CB -0.556 37.972 38.487 0.068 0.000 1.081 470 N HN 0.832 nan 8.380 nan 0.000 0.557 471 R N 0.726 121.215 120.500 -0.018 0.000 2.198 471 R HA 0.386 4.706 4.340 -0.034 0.000 0.339 471 R C -2.155 174.095 176.300 -0.082 0.000 1.020 471 R CA -1.481 54.578 56.100 -0.068 0.000 0.864 471 R CB 0.993 31.234 30.300 -0.099 0.000 1.105 471 R HN 0.173 nan 8.270 nan 0.000 0.463 472 P HA 0.150 nan 4.420 nan 0.000 0.279 472 P C -0.856 176.414 177.300 -0.050 0.000 1.239 472 P CA -0.373 62.708 63.100 -0.033 0.000 0.789 472 P CB 1.645 33.345 31.700 -0.001 0.000 0.933 473 T N -0.711 113.853 114.554 0.018 0.000 2.883 473 T HA 0.473 4.803 4.350 -0.034 0.000 0.301 473 T C -0.493 174.292 174.700 0.141 0.000 1.158 473 T CA -0.909 61.218 62.100 0.045 0.000 1.007 473 T CB 1.190 69.997 68.868 -0.102 0.000 1.186 473 T HN 0.189 nan 8.240 nan 0.000 0.499 474 N N 0.762 119.587 118.700 0.209 0.000 2.405 474 N HA 0.581 5.301 4.740 -0.034 0.000 0.299 474 N C -1.077 174.579 175.510 0.243 0.000 1.075 474 N CA -0.569 52.638 53.050 0.262 0.000 0.884 474 N CB 2.011 40.692 38.487 0.323 0.000 1.194 474 N HN 0.621 nan 8.380 nan 0.000 0.491 475 S N 1.466 117.309 115.700 0.237 0.000 2.530 475 S HA 0.541 4.990 4.470 -0.034 0.000 0.322 475 S C -0.023 174.812 174.600 0.391 0.000 1.085 475 S CA -0.557 57.815 58.200 0.286 0.000 1.096 475 S CB 0.461 63.758 63.200 0.162 0.000 0.988 475 S HN 0.334 nan 8.310 nan 0.000 0.466 476 I N 3.899 124.754 120.570 0.474 0.000 2.382 476 I HA 0.419 4.568 4.170 -0.034 0.000 0.285 476 I C -0.852 175.476 176.117 0.351 0.000 1.007 476 I CA -0.620 60.937 61.300 0.428 0.000 1.142 476 I CB 1.395 39.670 38.000 0.459 0.000 1.289 476 I HN 0.239 nan 8.210 nan 0.000 0.453 477 V N 7.085 127.132 119.914 0.222 0.000 2.540 477 V HA 0.574 4.674 4.120 -0.034 0.000 0.302 477 V C -0.543 175.560 176.094 0.016 0.000 1.035 477 V CA -0.701 61.529 62.300 -0.118 0.000 0.873 477 V CB 1.502 33.273 31.823 -0.086 0.000 0.992 477 V HN 0.526 nan 8.190 nan 0.000 0.428 478 F N 0.009 119.984 119.950 0.041 0.000 2.599 478 F HA 0.613 5.121 4.527 -0.032 0.000 0.311 478 F C 1.168 176.997 175.800 0.049 0.000 1.076 478 F CA -0.864 57.172 58.000 0.059 0.000 0.937 478 F CB 1.103 40.140 39.000 0.061 0.000 1.282 478 F HN 0.291 nan 8.300 nan 0.000 0.460 479 T N -0.491 114.202 114.554 0.232 0.000 2.665 479 T HA -0.165 4.165 4.350 -0.034 0.000 0.268 479 T C 0.278 175.059 174.700 0.134 0.000 1.035 479 T CA 1.914 64.094 62.100 0.134 0.000 1.151 479 T CB -0.213 68.736 68.868 0.134 0.000 0.862 479 T HN 0.617 nan 8.240 nan 0.000 0.438 480 K N -0.413 120.129 120.400 0.237 0.000 2.578 480 K HA 0.363 4.663 4.320 -0.034 0.000 0.269 480 K C -2.107 174.681 176.600 0.314 0.000 0.941 480 K CA -0.739 55.679 56.287 0.219 0.000 0.847 480 K CB 1.328 33.907 32.500 0.131 0.000 1.397 480 K HN -0.081 nan 8.250 nan 0.000 0.422 481 L N 4.160 125.570 121.223 0.311 0.000 2.395 481 L HA 0.218 4.538 4.340 -0.034 0.000 0.268 481 L C -0.193 176.764 176.870 0.145 0.000 1.223 481 L CA 0.374 55.354 54.840 0.233 0.000 1.093 481 L CB -0.224 41.999 42.059 0.273 0.000 1.349 481 L HN 0.673 nan 8.230 nan 0.000 0.427 482 T N 0.739 115.342 114.554 0.083 0.000 2.881 482 T HA 0.440 4.770 4.350 -0.034 0.000 0.278 482 T C -1.708 172.883 174.700 -0.182 0.000 0.982 482 T CA -1.725 60.341 62.100 -0.056 0.000 0.989 482 T CB 1.019 69.892 68.868 0.007 0.000 1.058 482 T HN 0.195 nan 8.240 nan 0.000 0.529 483 P HA -0.069 nan 4.420 nan 0.000 0.215 483 P C 1.250 178.499 177.300 -0.084 0.000 1.157 483 P CA 0.882 63.819 63.100 -0.272 0.000 0.874 483 P CB -0.146 31.354 31.700 -0.334 0.000 0.790 484 F N 0.069 119.917 119.950 -0.169 0.000 2.069 484 F HA -0.209 4.297 4.527 -0.034 0.000 0.298 484 F C 2.026 177.778 175.800 -0.079 0.000 1.113 484 F CA 1.511 59.444 58.000 -0.112 0.000 1.214 484 F CB -0.548 38.365 39.000 -0.146 0.000 0.978 484 F HN -0.251 nan 8.300 nan 0.000 0.474 485 I N 0.176 120.865 120.570 0.197 0.000 2.226 485 I HA -0.242 3.908 4.170 -0.034 0.000 0.245 485 I C 2.435 178.477 176.117 -0.125 0.000 1.100 485 I CA 1.102 62.430 61.300 0.047 0.000 1.374 485 I CB -1.447 36.590 38.000 0.062 0.000 1.057 485 I HN 0.305 nan 8.210 nan 0.000 0.413 486 L N 1.630 122.787 121.223 -0.111 0.000 2.012 486 L HA -0.108 4.211 4.340 -0.034 0.000 0.210 486 L C 2.445 179.323 176.870 0.012 0.000 1.073 486 L CA 2.350 57.135 54.840 -0.092 0.000 0.748 486 L CB -1.309 40.704 42.059 -0.077 0.000 0.891 486 L HN 0.213 nan 8.230 nan 0.000 0.431 487 G N -1.086 107.717 108.800 0.006 0.000 2.440 487 G HA2 -0.305 3.635 3.960 -0.034 0.000 0.218 487 G HA3 -0.305 3.635 3.960 -0.034 0.000 0.218 487 G C 1.603 176.555 174.900 0.086 0.000 1.154 487 G CA 1.011 46.202 45.100 0.153 0.000 0.767 487 G HN 0.682 nan 8.290 nan 0.000 0.552 488 A N 0.498 123.259 122.820 -0.099 0.000 1.902 488 A HA 0.094 4.394 4.320 -0.034 0.000 0.217 488 A C 2.464 180.094 177.584 0.077 0.000 1.181 488 A CA 1.355 53.367 52.037 -0.042 0.000 0.623 488 A CB -0.397 18.531 19.000 -0.119 0.000 0.818 488 A HN 0.364 nan 8.150 nan 0.000 0.443 489 L N -0.611 120.650 121.223 0.064 0.000 2.046 489 L HA -0.182 4.138 4.340 -0.034 0.000 0.208 489 L C 2.491 179.624 176.870 0.439 0.000 1.077 489 L CA 1.307 56.249 54.840 0.171 0.000 0.747 489 L CB -0.575 41.492 42.059 0.014 0.000 0.896 489 L HN 0.377 nan 8.230 nan 0.000 0.432 490 I N 0.005 120.873 120.570 0.497 0.000 2.179 490 I HA -0.282 3.868 4.170 -0.034 0.000 0.242 490 I C 2.835 179.309 176.117 0.595 0.000 1.088 490 I CA 1.237 62.964 61.300 0.712 0.000 1.357 490 I CB -0.547 37.804 38.000 0.585 0.000 1.051 490 I HN 0.191 nan 8.210 nan 0.000 0.409 491 A N 0.513 123.543 122.820 0.350 0.000 1.940 491 A HA -0.269 4.031 4.320 -0.034 0.000 0.219 491 A C 2.419 179.995 177.584 -0.013 0.000 1.176 491 A CA 1.895 53.968 52.037 0.060 0.000 0.631 491 A CB -0.687 18.275 19.000 -0.063 0.000 0.814 491 A HN 0.478 nan 8.150 nan 0.000 0.446 492 M N -1.862 117.799 119.600 0.102 0.000 2.080 492 M HA -0.208 4.252 4.480 -0.034 0.000 0.260 492 M C 1.989 178.229 176.300 -0.099 0.000 1.068 492 M CA 1.986 57.296 55.300 0.017 0.000 1.109 492 M CB -0.269 32.321 32.600 -0.017 0.000 1.342 492 M HN 0.510 nan 8.290 nan 0.000 0.405 493 Y N 0.507 120.773 120.300 -0.056 0.000 2.314 493 Y HA -0.157 4.372 4.550 -0.034 0.000 0.293 493 Y C 2.263 178.102 175.900 -0.102 0.000 1.129 493 Y CA 1.596 59.535 58.100 -0.268 0.000 1.201 493 Y CB -0.215 37.663 38.460 -0.970 0.000 0.999 493 Y HN 0.351 nan 8.280 nan 0.000 0.541 494 E N -0.693 119.647 120.200 0.233 0.000 2.058 494 E HA -0.247 4.083 4.350 -0.034 0.000 0.194 494 E C 1.803 178.496 176.600 0.156 0.000 0.997 494 E CA 1.513 58.092 56.400 0.298 0.000 0.801 494 E CB -0.181 29.658 29.700 0.232 0.000 0.746 494 E HN 0.574 nan 8.360 nan 0.000 0.450 495 H N 0.309 119.398 119.070 0.033 0.000 2.428 495 H HA -0.008 4.528 4.556 -0.034 0.000 0.296 495 H C 1.980 177.190 175.328 -0.196 0.000 1.062 495 H CA 0.910 56.788 56.048 -0.283 0.000 1.350 495 H CB -0.070 29.134 29.762 -0.931 0.000 1.403 495 H HN 0.107 nan 8.280 nan 0.000 0.533 496 K N 1.184 121.565 120.400 -0.031 0.000 2.009 496 K HA -0.132 4.168 4.320 -0.034 0.000 0.210 496 K C 2.100 178.719 176.600 0.031 0.000 1.049 496 K CA 1.398 57.662 56.287 -0.038 0.000 0.929 496 K CB -0.196 32.244 32.500 -0.100 0.000 0.714 496 K HN 0.129 nan 8.250 nan 0.000 0.440 497 I N 0.688 121.322 120.570 0.107 0.000 2.208 497 I HA -0.281 3.869 4.170 -0.034 0.000 0.245 497 I C 2.338 178.548 176.117 0.154 0.000 1.097 497 I CA 1.305 62.689 61.300 0.141 0.000 1.363 497 I CB -0.351 37.781 38.000 0.220 0.000 1.051 497 I HN 0.204 nan 8.210 nan 0.000 0.413 498 F N 1.238 121.268 119.950 0.133 0.000 2.069 498 F HA -0.250 4.257 4.527 -0.034 0.000 0.298 498 F C 2.372 178.249 175.800 0.130 0.000 1.113 498 F CA 1.870 59.993 58.000 0.205 0.000 1.214 498 F CB -0.489 38.742 39.000 0.384 0.000 0.978 498 F HN -0.218 nan 8.300 nan 0.000 0.474 499 V N 0.732 120.714 119.914 0.113 0.000 2.295 499 V HA -0.344 3.755 4.120 -0.034 0.000 0.246 499 V C 2.352 178.292 176.094 -0.256 0.000 1.049 499 V CA 2.375 64.651 62.300 -0.040 0.000 1.024 499 V CB -0.950 30.927 31.823 0.091 0.000 0.648 499 V HN 0.442 nan 8.190 nan 0.000 0.447 500 Q N 0.040 119.653 119.800 -0.310 0.000 2.084 500 Q HA -0.145 4.175 4.340 -0.034 0.000 0.202 500 Q C 2.417 178.039 176.000 -0.630 0.000 0.978 500 Q CA 1.676 57.062 55.803 -0.695 0.000 0.844 500 Q CB -0.598 27.673 28.738 -0.778 0.000 0.898 500 Q HN 0.725 nan 8.270 nan 0.000 0.426 501 G N 1.450 110.115 108.800 -0.225 0.000 2.446 501 G HA2 -0.233 3.707 3.960 -0.034 0.000 0.217 501 G HA3 -0.233 3.707 3.960 -0.034 0.000 0.217 501 G C 1.406 176.260 174.900 -0.076 0.000 1.168 501 G CA 0.645 45.734 45.100 -0.018 0.000 0.771 501 G HN 0.161 nan 8.290 nan 0.000 0.551 502 I N 0.916 121.326 120.570 -0.266 0.000 2.226 502 I HA -0.127 4.022 4.170 -0.034 0.000 0.245 502 I C 2.895 178.930 176.117 -0.137 0.000 1.100 502 I CA 1.162 62.334 61.300 -0.214 0.000 1.374 502 I CB -0.995 36.794 38.000 -0.351 0.000 1.057 502 I HN 0.253 nan 8.210 nan 0.000 0.413 503 M N -1.240 118.217 119.600 -0.238 0.000 2.159 503 M HA -0.209 4.251 4.480 -0.034 0.000 0.263 503 M C 1.973 178.170 176.300 -0.171 0.000 1.063 503 M CA 1.583 56.729 55.300 -0.257 0.000 1.110 503 M CB -0.381 31.985 32.600 -0.391 0.000 1.374 503 M HN 0.268 nan 8.290 nan 0.000 0.411 504 W N 0.295 121.559 121.300 -0.060 0.000 2.800 504 W HA -0.006 4.633 4.660 -0.035 0.000 0.249 504 W C 0.447 177.011 176.519 0.074 0.000 1.294 504 W CA 0.571 57.926 57.345 0.016 0.000 1.402 504 W CB -0.832 28.695 29.460 0.112 0.000 1.126 504 W HN 0.371 nan 8.180 nan 0.000 0.652 505 D N -0.278 120.248 120.400 0.210 0.000 2.981 505 D HA -0.198 4.422 4.640 -0.034 0.000 0.223 505 D C -0.017 176.416 176.300 0.222 0.000 1.151 505 D CA 0.938 55.036 54.000 0.164 0.000 0.827 505 D CB -1.411 39.464 40.800 0.125 0.000 1.101 505 D HN 0.258 nan 8.370 nan 0.000 0.426 506 I N -4.005 116.716 120.570 0.252 0.000 3.076 506 I HA 0.553 4.703 4.170 -0.034 0.000 0.313 506 I C 0.434 176.683 176.117 0.219 0.000 1.053 506 I CA -1.049 60.396 61.300 0.242 0.000 1.048 506 I CB 1.242 39.364 38.000 0.204 0.000 1.264 506 I HN -0.152 nan 8.210 nan 0.000 0.498 507 N N 1.640 120.410 118.700 0.117 0.000 2.462 507 N HA 0.237 4.957 4.740 -0.034 0.000 0.242 507 N C 0.111 175.555 175.510 -0.110 0.000 1.010 507 N CA -0.074 52.927 53.050 -0.082 0.000 0.939 507 N CB 0.981 39.256 38.487 -0.354 0.000 1.127 507 N HN 0.647 nan 8.380 nan 0.000 0.509 508 S N 2.454 117.979 115.700 -0.291 0.000 2.555 508 S HA 0.065 4.515 4.470 -0.034 0.000 0.230 508 S C 0.558 174.738 174.600 -0.701 0.000 0.978 508 S CA 0.507 58.353 58.200 -0.590 0.000 0.934 508 S CB -0.195 62.448 63.200 -0.928 0.000 0.766 508 S HN 0.616 nan 8.310 nan 0.000 0.533 509 F N 0.908 120.908 119.950 0.083 0.000 2.706 509 F HA 0.263 4.770 4.527 -0.033 0.000 0.313 509 F C 0.583 176.379 175.800 -0.006 0.000 1.096 509 F CA -0.882 57.174 58.000 0.093 0.000 1.219 509 F CB 0.333 39.390 39.000 0.096 0.000 1.051 509 F HN 0.081 nan 8.300 nan 0.000 0.568 510 D N -0.051 120.348 120.400 -0.002 0.000 2.487 510 D HA 0.326 4.946 4.640 -0.034 0.000 0.262 510 D C -0.173 175.981 176.300 -0.245 0.000 1.130 510 D CA -0.588 53.280 54.000 -0.220 0.000 1.038 510 D CB 0.614 41.205 40.800 -0.349 0.000 1.142 510 D HN 0.052 nan 8.370 nan 0.000 0.575 511 Q N -0.529 119.000 119.800 -0.451 0.000 3.853 511 Q HA 0.121 4.441 4.340 -0.034 0.000 0.220 511 Q C -0.843 175.019 176.000 -0.229 0.000 0.826 511 Q CA -0.549 55.110 55.803 -0.241 0.000 0.821 511 Q CB -1.230 27.422 28.738 -0.143 0.000 1.546 511 Q HN 0.767 nan 8.270 nan 0.000 0.410 512 W N 0.934 122.263 121.300 0.048 0.000 2.595 512 W HA 0.126 4.766 4.660 -0.033 0.000 0.257 512 W C 1.923 178.471 176.519 0.048 0.000 1.267 512 W CA 0.813 58.188 57.345 0.049 0.000 1.300 512 W CB 0.287 29.780 29.460 0.055 0.000 1.120 512 W HN 0.633 nan 8.180 nan 0.000 0.618 513 G N 0.450 109.378 108.800 0.213 0.000 2.679 513 G HA2 -0.140 3.799 3.960 -0.034 0.000 0.212 513 G HA3 -0.140 3.799 3.960 -0.034 0.000 0.212 513 G C 1.300 176.253 174.900 0.089 0.000 1.137 513 G CA 1.152 46.338 45.100 0.143 0.000 0.787 513 G HN 0.300 nan 8.290 nan 0.000 0.534 514 V N -3.087 116.873 119.914 0.077 0.000 3.608 514 V HA 0.240 4.340 4.120 -0.034 0.000 0.269 514 V C 1.844 177.978 176.094 0.067 0.000 1.245 514 V CA 0.912 63.240 62.300 0.047 0.000 1.138 514 V CB 0.108 31.938 31.823 0.013 0.000 0.841 514 V HN 0.313 nan 8.190 nan 0.000 0.451 515 E N 0.614 120.884 120.200 0.115 0.000 2.047 515 E HA -0.158 4.171 4.350 -0.034 0.000 0.191 515 E C 2.057 178.709 176.600 0.088 0.000 0.987 515 E CA 1.554 58.028 56.400 0.124 0.000 0.799 515 E CB -0.181 29.638 29.700 0.198 0.000 0.752 515 E HN 0.537 nan 8.360 nan 0.000 0.449 516 L N 1.044 122.316 121.223 0.081 0.000 2.042 516 L HA -0.095 4.225 4.340 -0.034 0.000 0.210 516 L C 2.222 179.119 176.870 0.045 0.000 1.076 516 L CA 2.263 57.139 54.840 0.059 0.000 0.749 516 L CB -0.981 41.110 42.059 0.053 0.000 0.893 516 L HN 0.109 nan 8.230 nan 0.000 0.432 517 G N -0.795 108.027 108.800 0.037 0.000 2.440 517 G HA2 -0.285 3.655 3.960 -0.034 0.000 0.218 517 G HA3 -0.285 3.655 3.960 -0.034 0.000 0.218 517 G C 1.672 176.587 174.900 0.026 0.000 1.154 517 G CA 0.947 46.061 45.100 0.024 0.000 0.767 517 G HN 0.445 nan 8.290 nan 0.000 0.552 518 K N 0.026 120.446 120.400 0.033 0.000 2.097 518 K HA -0.064 4.236 4.320 -0.034 0.000 0.205 518 K C 2.723 179.345 176.600 0.036 0.000 1.050 518 K CA 1.182 57.488 56.287 0.031 0.000 0.938 518 K CB -0.181 32.340 32.500 0.035 0.000 0.718 518 K HN 0.382 nan 8.250 nan 0.000 0.442 519 Q N 0.726 120.553 119.800 0.044 0.000 2.050 519 Q HA -0.089 4.231 4.340 -0.034 0.000 0.202 519 Q C 2.205 178.233 176.000 0.048 0.000 0.980 519 Q CA 1.183 57.014 55.803 0.046 0.000 0.840 519 Q CB -0.096 28.671 28.738 0.049 0.000 0.898 519 Q HN 0.298 nan 8.270 nan 0.000 0.424 520 L N -0.026 121.227 121.223 0.049 0.000 2.141 520 L HA -0.106 4.214 4.340 -0.034 0.000 0.209 520 L C 2.435 179.338 176.870 0.054 0.000 1.094 520 L CA 0.723 55.600 54.840 0.062 0.000 0.763 520 L CB -0.591 41.501 42.059 0.055 0.000 0.908 520 L HN 0.211 nan 8.230 nan 0.000 0.437 521 A N -0.246 122.594 122.820 0.033 0.000 1.930 521 A HA -0.148 4.152 4.320 -0.034 0.000 0.217 521 A C 2.339 179.942 177.584 0.031 0.000 1.175 521 A CA 1.155 53.206 52.037 0.023 0.000 0.627 521 A CB -0.225 18.783 19.000 0.014 0.000 0.815 521 A HN 0.151 nan 8.150 nan 0.000 0.443 522 K N 0.238 120.659 120.400 0.035 0.000 2.147 522 K HA -0.093 4.207 4.320 -0.034 0.000 0.205 522 K C 1.816 178.442 176.600 0.044 0.000 1.049 522 K CA 1.331 57.639 56.287 0.035 0.000 0.936 522 K CB -0.198 32.322 32.500 0.032 0.000 0.722 522 K HN 0.528 nan 8.250 nan 0.000 0.446 523 K N 0.233 120.669 120.400 0.060 0.000 2.103 523 K HA 0.008 4.308 4.320 -0.034 0.000 0.204 523 K C 2.217 178.879 176.600 0.104 0.000 1.052 523 K CA 0.827 57.160 56.287 0.078 0.000 0.945 523 K CB -0.027 32.531 32.500 0.096 0.000 0.722 523 K HN 0.074 nan 8.250 nan 0.000 0.443 524 I N 1.147 121.778 120.570 0.103 0.000 2.353 524 I HA -0.201 3.949 4.170 -0.034 0.000 0.248 524 I C 2.527 178.674 176.117 0.050 0.000 1.119 524 I CA 0.830 62.179 61.300 0.082 0.000 1.417 524 I CB -0.149 37.851 38.000 -0.001 0.000 1.078 524 I HN 0.234 nan 8.210 nan 0.000 0.421 525 E N 1.773 121.995 120.200 0.036 0.000 2.068 525 E HA -0.257 4.073 4.350 -0.034 0.000 0.207 525 E C -0.618 175.999 176.600 0.027 0.000 1.032 525 E CA 2.233 58.649 56.400 0.025 0.000 0.839 525 E CB -0.792 28.921 29.700 0.022 0.000 0.758 525 E HN 0.303 nan 8.360 nan 0.000 0.457 526 P HA -0.113 nan 4.420 nan 0.000 0.221 526 P C 0.560 177.879 177.300 0.032 0.000 1.150 526 P CA 1.255 64.371 63.100 0.028 0.000 0.800 526 P CB -0.050 31.665 31.700 0.026 0.000 0.787 527 E N -0.085 120.143 120.200 0.048 0.000 2.204 527 E HA -0.080 4.250 4.350 -0.034 0.000 0.195 527 E C 2.029 178.654 176.600 0.042 0.000 0.990 527 E CA 0.597 57.032 56.400 0.057 0.000 0.821 527 E CB -0.488 29.275 29.700 0.106 0.000 0.750 527 E HN 0.294 nan 8.360 nan 0.000 0.477 528 L N 1.049 122.291 121.223 0.032 0.000 2.291 528 L HA -0.068 4.251 4.340 -0.034 0.000 0.214 528 L C 0.671 177.550 176.870 0.015 0.000 1.120 528 L CA 0.494 55.346 54.840 0.020 0.000 0.799 528 L CB -0.192 41.875 42.059 0.014 0.000 0.925 528 L HN 0.035 nan 8.230 nan 0.000 0.446 529 E N 0.247 120.456 120.200 0.015 0.000 2.384 529 E HA 0.365 4.695 4.350 -0.034 0.000 0.266 529 E C 0.574 177.180 176.600 0.010 0.000 1.012 529 E CA 0.437 56.843 56.400 0.011 0.000 0.901 529 E CB 0.518 30.225 29.700 0.011 0.000 0.967 529 E HN 0.233 nan 8.360 nan 0.000 0.435 530 G N 1.601 110.404 108.800 0.005 0.000 2.756 530 G HA2 -0.255 3.685 3.960 -0.034 0.000 0.678 530 G HA3 -0.255 3.685 3.960 -0.034 0.000 0.678 530 G C 0.493 175.395 174.900 0.003 0.000 1.349 530 G CA -0.179 44.923 45.100 0.004 0.000 0.847 530 G HN 0.629 nan 8.290 nan 0.000 0.548 531 S N -1.289 114.412 115.700 0.002 0.000 2.524 531 S HA 0.407 4.857 4.470 -0.034 0.000 0.216 531 S C 1.503 176.106 174.600 0.005 0.000 0.987 531 S CA 1.123 59.323 58.200 -0.000 0.000 0.909 531 S CB -0.038 63.160 63.200 -0.003 0.000 0.781 531 S HN 2.338 nan 8.310 nan 0.000 0.521 532 S N 1.974 117.679 115.700 0.008 0.000 2.560 532 S HA 0.597 5.047 4.470 -0.034 0.000 0.284 532 S C 0.358 174.969 174.600 0.019 0.000 1.327 532 S CA -0.390 57.818 58.200 0.012 0.000 1.055 532 S CB 0.475 63.682 63.200 0.012 0.000 0.868 532 S HN 0.699 nan 8.310 nan 0.000 0.506 533 A N 3.004 125.836 122.820 0.020 0.000 2.462 533 A HA 0.506 4.806 4.320 -0.034 0.000 0.243 533 A C 0.012 177.618 177.584 0.037 0.000 1.076 533 A CA -0.599 51.456 52.037 0.028 0.000 0.773 533 A CB -0.019 18.997 19.000 0.026 0.000 1.010 533 A HN 0.987 nan 8.150 nan 0.000 0.493 534 V N 2.337 122.283 119.914 0.053 0.000 2.398 534 V HA 0.464 4.563 4.120 -0.034 0.000 0.286 534 V C 1.078 177.223 176.094 0.086 0.000 1.026 534 V CA 0.519 62.866 62.300 0.078 0.000 0.868 534 V CB 1.378 33.270 31.823 0.116 0.000 0.982 534 V HN 1.154 nan 8.190 nan 0.000 0.443 535 T N -1.570 113.021 114.554 0.061 0.000 3.111 535 T HA 0.003 4.333 4.350 -0.034 0.000 0.284 535 T C 1.425 176.130 174.700 0.010 0.000 0.983 535 T CA 0.454 62.581 62.100 0.045 0.000 0.900 535 T CB 0.196 69.077 68.868 0.022 0.000 1.132 535 T HN 0.633 nan 8.240 nan 0.000 0.531 536 S N 0.674 116.344 115.700 -0.050 0.000 2.555 536 S HA 0.058 4.508 4.470 -0.034 0.000 0.230 536 S C 0.708 175.098 174.600 -0.350 0.000 0.978 536 S CA -0.187 57.875 58.200 -0.230 0.000 0.934 536 S CB -0.627 62.365 63.200 -0.346 0.000 0.766 536 S HN 0.715 nan 8.310 nan 0.000 0.533 537 H N 1.490 120.564 119.070 0.007 0.000 3.117 537 H HA 0.341 4.877 4.556 -0.033 0.000 0.288 537 H C -0.293 175.038 175.328 0.004 0.000 1.604 537 H CA -0.519 55.532 56.048 0.006 0.000 1.488 537 H CB 0.078 29.844 29.762 0.007 0.000 1.813 537 H HN 0.395 nan 8.280 nan 0.000 0.817 538 D N -0.195 120.298 120.400 0.156 0.000 2.361 538 D HA -0.074 4.545 4.640 -0.034 0.000 0.239 538 D C 1.020 177.362 176.300 0.070 0.000 1.200 538 D CA 0.249 54.297 54.000 0.079 0.000 0.915 538 D CB 1.010 41.842 40.800 0.054 0.000 1.170 538 D HN 0.541 nan 8.370 nan 0.000 0.444 539 S N 0.197 115.921 115.700 0.040 0.000 2.423 539 S HA -0.206 4.244 4.470 -0.034 0.000 0.231 539 S C 1.997 176.609 174.600 0.020 0.000 1.014 539 S CA 1.166 59.384 58.200 0.031 0.000 0.965 539 S CB -0.273 62.939 63.200 0.019 0.000 0.785 539 S HN 0.562 nan 8.310 nan 0.000 0.495 540 S N 1.575 117.280 115.700 0.008 0.000 2.345 540 S HA -0.117 4.333 4.470 -0.034 0.000 0.220 540 S C 1.992 176.582 174.600 -0.016 0.000 1.031 540 S CA 1.924 60.118 58.200 -0.010 0.000 0.996 540 S CB -1.319 61.869 63.200 -0.019 0.000 0.882 540 S HN 0.691 nan 8.310 nan 0.000 0.445 541 T N 2.901 117.442 114.554 -0.022 0.000 2.684 541 T HA -0.087 4.243 4.350 -0.034 0.000 0.267 541 T C 1.749 176.419 174.700 -0.050 0.000 1.036 541 T CA 1.622 63.675 62.100 -0.078 0.000 1.148 541 T CB -0.682 68.091 68.868 -0.158 0.000 0.863 541 T HN 0.419 nan 8.240 nan 0.000 0.436 542 N N 1.046 119.763 118.700 0.028 0.000 2.104 542 N HA -0.051 4.669 4.740 -0.034 0.000 0.190 542 N C 2.161 177.699 175.510 0.046 0.000 1.024 542 N CA 1.427 54.515 53.050 0.064 0.000 0.853 542 N CB -0.923 37.614 38.487 0.083 0.000 1.008 542 N HN 0.511 nan 8.380 nan 0.000 0.424 543 G N 0.873 109.694 108.800 0.034 0.000 2.408 543 G HA2 -0.108 3.831 3.960 -0.034 0.000 0.217 543 G HA3 -0.108 3.831 3.960 -0.034 0.000 0.217 543 G C 1.692 176.629 174.900 0.061 0.000 1.150 543 G CA 0.250 45.374 45.100 0.041 0.000 0.776 543 G HN 0.214 nan 8.290 nan 0.000 0.542 544 L N 0.090 121.332 121.223 0.032 0.000 2.046 544 L HA -0.012 4.308 4.340 -0.034 0.000 0.208 544 L C 2.817 179.747 176.870 0.101 0.000 1.077 544 L CA 0.724 55.596 54.840 0.053 0.000 0.747 544 L CB -0.340 41.717 42.059 -0.003 0.000 0.896 544 L HN 0.176 nan 8.230 nan 0.000 0.432 545 I N -0.963 119.637 120.570 0.050 0.000 2.226 545 I HA -0.325 3.825 4.170 -0.034 0.000 0.245 545 I C 2.848 179.005 176.117 0.066 0.000 1.100 545 I CA 1.418 62.745 61.300 0.045 0.000 1.374 545 I CB -0.310 37.703 38.000 0.022 0.000 1.057 545 I HN 0.233 nan 8.210 nan 0.000 0.413 546 S N 0.632 116.381 115.700 0.080 0.000 2.368 546 S HA -0.245 4.205 4.470 -0.034 0.000 0.225 546 S C 2.077 176.736 174.600 0.100 0.000 1.030 546 S CA 1.423 59.669 58.200 0.078 0.000 0.999 546 S CB -0.450 62.797 63.200 0.079 0.000 0.844 546 S HN 0.449 nan 8.310 nan 0.000 0.459 547 F N 1.705 121.653 119.950 -0.004 0.000 2.134 547 F HA 0.037 4.544 4.527 -0.034 0.000 0.299 547 F C 1.824 177.621 175.800 -0.006 0.000 1.097 547 F CA 1.433 59.430 58.000 -0.005 0.000 1.264 547 F CB -0.377 38.618 39.000 -0.008 0.000 1.001 547 F HN 0.223 nan 8.300 nan 0.000 0.479 548 I N 0.451 121.066 120.570 0.075 0.000 2.163 548 I HA -0.341 3.809 4.170 -0.034 0.000 0.243 548 I C 2.331 178.396 176.117 -0.086 0.000 1.085 548 I CA 1.617 62.904 61.300 -0.022 0.000 1.347 548 I CB -0.480 37.548 38.000 0.048 0.000 1.044 548 I HN 0.083 nan 8.210 nan 0.000 0.408 549 K N 0.064 120.436 120.400 -0.047 0.000 2.097 549 K HA -0.229 4.071 4.320 -0.034 0.000 0.205 549 K C 2.159 178.709 176.600 -0.084 0.000 1.050 549 K CA 1.183 57.441 56.287 -0.048 0.000 0.938 549 K CB -0.212 32.278 32.500 -0.016 0.000 0.718 549 K HN 0.390 nan 8.250 nan 0.000 0.442 550 Q N 0.516 120.244 119.800 -0.120 0.000 2.119 550 Q HA -0.154 4.166 4.340 -0.034 0.000 0.201 550 Q C 1.732 177.605 176.000 -0.211 0.000 0.972 550 Q CA 1.177 56.893 55.803 -0.145 0.000 0.847 550 Q CB 0.341 28.995 28.738 -0.139 0.000 0.903 550 Q HN 0.225 nan 8.270 nan 0.000 0.433 551 Q N -0.066 119.532 119.800 -0.336 0.000 2.408 551 Q HA -0.027 4.293 4.340 -0.034 0.000 0.205 551 Q C 1.730 177.610 176.000 -0.199 0.000 0.919 551 Q CA 0.588 56.177 55.803 -0.357 0.000 0.932 551 Q CB 0.225 28.563 28.738 -0.667 0.000 1.058 551 Q HN 0.506 nan 8.270 nan 0.000 0.517 552 R N -0.277 120.135 120.500 -0.146 0.000 2.280 552 R HA 0.031 4.351 4.340 -0.034 0.000 0.207 552 R C 0.610 176.872 176.300 -0.062 0.000 1.043 552 R CA 1.044 57.092 56.100 -0.086 0.000 1.006 552 R CB 0.183 30.446 30.300 -0.061 0.000 0.885 552 R HN -0.064 nan 8.270 nan 0.000 0.467 553 D N 0.863 121.224 120.400 -0.066 0.000 2.431 553 D HA 0.073 4.693 4.640 -0.034 0.000 0.213 553 D C -0.444 175.828 176.300 -0.046 0.000 1.130 553 D CA 0.123 54.095 54.000 -0.047 0.000 0.834 553 D CB 0.860 41.637 40.800 -0.038 0.000 0.985 553 D HN 0.094 nan 8.370 nan 0.000 0.504 554 T N 1.577 116.094 114.554 -0.061 0.000 2.867 554 T HA 0.013 4.343 4.350 -0.034 0.000 0.297 554 T C 0.339 175.018 174.700 -0.036 0.000 0.989 554 T CA 0.251 62.319 62.100 -0.053 0.000 1.159 554 T CB 1.132 69.957 68.868 -0.072 0.000 0.928 554 T HN -0.163 nan 8.240 nan 0.000 0.538 555 K N 4.465 124.849 120.400 -0.025 0.000 2.248 555 K HA 0.371 4.670 4.320 -0.034 0.000 0.281 555 K C -0.569 176.024 176.600 -0.012 0.000 1.054 555 K CA -0.665 55.611 56.287 -0.017 0.000 0.903 555 K CB 0.115 32.608 32.500 -0.013 0.000 1.077 555 K HN 0.209 nan 8.250 nan 0.000 0.474 556 L N 0.000 121.217 121.223 -0.009 0.000 2.949 556 L HA 0.000 4.320 4.340 -0.034 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