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 5prc_1_C DATA FIRST_RESID 1 DATA SEQUENCE CFEPPPATTT QTGFRGLSMG EVLHPATVKA KKERDAQYPP ALAAVKAEGP DATA SEQUENCE PVSQVYKNVK VLGNLTEAEF LRTMTAITEW VSPQEGCTYC HDENNLASEA DATA SEQUENCE KYPYVVARRM LEMTRAINTN WTQHVAQTGV TCYTCHRGTP LPPYVRYLEP DATA SEQUENCE TLPLNNRETP THVERVETRS GYVVRLAKYT AYSALNYDPF TMFLANDKRQ DATA SEQUENCE VRVVPQTALP LVGVSRGKER RPLSDAYATF ALMMSISDSL GTNCTFCHNA DATA SEQUENCE QTFESWGKKS TPQRAIAWWG IRMVRDLNMN YLAPLNASLP ASRLGRQGEA DATA SEQUENCE PQADCRTCHQ GVTKPLFGAS RLKDYPELGP IK 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.602 174.990 -0.646 0.000 1.270 1 C CA 0.000 58.811 59.018 -0.345 0.000 1.963 1 C CB 0.000 27.508 27.740 -0.387 0.000 2.134 2 F N 2.135 122.048 119.950 -0.062 0.000 2.741 2 F HA 0.552 5.079 4.527 -0.000 0.000 0.311 2 F C -0.393 175.340 175.800 -0.112 0.000 1.149 2 F CA -0.664 57.288 58.000 -0.080 0.000 0.930 2 F CB 1.522 40.486 39.000 -0.059 0.000 1.312 2 F HN 0.421 nan 8.300 nan 0.000 0.450 3 E N 2.689 122.965 120.200 0.128 0.000 2.222 3 E HA 0.518 4.868 4.350 -0.000 0.000 0.267 3 E C -2.572 173.971 176.600 -0.094 0.000 0.884 3 E CA -1.902 54.404 56.400 -0.157 0.000 0.764 3 E CB 2.122 31.512 29.700 -0.517 0.000 1.169 3 E HN 0.179 nan 8.360 nan 0.000 0.413 4 P HA 0.344 nan 4.420 nan 0.000 0.286 4 P C -2.632 174.728 177.300 0.100 0.000 1.261 4 P CA -1.737 61.393 63.100 0.051 0.000 0.821 4 P CB 0.283 32.034 31.700 0.085 0.000 1.013 5 P HA 0.165 nan 4.420 nan 0.000 0.269 5 P C -2.094 175.254 177.300 0.079 0.000 1.217 5 P CA -0.445 62.690 63.100 0.060 0.000 0.783 5 P CB -0.936 30.776 31.700 0.020 0.000 0.898 6 P HA 0.454 nan 4.420 nan 0.000 0.283 6 P C -1.343 176.015 177.300 0.097 0.000 1.278 6 P CA -0.598 62.538 63.100 0.060 0.000 0.834 6 P CB 0.970 32.691 31.700 0.036 0.000 1.150 7 A N 0.172 123.039 122.820 0.078 0.000 2.306 7 A HA 0.615 4.935 4.320 -0.000 0.000 0.330 7 A C -0.218 177.403 177.584 0.062 0.000 1.146 7 A CA -0.386 51.706 52.037 0.092 0.000 0.827 7 A CB 0.257 19.300 19.000 0.073 0.000 1.178 7 A HN 0.442 nan 8.150 nan 0.000 0.490 8 T N 2.279 116.871 114.554 0.064 0.000 2.733 8 T HA 0.535 4.885 4.350 -0.000 0.000 0.294 8 T C 0.107 174.837 174.700 0.050 0.000 0.956 8 T CA -0.020 62.109 62.100 0.049 0.000 0.987 8 T CB 0.384 69.282 68.868 0.049 0.000 0.920 8 T HN 0.834 nan 8.240 nan 0.000 0.470 9 T N 0.404 114.984 114.554 0.042 0.000 2.829 9 T HA 0.752 5.102 4.350 -0.000 0.000 0.280 9 T C 0.231 174.957 174.700 0.043 0.000 0.999 9 T CA -0.946 61.179 62.100 0.042 0.000 0.983 9 T CB 1.607 70.494 68.868 0.031 0.000 0.968 9 T HN 0.554 nan 8.240 nan 0.000 0.446 10 T N -0.069 114.518 114.554 0.055 0.000 2.940 10 T HA 0.605 4.954 4.350 -0.000 0.000 0.288 10 T C -0.749 173.978 174.700 0.045 0.000 1.045 10 T CA -0.932 61.200 62.100 0.055 0.000 1.018 10 T CB 1.974 70.891 68.868 0.081 0.000 1.151 10 T HN 0.814 nan 8.240 nan 0.000 0.529 11 Q N 0.272 120.092 119.800 0.033 0.000 2.331 11 Q HA 0.502 4.842 4.340 -0.000 0.000 0.267 11 Q C -0.024 175.987 176.000 0.018 0.000 1.006 11 Q CA -0.662 55.151 55.803 0.018 0.000 0.818 11 Q CB 1.574 30.309 28.738 -0.005 0.000 1.276 11 Q HN 1.005 nan 8.270 nan 0.000 0.450 12 T N -0.433 114.132 114.554 0.017 0.000 3.043 12 T HA 0.452 4.802 4.350 -0.000 0.000 0.272 12 T C 0.370 175.070 174.700 -0.001 0.000 0.990 12 T CA 0.131 62.227 62.100 -0.007 0.000 0.897 12 T CB 0.769 69.624 68.868 -0.021 0.000 1.111 12 T HN 0.502 nan 8.240 nan 0.000 0.529 13 G N 0.687 109.500 108.800 0.022 0.000 2.694 13 G HA2 0.559 4.519 3.960 -0.000 0.000 0.290 13 G HA3 0.559 4.519 3.960 -0.000 0.000 0.290 13 G C -1.373 173.583 174.900 0.094 0.000 1.386 13 G CA -1.143 43.991 45.100 0.057 0.000 0.872 13 G HN 0.216 nan 8.290 nan 0.000 0.475 14 F N 2.319 122.255 119.950 -0.022 0.000 2.629 14 F HA 0.228 4.755 4.527 -0.000 0.000 0.377 14 F C 1.788 177.579 175.800 -0.015 0.000 1.101 14 F CA -0.604 57.386 58.000 -0.018 0.000 1.301 14 F CB 0.570 39.558 39.000 -0.020 0.000 1.062 14 F HN 0.579 nan 8.300 nan 0.000 0.583 15 R N 4.219 124.268 120.500 -0.752 0.000 2.500 15 R HA 0.251 4.590 4.340 -0.000 0.000 0.281 15 R C 0.827 176.866 176.300 -0.435 0.000 0.953 15 R CA 0.570 56.330 56.100 -0.567 0.000 1.108 15 R CB -0.820 29.126 30.300 -0.590 0.000 0.901 15 R HN 1.259 nan 8.270 nan 0.000 0.410 16 G N 2.140 110.827 108.800 -0.189 0.000 2.175 16 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 16 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 16 G C 0.405 175.296 174.900 -0.015 0.000 0.982 16 G CA 0.173 45.222 45.100 -0.085 0.000 0.641 16 G HN 0.565 nan 8.290 nan 0.000 0.527 17 L N 0.417 121.640 121.223 -0.001 0.000 2.640 17 L HA 0.422 4.762 4.340 -0.000 0.000 0.230 17 L C 1.702 178.573 176.870 0.002 0.000 1.123 17 L CA 0.605 55.458 54.840 0.022 0.000 0.900 17 L CB 0.386 42.480 42.059 0.058 0.000 1.146 17 L HN 0.438 nan 8.230 nan 0.000 0.484 18 S N 1.190 116.885 115.700 -0.007 0.000 3.628 18 S HA -0.195 4.275 4.470 -0.000 0.000 0.373 18 S C 0.118 174.725 174.600 0.012 0.000 0.968 18 S CA 0.562 58.761 58.200 -0.001 0.000 1.215 18 S CB -0.831 62.368 63.200 -0.001 0.000 0.912 18 S HN 0.346 nan 8.310 nan 0.000 0.495 19 M N 1.205 120.815 119.600 0.016 0.000 2.227 19 M HA 0.640 5.120 4.480 -0.000 0.000 0.335 19 M C 0.622 176.948 176.300 0.043 0.000 1.053 19 M CA 0.249 55.569 55.300 0.033 0.000 0.973 19 M CB 2.007 34.623 32.600 0.027 0.000 1.623 19 M HN 0.550 nan 8.290 nan 0.000 0.434 20 G N 2.111 110.954 108.800 0.072 0.000 2.324 20 G HA2 0.150 4.110 3.960 -0.000 0.000 0.293 20 G HA3 0.150 4.110 3.960 -0.000 0.000 0.293 20 G C -1.909 173.062 174.900 0.119 0.000 1.297 20 G CA -0.982 44.174 45.100 0.094 0.000 0.853 20 G HN 0.603 nan 8.290 nan 0.000 0.535 21 E N -0.957 119.321 120.200 0.130 0.000 2.313 21 E HA 0.520 4.870 4.350 -0.000 0.000 0.272 21 E C -0.753 175.887 176.600 0.068 0.000 1.038 21 E CA -0.657 55.805 56.400 0.102 0.000 0.863 21 E CB 2.517 32.279 29.700 0.103 0.000 1.060 21 E HN 0.249 nan 8.360 nan 0.000 0.402 22 V N 4.179 124.124 119.914 0.051 0.000 2.380 22 V HA 0.208 4.327 4.120 -0.000 0.000 0.286 22 V C -0.937 175.189 176.094 0.053 0.000 1.015 22 V CA -0.745 61.585 62.300 0.049 0.000 0.834 22 V CB 0.898 32.747 31.823 0.044 0.000 1.009 22 V HN 0.440 nan 8.190 nan 0.000 0.428 23 L N 3.804 125.067 121.223 0.067 0.000 2.346 23 L HA 0.562 4.902 4.340 -0.000 0.000 0.276 23 L C -0.296 176.653 176.870 0.132 0.000 1.006 23 L CA -0.731 54.158 54.840 0.081 0.000 0.817 23 L CB 1.362 43.460 42.059 0.065 0.000 1.272 23 L HN 0.677 nan 8.230 nan 0.000 0.421 24 H N 4.747 123.834 119.070 0.028 0.000 2.604 24 H HA 0.355 4.911 4.556 -0.000 0.000 0.306 24 H C -1.935 173.413 175.328 0.035 0.000 1.075 24 H CA -1.833 54.233 56.048 0.030 0.000 1.357 24 H CB 1.390 31.170 29.762 0.029 0.000 1.426 24 H HN 0.311 nan 8.280 nan 0.000 0.470 25 P HA -0.143 nan 4.420 nan 0.000 0.216 25 P C 1.041 178.197 177.300 -0.240 0.000 1.150 25 P CA 2.048 65.039 63.100 -0.182 0.000 0.837 25 P CB 0.154 31.776 31.700 -0.131 0.000 0.786 26 A N -1.051 121.483 122.820 -0.476 0.000 1.933 26 A HA -0.174 4.145 4.320 -0.000 0.000 0.218 26 A C 2.246 179.762 177.584 -0.112 0.000 1.175 26 A CA 2.286 54.161 52.037 -0.270 0.000 0.628 26 A CB -1.828 17.009 19.000 -0.271 0.000 0.814 26 A HN 0.148 nan 8.150 nan 0.000 0.444 27 T N -0.458 114.055 114.554 -0.068 0.000 2.777 27 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 27 T C 1.859 176.596 174.700 0.063 0.000 1.040 27 T CA 1.497 63.630 62.100 0.055 0.000 1.141 27 T CB -0.343 68.599 68.868 0.123 0.000 0.868 27 T HN 0.149 nan 8.240 nan 0.000 0.444 28 V N 1.408 121.355 119.914 0.055 0.000 2.407 28 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 28 V C 2.521 178.659 176.094 0.073 0.000 1.055 28 V CA 1.492 63.868 62.300 0.127 0.000 1.049 28 V CB -0.444 31.448 31.823 0.116 0.000 0.662 28 V HN 0.411 nan 8.190 nan 0.000 0.455 29 K N -0.111 120.285 120.400 -0.006 0.000 2.057 29 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 29 K C 2.202 178.775 176.600 -0.046 0.000 1.050 29 K CA 1.362 57.617 56.287 -0.054 0.000 0.935 29 K CB -0.218 32.248 32.500 -0.057 0.000 0.715 29 K HN 0.450 nan 8.250 nan 0.000 0.439 30 A N 1.343 124.162 122.820 -0.003 0.000 1.969 30 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 30 A C 1.806 179.415 177.584 0.042 0.000 1.169 30 A CA 1.252 53.299 52.037 0.016 0.000 0.635 30 A CB -0.145 18.875 19.000 0.034 0.000 0.810 30 A HN 0.228 nan 8.150 nan 0.000 0.445 31 K N -0.405 120.051 120.400 0.094 0.000 2.116 31 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 31 K C 1.982 178.641 176.600 0.098 0.000 1.052 31 K CA 1.083 57.484 56.287 0.190 0.000 0.952 31 K CB -0.097 32.611 32.500 0.346 0.000 0.729 31 K HN 0.355 nan 8.250 nan 0.000 0.446 32 K N 1.263 121.527 120.400 -0.227 0.000 2.103 32 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 32 K C 1.869 178.286 176.600 -0.304 0.000 1.048 32 K CA 1.480 57.320 56.287 -0.744 0.000 0.930 32 K CB 0.106 32.202 32.500 -0.673 0.000 0.716 32 K HN 0.155 nan 8.250 nan 0.000 0.444 33 E N -0.203 119.917 120.200 -0.133 0.000 2.076 33 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 33 E C 2.038 178.642 176.600 0.007 0.000 0.979 33 E CA 0.591 56.959 56.400 -0.055 0.000 0.807 33 E CB 0.089 29.771 29.700 -0.029 0.000 0.761 33 E HN 0.157 nan 8.360 nan 0.000 0.454 34 R N 0.960 121.484 120.500 0.039 0.000 2.091 34 R HA -0.185 4.154 4.340 -0.000 0.000 0.238 34 R C 0.939 177.312 176.300 0.121 0.000 1.136 34 R CA 1.926 58.076 56.100 0.084 0.000 0.959 34 R CB -0.059 30.299 30.300 0.097 0.000 0.856 34 R HN 0.087 nan 8.270 nan 0.000 0.437 35 D N 0.166 120.642 120.400 0.127 0.000 2.317 35 D HA -0.010 4.630 4.640 -0.000 0.000 0.211 35 D C 1.453 177.856 176.300 0.171 0.000 0.966 35 D CA 1.017 55.130 54.000 0.188 0.000 0.876 35 D CB 0.058 41.041 40.800 0.305 0.000 0.927 35 D HN 0.381 nan 8.370 nan 0.000 0.519 36 A N 0.490 123.360 122.820 0.083 0.000 2.172 36 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 36 A C 1.843 179.487 177.584 0.102 0.000 1.154 36 A CA 0.749 52.825 52.037 0.065 0.000 0.701 36 A CB -0.384 18.616 19.000 0.000 0.000 0.789 36 A HN 0.204 nan 8.150 nan 0.000 0.465 37 Q N -1.429 118.456 119.800 0.142 0.000 2.472 37 Q HA -0.038 4.301 4.340 -0.000 0.000 0.208 37 Q C -0.337 175.726 176.000 0.105 0.000 0.958 37 Q CA -0.234 55.657 55.803 0.146 0.000 0.932 37 Q CB -0.124 28.730 28.738 0.195 0.000 1.007 37 Q HN 0.643 nan 8.270 nan 0.000 0.508 38 Y N 3.282 123.511 120.300 -0.118 0.000 2.849 38 Y HA -0.021 4.529 4.550 -0.000 0.000 0.362 38 Y C -2.054 173.669 175.900 -0.296 0.000 1.320 38 Y CA -2.640 55.146 58.100 -0.524 0.000 1.678 38 Y CB -0.233 38.098 38.460 -0.216 0.000 1.220 38 Y HN 0.070 nan 8.280 nan 0.000 0.518 39 P HA 0.005 nan 4.420 nan 0.000 0.265 39 P C -2.452 174.825 177.300 -0.038 0.000 1.187 39 P CA -0.629 62.468 63.100 -0.006 0.000 0.766 39 P CB 0.065 31.793 31.700 0.046 0.000 0.820 40 P HA 0.104 nan 4.420 nan 0.000 0.274 40 P C -0.639 176.676 177.300 0.025 0.000 1.246 40 P CA -0.312 62.760 63.100 -0.047 0.000 0.795 40 P CB 0.460 32.140 31.700 -0.032 0.000 1.006 41 A N 2.204 125.050 122.820 0.044 0.000 2.520 41 A HA 0.167 4.487 4.320 -0.000 0.000 0.245 41 A C 0.630 178.241 177.584 0.044 0.000 1.072 41 A CA -0.262 51.855 52.037 0.133 0.000 0.761 41 A CB -0.891 18.110 19.000 0.002 0.000 1.004 41 A HN 0.507 nan 8.150 nan 0.000 0.499 42 L N 1.960 123.239 121.223 0.093 0.000 2.525 42 L HA 0.143 4.483 4.340 -0.000 0.000 0.278 42 L C 1.360 178.191 176.870 -0.064 0.000 1.218 42 L CA -0.015 54.830 54.840 0.007 0.000 0.878 42 L CB -0.058 42.021 42.059 0.033 0.000 1.127 42 L HN 0.907 nan 8.230 nan 0.000 0.492 43 A N 3.249 126.038 122.820 -0.050 0.000 2.632 43 A HA 0.222 4.541 4.320 -0.000 0.000 0.231 43 A C 0.605 178.143 177.584 -0.077 0.000 1.027 43 A CA 0.358 52.360 52.037 -0.058 0.000 0.759 43 A CB -0.073 18.905 19.000 -0.037 0.000 0.939 43 A HN 0.869 nan 8.150 nan 0.000 0.505 44 A N 1.973 124.743 122.820 -0.083 0.000 2.363 44 A HA 0.535 4.855 4.320 -0.000 0.000 0.270 44 A C 0.400 177.954 177.584 -0.051 0.000 1.121 44 A CA 0.195 52.179 52.037 -0.088 0.000 0.800 44 A CB 0.035 18.983 19.000 -0.086 0.000 1.052 44 A HN 2.190 nan 8.150 nan 0.000 0.493 45 V N 0.432 120.322 119.914 -0.039 0.000 2.630 45 V HA 0.587 4.707 4.120 -0.000 0.000 0.305 45 V C 0.044 176.133 176.094 -0.008 0.000 1.046 45 V CA -1.107 61.184 62.300 -0.014 0.000 0.934 45 V CB 1.307 33.132 31.823 0.003 0.000 1.003 45 V HN 0.927 nan 8.190 nan 0.000 0.451 46 K N 2.857 123.256 120.400 -0.002 0.000 2.270 46 K HA 0.610 4.930 4.320 -0.000 0.000 0.276 46 K C 0.369 176.975 176.600 0.011 0.000 1.023 46 K CA 0.036 56.323 56.287 0.001 0.000 0.955 46 K CB 1.359 33.859 32.500 -0.000 0.000 0.975 46 K HN 1.078 nan 8.250 nan 0.000 0.471 47 A N 4.690 127.519 122.820 0.014 0.000 3.168 47 A HA 0.132 4.451 4.320 -0.000 0.000 0.260 47 A C -0.854 176.741 177.584 0.018 0.000 1.598 47 A CA -0.570 51.481 52.037 0.023 0.000 1.285 47 A CB -0.509 18.507 19.000 0.027 0.000 1.149 47 A HN 0.758 nan 8.150 nan 0.000 0.630 48 E N 0.355 120.564 120.200 0.015 0.000 2.384 48 E HA 0.532 4.882 4.350 -0.000 0.000 0.266 48 E C 0.643 177.249 176.600 0.010 0.000 1.012 48 E CA 0.708 57.113 56.400 0.009 0.000 0.901 48 E CB 0.586 30.289 29.700 0.005 0.000 0.967 48 E HN 0.896 nan 8.360 nan 0.000 0.435 49 G N 1.926 110.728 108.800 0.003 0.000 2.340 49 G HA2 0.142 4.102 3.960 -0.000 0.000 0.527 49 G HA3 0.142 4.102 3.960 -0.000 0.000 0.527 49 G C -2.830 172.066 174.900 -0.006 0.000 1.381 49 G CA -1.207 43.890 45.100 -0.005 0.000 1.001 49 G HN 0.461 nan 8.290 nan 0.000 0.626 50 P HA 0.489 nan 4.420 nan 0.000 0.276 50 P C -2.489 174.805 177.300 -0.010 0.000 1.244 50 P CA -1.273 61.814 63.100 -0.021 0.000 0.801 50 P CB 0.174 31.846 31.700 -0.048 0.000 1.006 51 P HA -0.100 nan 4.420 nan 0.000 0.261 51 P C 1.111 178.409 177.300 -0.003 0.000 1.173 51 P CA 0.254 63.367 63.100 0.022 0.000 0.760 51 P CB 0.203 31.919 31.700 0.027 0.000 0.783 52 V N 1.330 121.256 119.914 0.019 0.000 3.078 52 V HA -0.204 3.916 4.120 -0.000 0.000 0.265 52 V C 1.627 177.725 176.094 0.005 0.000 1.122 52 V CA 1.918 64.216 62.300 -0.003 0.000 1.141 52 V CB -1.677 30.165 31.823 0.031 0.000 0.735 52 V HN 0.524 nan 8.190 nan 0.000 0.498 53 S N 0.401 116.113 115.700 0.021 0.000 2.382 53 S HA -0.291 4.179 4.470 -0.000 0.000 0.228 53 S C 1.902 176.504 174.600 0.003 0.000 1.027 53 S CA 1.746 59.963 58.200 0.028 0.000 0.991 53 S CB -0.539 62.684 63.200 0.039 0.000 0.823 53 S HN 0.727 nan 8.310 nan 0.000 0.469 54 Q N 0.863 120.650 119.800 -0.021 0.000 1.969 54 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 54 Q C 2.513 178.461 176.000 -0.088 0.000 0.978 54 Q CA 1.597 57.375 55.803 -0.042 0.000 0.830 54 Q CB -0.608 28.104 28.738 -0.043 0.000 0.896 54 Q HN 0.432 nan 8.270 nan 0.000 0.431 55 V N 0.144 119.962 119.914 -0.159 0.000 2.219 55 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 55 V C 1.021 176.904 176.094 -0.353 0.000 1.053 55 V CA 1.663 63.771 62.300 -0.320 0.000 1.009 55 V CB -0.685 30.817 31.823 -0.534 0.000 0.636 55 V HN 0.216 nan 8.190 nan 0.000 0.445 56 Y N -0.162 120.058 120.300 -0.134 0.000 2.344 56 Y HA 0.311 4.861 4.550 -0.000 0.000 0.330 56 Y C 1.445 177.301 175.900 -0.075 0.000 1.330 56 Y CA -0.460 57.561 58.100 -0.132 0.000 1.479 56 Y CB 0.465 38.777 38.460 -0.247 0.000 1.428 56 Y HN -0.102 nan 8.280 nan 0.000 0.544 57 K N -0.192 120.301 120.400 0.155 0.000 2.216 57 K HA 0.024 4.344 4.320 -0.000 0.000 0.207 57 K C 0.373 177.030 176.600 0.095 0.000 1.041 57 K CA 0.700 57.042 56.287 0.091 0.000 0.966 57 K CB 0.043 32.589 32.500 0.077 0.000 0.955 57 K HN 0.332 nan 8.250 nan 0.000 0.468 58 N N 1.277 120.051 118.700 0.123 0.000 2.671 58 N HA 0.096 4.836 4.740 -0.000 0.000 0.303 58 N C -1.713 173.915 175.510 0.198 0.000 1.351 58 N CA -0.105 53.034 53.050 0.148 0.000 0.991 58 N CB 0.560 39.137 38.487 0.150 0.000 1.307 58 N HN -0.174 nan 8.380 nan 0.000 0.512 59 V N 1.964 121.965 119.914 0.146 0.000 2.313 59 V HA 0.298 4.418 4.120 -0.000 0.000 0.278 59 V C 0.909 177.091 176.094 0.146 0.000 1.017 59 V CA -0.480 61.914 62.300 0.157 0.000 0.823 59 V CB 1.443 33.308 31.823 0.070 0.000 1.010 59 V HN 0.279 nan 8.190 nan 0.000 0.443 60 K N 2.754 123.248 120.400 0.157 0.000 2.262 60 K HA 0.112 4.432 4.320 -0.000 0.000 0.200 60 K C 1.492 178.164 176.600 0.121 0.000 1.058 60 K CA 0.681 57.044 56.287 0.126 0.000 0.974 60 K CB 0.485 33.057 32.500 0.121 0.000 0.910 60 K HN 0.517 nan 8.250 nan 0.000 0.484 61 V N 1.763 121.755 119.914 0.131 0.000 2.341 61 V HA -0.045 4.075 4.120 -0.000 0.000 0.240 61 V C 1.904 178.082 176.094 0.139 0.000 1.035 61 V CA 1.058 63.429 62.300 0.118 0.000 1.033 61 V CB -0.278 31.602 31.823 0.096 0.000 0.678 61 V HN 0.144 nan 8.190 nan 0.000 0.464 62 L N 1.335 122.673 121.223 0.192 0.000 2.672 62 L HA 0.260 4.600 4.340 -0.000 0.000 0.236 62 L C 2.215 179.256 176.870 0.285 0.000 1.186 62 L CA 0.462 55.445 54.840 0.238 0.000 0.977 62 L CB -0.853 41.355 42.059 0.248 0.000 1.203 62 L HN 0.416 nan 8.230 nan 0.000 0.448 63 G N 1.564 110.482 108.800 0.198 0.000 2.462 63 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 63 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 63 G C 1.339 176.313 174.900 0.123 0.000 1.121 63 G CA 0.963 46.150 45.100 0.145 0.000 0.758 63 G HN 0.636 nan 8.290 nan 0.000 0.559 64 N N 0.121 118.895 118.700 0.125 0.000 2.515 64 N HA 0.049 4.789 4.740 -0.000 0.000 0.185 64 N C 0.779 176.356 175.510 0.113 0.000 1.109 64 N CA -0.057 53.053 53.050 0.099 0.000 0.903 64 N CB -0.344 38.193 38.487 0.084 0.000 0.969 64 N HN 0.271 nan 8.380 nan 0.000 0.450 65 L N 1.648 122.972 121.223 0.167 0.000 2.426 65 L HA 0.140 4.480 4.340 -0.000 0.000 0.271 65 L C 0.887 177.854 176.870 0.162 0.000 1.169 65 L CA -0.500 54.453 54.840 0.187 0.000 0.836 65 L CB 0.604 42.842 42.059 0.298 0.000 1.112 65 L HN 0.190 nan 8.230 nan 0.000 0.465 66 T N -1.602 113.027 114.554 0.126 0.000 2.855 66 T HA -0.021 4.329 4.350 -0.000 0.000 0.314 66 T C 1.013 175.808 174.700 0.158 0.000 1.077 66 T CA -0.357 61.804 62.100 0.101 0.000 1.095 66 T CB 1.066 69.976 68.868 0.069 0.000 0.987 66 T HN 0.762 nan 8.240 nan 0.000 0.546 67 E N 1.252 121.523 120.200 0.118 0.000 2.065 67 E HA -0.247 4.103 4.350 -0.000 0.000 0.201 67 E C 2.355 179.092 176.600 0.230 0.000 1.016 67 E CA 1.610 58.122 56.400 0.186 0.000 0.818 67 E CB -0.681 29.050 29.700 0.052 0.000 0.749 67 E HN 0.842 nan 8.360 nan 0.000 0.453 68 A N 0.719 123.624 122.820 0.140 0.000 1.877 68 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 68 A C 1.953 179.611 177.584 0.124 0.000 1.186 68 A CA 1.789 53.896 52.037 0.115 0.000 0.620 68 A CB -0.615 18.424 19.000 0.066 0.000 0.822 68 A HN 0.364 nan 8.150 nan 0.000 0.443 69 E N -1.378 118.898 120.200 0.127 0.000 2.070 69 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 69 E C 1.775 178.474 176.600 0.165 0.000 1.004 69 E CA 1.502 57.974 56.400 0.120 0.000 0.805 69 E CB -0.318 29.453 29.700 0.118 0.000 0.744 69 E HN 0.695 nan 8.360 nan 0.000 0.451 70 F N 1.275 121.267 119.950 0.071 0.000 2.102 70 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 70 F C 1.930 177.737 175.800 0.011 0.000 1.105 70 F CA 1.330 59.362 58.000 0.052 0.000 1.239 70 F CB -0.029 39.020 39.000 0.082 0.000 0.991 70 F HN -0.087 nan 8.300 nan 0.000 0.474 71 L N -0.181 121.204 121.223 0.270 0.000 2.201 71 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 71 L C 2.544 179.415 176.870 0.003 0.000 1.105 71 L CA 1.121 56.033 54.840 0.120 0.000 0.775 71 L CB -0.734 41.418 42.059 0.155 0.000 0.913 71 L HN 0.121 nan 8.230 nan 0.000 0.440 72 R N 0.202 120.717 120.500 0.024 0.000 2.073 72 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 72 R C 2.243 178.528 176.300 -0.024 0.000 1.134 72 R CA 2.107 58.212 56.100 0.008 0.000 0.952 72 R CB -0.322 29.999 30.300 0.035 0.000 0.850 72 R HN 0.192 nan 8.270 nan 0.000 0.433 73 T N 1.238 115.759 114.554 -0.056 0.000 2.652 73 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 73 T C 1.798 176.330 174.700 -0.281 0.000 1.039 73 T CA 1.605 63.619 62.100 -0.144 0.000 1.153 73 T CB -0.111 68.632 68.868 -0.208 0.000 0.863 73 T HN 0.182 nan 8.240 nan 0.000 0.428 74 M N 1.274 120.682 119.600 -0.319 0.000 2.267 74 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 74 M C 2.376 178.554 176.300 -0.202 0.000 1.063 74 M CA 1.378 56.519 55.300 -0.265 0.000 1.090 74 M CB -1.533 30.936 32.600 -0.219 0.000 1.392 74 M HN 0.296 nan 8.290 nan 0.000 0.422 75 T N 0.714 115.154 114.554 -0.191 0.000 2.812 75 T HA 0.037 4.387 4.350 -0.000 0.000 0.264 75 T C 1.966 176.462 174.700 -0.340 0.000 1.042 75 T CA 1.355 63.341 62.100 -0.190 0.000 1.140 75 T CB -0.245 68.550 68.868 -0.122 0.000 0.870 75 T HN 0.461 nan 8.240 nan 0.000 0.445 76 A N 1.544 124.062 122.820 -0.503 0.000 1.877 76 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 76 A C 2.300 179.155 177.584 -1.214 0.000 1.186 76 A CA 1.217 52.591 52.037 -1.105 0.000 0.620 76 A CB -0.912 17.177 19.000 -1.518 0.000 0.822 76 A HN 0.485 nan 8.150 nan 0.000 0.443 77 I N -0.355 119.807 120.570 -0.680 0.000 2.151 77 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 77 I C 2.568 178.579 176.117 -0.176 0.000 1.080 77 I CA 1.974 63.121 61.300 -0.254 0.000 1.339 77 I CB -0.691 37.214 38.000 -0.160 0.000 1.039 77 I HN 0.288 nan 8.210 nan 0.000 0.409 78 T N -0.419 114.012 114.554 -0.204 0.000 2.821 78 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 78 T C 1.795 176.431 174.700 -0.108 0.000 1.046 78 T CA 1.365 63.396 62.100 -0.115 0.000 1.139 78 T CB -0.203 68.612 68.868 -0.088 0.000 0.871 78 T HN 0.428 nan 8.240 nan 0.000 0.454 79 E N -0.829 119.248 120.200 -0.206 0.000 2.285 79 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 79 E C 1.569 178.200 176.600 0.051 0.000 0.997 79 E CA 0.618 56.931 56.400 -0.144 0.000 0.845 79 E CB 0.083 29.613 29.700 -0.282 0.000 0.782 79 E HN 0.548 nan 8.360 nan 0.000 0.491 80 W N -0.222 121.104 121.300 0.042 0.000 2.539 80 W HA 0.058 4.718 4.660 0.000 0.000 0.281 80 W C 1.899 178.456 176.519 0.063 0.000 1.220 80 W CA 0.189 57.629 57.345 0.158 0.000 1.332 80 W CB -0.328 29.206 29.460 0.123 0.000 1.095 80 W HN -0.013 nan 8.180 nan 0.000 0.571 81 V N -0.094 119.911 119.914 0.150 0.000 2.721 81 V HA 0.007 4.127 4.120 -0.000 0.000 0.236 81 V C 1.180 177.205 176.094 -0.115 0.000 1.116 81 V CA 1.536 63.794 62.300 -0.068 0.000 1.148 81 V CB -0.545 31.121 31.823 -0.261 0.000 0.886 81 V HN 0.058 nan 8.190 nan 0.000 0.490 82 S N 0.421 116.040 115.700 -0.134 0.000 2.256 82 S HA 0.316 4.786 4.470 -0.000 0.000 0.210 82 S C -1.475 173.059 174.600 -0.110 0.000 1.329 82 S CA -0.899 57.164 58.200 -0.229 0.000 1.267 82 S CB 0.713 63.719 63.200 -0.323 0.000 1.086 82 S HN 0.365 nan 8.310 nan 0.000 0.468 83 P HA -0.144 nan 4.420 nan 0.000 0.216 83 P C 1.228 178.515 177.300 -0.022 0.000 1.153 83 P CA 1.210 64.297 63.100 -0.021 0.000 0.844 83 P CB 0.085 31.796 31.700 0.019 0.000 0.787 84 Q N -0.209 119.571 119.800 -0.033 0.000 2.297 84 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 84 Q C 1.684 177.677 176.000 -0.013 0.000 0.962 84 Q CA 1.150 56.941 55.803 -0.019 0.000 0.879 84 Q CB -0.175 28.550 28.738 -0.022 0.000 0.947 84 Q HN 0.375 nan 8.270 nan 0.000 0.462 85 E N -0.135 120.046 120.200 -0.032 0.000 2.216 85 E HA 0.156 4.506 4.350 -0.000 0.000 0.192 85 E C 0.704 177.340 176.600 0.061 0.000 0.973 85 E CA 0.630 57.045 56.400 0.025 0.000 0.851 85 E CB 0.360 30.071 29.700 0.018 0.000 0.804 85 E HN 0.370 nan 8.360 nan 0.000 0.477 86 G N -0.265 108.556 108.800 0.036 0.000 2.757 86 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.638 86 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.638 86 G C 0.996 175.947 174.900 0.085 0.000 1.344 86 G CA -0.602 44.525 45.100 0.045 0.000 0.855 86 G HN 0.210 nan 8.290 nan 0.000 0.537 87 C N -0.126 119.224 119.300 0.083 0.000 2.396 87 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 87 C C 3.238 178.341 174.990 0.188 0.000 1.231 87 C CA 2.415 61.517 59.018 0.141 0.000 1.775 87 C CB -1.810 26.002 27.740 0.119 0.000 2.036 87 C HN 1.153 nan 8.230 nan 0.000 0.484 88 T N -1.513 113.125 114.554 0.141 0.000 2.977 88 T HA -0.216 4.134 4.350 -0.000 0.000 0.271 88 T C 1.446 176.189 174.700 0.072 0.000 1.105 88 T CA 1.164 63.333 62.100 0.115 0.000 1.116 88 T CB -0.599 68.319 68.868 0.083 0.000 0.878 88 T HN 0.572 nan 8.240 nan 0.000 0.509 89 Y N 1.368 121.660 120.300 -0.013 0.000 2.193 89 Y HA -0.234 4.316 4.550 -0.000 0.000 0.285 89 Y C 2.300 178.130 175.900 -0.117 0.000 1.166 89 Y CA 0.622 58.685 58.100 -0.062 0.000 1.181 89 Y CB -0.564 37.856 38.460 -0.067 0.000 0.976 89 Y HN 0.353 nan 8.280 nan 0.000 0.520 90 C N -2.032 117.178 119.300 -0.150 0.000 2.964 90 C HA 0.239 4.698 4.460 -0.000 0.000 0.358 90 C C 0.449 175.273 174.990 -0.277 0.000 1.289 90 C CA -0.434 58.420 59.018 -0.274 0.000 1.856 90 C CB -0.605 26.965 27.740 -0.283 0.000 2.488 90 C HN 0.287 nan 8.230 nan 0.000 0.604 91 H N 1.271 120.371 119.070 0.051 0.000 2.479 91 H HA 0.311 4.867 4.556 -0.000 0.000 0.335 91 H C -1.118 174.222 175.328 0.020 0.000 1.142 91 H CA -0.016 56.082 56.048 0.084 0.000 1.234 91 H CB 1.014 30.828 29.762 0.086 0.000 1.503 91 H HN 0.199 nan 8.280 nan 0.000 0.510 92 D N 1.208 121.688 120.400 0.134 0.000 2.383 92 D HA -0.044 4.596 4.640 -0.000 0.000 0.252 92 D C 1.321 177.675 176.300 0.090 0.000 1.166 92 D CA 0.148 54.188 54.000 0.068 0.000 0.879 92 D CB 0.741 41.556 40.800 0.025 0.000 1.164 92 D HN 0.574 nan 8.370 nan 0.000 0.462 93 E N 2.741 122.978 120.200 0.063 0.000 2.169 93 E HA -0.327 4.023 4.350 -0.000 0.000 0.202 93 E C 0.522 177.148 176.600 0.043 0.000 1.016 93 E CA 1.540 57.972 56.400 0.054 0.000 0.817 93 E CB 0.166 29.888 29.700 0.037 0.000 0.736 93 E HN 0.555 nan 8.360 nan 0.000 0.462 94 N N -0.665 118.057 118.700 0.036 0.000 2.294 94 N HA 0.026 4.766 4.740 -0.000 0.000 0.186 94 N C -0.529 174.998 175.510 0.029 0.000 1.107 94 N CA -0.082 52.984 53.050 0.027 0.000 0.884 94 N CB 0.683 39.181 38.487 0.019 0.000 1.030 94 N HN -0.077 nan 8.380 nan 0.000 0.482 95 N N 0.666 119.389 118.700 0.038 0.000 2.480 95 N HA 0.251 4.991 4.740 -0.000 0.000 0.289 95 N C -0.280 175.277 175.510 0.079 0.000 1.073 95 N CA -0.219 52.856 53.050 0.041 0.000 0.885 95 N CB 1.314 39.812 38.487 0.020 0.000 1.421 95 N HN -0.061 nan 8.380 nan 0.000 0.503 96 L N 1.532 122.804 121.223 0.081 0.000 2.529 96 L HA 0.244 4.584 4.340 -0.000 0.000 0.223 96 L C 1.771 178.799 176.870 0.263 0.000 1.113 96 L CA 0.391 55.310 54.840 0.132 0.000 0.861 96 L CB 0.001 42.000 42.059 -0.100 0.000 1.012 96 L HN 0.534 nan 8.230 nan 0.000 0.461 97 A N -0.606 122.295 122.820 0.135 0.000 2.208 97 A HA -0.024 4.296 4.320 -0.000 0.000 0.209 97 A C 1.357 178.870 177.584 -0.117 0.000 1.161 97 A CA 0.205 52.298 52.037 0.094 0.000 0.782 97 A CB -0.138 18.901 19.000 0.065 0.000 0.816 97 A HN 0.242 nan 8.150 nan 0.000 0.477 98 S N 0.649 116.280 115.700 -0.116 0.000 2.488 98 S HA 0.103 4.573 4.470 -0.000 0.000 0.278 98 S C 0.531 174.778 174.600 -0.588 0.000 1.259 98 S CA -0.275 57.781 58.200 -0.241 0.000 1.061 98 S CB 0.150 63.289 63.200 -0.101 0.000 0.910 98 S HN 0.523 nan 8.310 nan 0.000 0.491 99 E N 3.971 123.799 120.200 -0.620 0.000 2.403 99 E HA 0.125 4.475 4.350 -0.000 0.000 0.188 99 E C 1.758 178.203 176.600 -0.258 0.000 1.056 99 E CA 0.148 56.153 56.400 -0.660 0.000 0.892 99 E CB -0.014 29.442 29.700 -0.407 0.000 1.049 99 E HN 0.784 nan 8.360 nan 0.000 0.465 100 A N 1.887 124.588 122.820 -0.197 0.000 1.948 100 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 100 A C 1.091 178.639 177.584 -0.060 0.000 1.177 100 A CA 1.153 53.132 52.037 -0.096 0.000 0.636 100 A CB -0.067 18.889 19.000 -0.074 0.000 0.815 100 A HN 0.053 nan 8.150 nan 0.000 0.449 101 K N -0.411 119.936 120.400 -0.088 0.000 2.130 101 K HA 0.357 4.677 4.320 -0.000 0.000 0.268 101 K C 0.581 177.129 176.600 -0.085 0.000 0.983 101 K CA -0.156 56.064 56.287 -0.112 0.000 0.893 101 K CB 0.892 33.257 32.500 -0.224 0.000 1.066 101 K HN 0.428 nan 8.250 nan 0.000 0.450 102 Y N 1.286 121.555 120.300 -0.050 0.000 2.224 102 Y HA -0.065 4.485 4.550 -0.000 0.000 0.289 102 Y C -1.136 174.766 175.900 0.004 0.000 1.146 102 Y CA 0.548 58.642 58.100 -0.010 0.000 1.182 102 Y CB -1.768 36.689 38.460 -0.006 0.000 0.983 102 Y HN 0.456 nan 8.280 nan 0.000 0.524 103 P HA -0.240 nan 4.420 nan 0.000 0.217 103 P C 1.235 178.450 177.300 -0.142 0.000 1.148 103 P CA 1.975 64.824 63.100 -0.419 0.000 0.834 103 P CB -0.345 30.968 31.700 -0.645 0.000 0.783 104 Y N 0.854 121.008 120.300 -0.243 0.000 2.070 104 Y HA -0.244 4.306 4.550 -0.000 0.000 0.280 104 Y C 2.170 178.031 175.900 -0.065 0.000 1.148 104 Y CA 1.968 59.961 58.100 -0.179 0.000 1.125 104 Y CB -0.998 37.354 38.460 -0.180 0.000 0.975 104 Y HN -0.151 nan 8.280 nan 0.000 0.492 105 V N -2.565 117.507 119.914 0.264 0.000 2.548 105 V HA -0.124 3.996 4.120 -0.000 0.000 0.249 105 V C 1.989 178.159 176.094 0.126 0.000 1.055 105 V CA 1.559 63.994 62.300 0.225 0.000 1.065 105 V CB -1.247 30.698 31.823 0.204 0.000 0.681 105 V HN 0.261 nan 8.190 nan 0.000 0.462 106 V N 1.503 121.495 119.914 0.130 0.000 2.261 106 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 106 V C 3.217 179.358 176.094 0.078 0.000 1.047 106 V CA 2.380 64.761 62.300 0.134 0.000 1.015 106 V CB -1.522 30.423 31.823 0.203 0.000 0.642 106 V HN 0.653 nan 8.190 nan 0.000 0.446 107 A N -0.283 122.544 122.820 0.011 0.000 1.948 107 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 107 A C 2.423 179.970 177.584 -0.061 0.000 1.177 107 A CA 2.261 54.267 52.037 -0.050 0.000 0.636 107 A CB -0.647 18.271 19.000 -0.137 0.000 0.815 107 A HN 0.472 nan 8.150 nan 0.000 0.449 108 R N -0.986 119.465 120.500 -0.081 0.000 2.073 108 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 108 R C 2.413 178.738 176.300 0.042 0.000 1.134 108 R CA 1.785 57.856 56.100 -0.048 0.000 0.952 108 R CB -0.211 30.083 30.300 -0.010 0.000 0.850 108 R HN 0.410 nan 8.270 nan 0.000 0.433 109 R N 0.505 121.054 120.500 0.081 0.000 2.115 109 R HA 0.002 4.342 4.340 -0.000 0.000 0.230 109 R C 2.085 178.484 176.300 0.164 0.000 1.111 109 R CA 1.551 57.730 56.100 0.132 0.000 0.976 109 R CB -0.291 30.092 30.300 0.138 0.000 0.870 109 R HN 0.239 nan 8.270 nan 0.000 0.445 110 M N -0.312 119.359 119.600 0.118 0.000 2.254 110 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 110 M C 2.070 178.413 176.300 0.073 0.000 1.066 110 M CA 1.137 56.499 55.300 0.103 0.000 1.123 110 M CB -0.394 32.262 32.600 0.094 0.000 1.388 110 M HN 0.177 nan 8.290 nan 0.000 0.425 111 L N 0.033 121.289 121.223 0.056 0.000 2.046 111 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 111 L C 2.350 179.268 176.870 0.081 0.000 1.077 111 L CA 1.406 56.277 54.840 0.052 0.000 0.747 111 L CB -0.408 41.667 42.059 0.026 0.000 0.896 111 L HN 0.348 nan 8.230 nan 0.000 0.432 112 E N -0.400 119.870 120.200 0.116 0.000 2.031 112 E HA -0.293 4.057 4.350 -0.000 0.000 0.193 112 E C 2.180 178.890 176.600 0.183 0.000 0.994 112 E CA 1.575 58.075 56.400 0.168 0.000 0.800 112 E CB -0.137 29.689 29.700 0.211 0.000 0.752 112 E HN 0.377 nan 8.360 nan 0.000 0.447 113 M N 0.569 120.268 119.600 0.165 0.000 2.080 113 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 113 M C 2.110 178.324 176.300 -0.143 0.000 1.068 113 M CA 1.794 56.972 55.300 -0.204 0.000 1.109 113 M CB -0.240 32.203 32.600 -0.263 0.000 1.342 113 M HN 0.051 nan 8.290 nan 0.000 0.405 114 T N 0.764 115.297 114.554 -0.035 0.000 2.665 114 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 114 T C 1.679 176.393 174.700 0.023 0.000 1.035 114 T CA 2.065 64.160 62.100 -0.008 0.000 1.151 114 T CB -0.390 68.488 68.868 0.017 0.000 0.862 114 T HN 0.503 nan 8.240 nan 0.000 0.438 115 R N 0.902 121.432 120.500 0.050 0.000 2.152 115 R HA 0.100 4.440 4.340 -0.000 0.000 0.232 115 R C 2.739 179.080 176.300 0.070 0.000 1.117 115 R CA 1.028 57.168 56.100 0.066 0.000 0.981 115 R CB -0.409 29.939 30.300 0.080 0.000 0.870 115 R HN 0.373 nan 8.270 nan 0.000 0.451 116 A N 1.461 124.324 122.820 0.071 0.000 1.845 116 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 116 A C 2.146 179.812 177.584 0.135 0.000 1.195 116 A CA 1.239 53.336 52.037 0.100 0.000 0.616 116 A CB -0.545 18.516 19.000 0.103 0.000 0.832 116 A HN 0.167 nan 8.150 nan 0.000 0.443 117 I N 0.361 121.004 120.570 0.121 0.000 2.145 117 I HA -0.325 3.844 4.170 -0.000 0.000 0.244 117 I C 1.839 178.061 176.117 0.175 0.000 1.075 117 I CA 1.521 62.944 61.300 0.206 0.000 1.332 117 I CB -0.452 37.593 38.000 0.075 0.000 1.033 117 I HN 0.329 nan 8.210 nan 0.000 0.410 118 N N -0.225 118.534 118.700 0.097 0.000 2.457 118 N HA -0.063 4.677 4.740 -0.000 0.000 0.180 118 N C 1.630 177.171 175.510 0.051 0.000 1.050 118 N CA 1.199 54.293 53.050 0.073 0.000 0.906 118 N CB -0.037 38.486 38.487 0.060 0.000 0.968 118 N HN 0.380 nan 8.380 nan 0.000 0.445 119 T N -0.097 114.481 114.554 0.041 0.000 3.042 119 T HA 0.155 4.505 4.350 -0.000 0.000 0.245 119 T C 1.226 175.889 174.700 -0.062 0.000 1.029 119 T CA 0.335 62.436 62.100 0.001 0.000 1.120 119 T CB 0.281 69.156 68.868 0.013 0.000 0.917 119 T HN 0.132 nan 8.240 nan 0.000 0.467 120 N N -0.611 118.026 118.700 -0.104 0.000 2.273 120 N HA 0.145 4.885 4.740 -0.000 0.000 0.192 120 N C -0.181 174.962 175.510 -0.611 0.000 1.132 120 N CA 0.117 52.965 53.050 -0.336 0.000 0.887 120 N CB 0.336 38.596 38.487 -0.379 0.000 1.048 120 N HN 0.431 nan 8.380 nan 0.000 0.490 121 W N 0.844 122.148 121.300 0.007 0.000 2.616 121 W HA 0.314 4.974 4.660 -0.000 0.000 0.419 121 W C 1.212 177.727 176.519 -0.006 0.000 0.835 121 W CA -0.373 56.984 57.345 0.021 0.000 2.483 121 W CB 0.361 29.859 29.460 0.064 0.000 1.289 121 W HN -0.156 nan 8.180 nan 0.000 0.755 122 T N 0.324 114.892 114.554 0.023 0.000 2.833 122 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 122 T C 1.974 176.626 174.700 -0.081 0.000 1.054 122 T CA 1.429 63.514 62.100 -0.025 0.000 1.135 122 T CB 0.100 68.918 68.868 -0.084 0.000 0.869 122 T HN 0.181 nan 8.240 nan 0.000 0.466 123 Q N -0.573 119.095 119.800 -0.221 0.000 2.436 123 Q HA -0.063 4.277 4.340 -0.000 0.000 0.209 123 Q C 1.601 177.510 176.000 -0.152 0.000 0.965 123 Q CA 1.007 56.539 55.803 -0.451 0.000 0.910 123 Q CB 0.045 27.969 28.738 -1.357 0.000 0.980 123 Q HN 0.644 nan 8.270 nan 0.000 0.491 124 H N -0.545 118.559 119.070 0.057 0.000 2.368 124 H HA -0.007 4.549 4.556 -0.000 0.000 0.311 124 H C 1.770 177.178 175.328 0.133 0.000 1.042 124 H CA 1.370 57.532 56.048 0.189 0.000 1.377 124 H CB 0.203 30.132 29.762 0.277 0.000 1.473 124 H HN 0.021 nan 8.280 nan 0.000 0.593 125 V N -1.457 118.524 119.914 0.111 0.000 3.306 125 V HA 0.377 4.497 4.120 -0.000 0.000 0.264 125 V C 1.547 177.639 176.094 -0.002 0.000 1.149 125 V CA 0.696 63.017 62.300 0.035 0.000 1.143 125 V CB -0.981 30.911 31.823 0.115 0.000 0.767 125 V HN 0.738 nan 8.190 nan 0.000 0.476 126 A N 0.673 123.491 122.820 -0.004 0.000 5.479 126 A HA -0.357 3.962 4.320 -0.000 0.000 0.301 126 A C 1.244 178.828 177.584 -0.000 0.000 1.961 126 A CA 1.836 53.862 52.037 -0.018 0.000 0.716 126 A CB -1.774 17.210 19.000 -0.027 0.000 1.266 126 A HN 0.537 nan 8.150 nan 0.000 0.372 127 Q N -0.433 119.368 119.800 0.002 0.000 2.198 127 Q HA 0.179 4.519 4.340 -0.000 0.000 0.209 127 Q C 1.656 177.669 176.000 0.022 0.000 0.848 127 Q CA 1.020 56.830 55.803 0.012 0.000 0.974 127 Q CB 0.340 29.082 28.738 0.008 0.000 1.115 127 Q HN 0.816 nan 8.270 nan 0.000 0.494 128 T N -0.677 113.890 114.554 0.020 0.000 2.852 128 T HA 0.153 4.503 4.350 -0.000 0.000 0.256 128 T C 0.822 175.546 174.700 0.040 0.000 1.038 128 T CA 0.939 63.057 62.100 0.031 0.000 1.141 128 T CB -0.117 68.762 68.868 0.019 0.000 0.869 128 T HN 0.549 nan 8.240 nan 0.000 0.439 129 G N 1.208 110.027 108.800 0.032 0.000 2.880 129 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.617 129 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.617 129 G C -0.193 174.721 174.900 0.022 0.000 1.493 129 G CA -0.468 44.655 45.100 0.039 0.000 0.916 129 G HN 1.115 nan 8.290 nan 0.000 0.553 130 V N -1.785 118.133 119.914 0.006 0.000 3.096 130 V HA 1.029 5.149 4.120 -0.000 0.000 0.319 130 V C 0.634 176.680 176.094 -0.080 0.000 1.103 130 V CA 0.591 62.865 62.300 -0.044 0.000 1.016 130 V CB 1.798 33.585 31.823 -0.060 0.000 1.090 130 V HN 2.298 nan 8.190 nan 0.000 0.449 131 T N -2.027 112.411 114.554 -0.192 0.000 2.831 131 T HA 0.341 4.691 4.350 -0.000 0.000 0.287 131 T C 0.965 175.446 174.700 -0.366 0.000 1.070 131 T CA 0.134 62.003 62.100 -0.386 0.000 1.010 131 T CB 0.908 69.259 68.868 -0.861 0.000 1.264 131 T HN 0.899 nan 8.240 nan 0.000 0.532 132 C N -0.466 118.616 119.300 -0.364 0.000 2.411 132 C HA -0.045 4.415 4.460 -0.000 0.000 0.279 132 C C 2.242 177.164 174.990 -0.113 0.000 1.288 132 C CA 0.656 59.627 59.018 -0.079 0.000 1.764 132 C CB -1.969 25.854 27.740 0.139 0.000 1.974 132 C HN 0.855 nan 8.230 nan 0.000 0.498 133 Y N 2.404 122.342 120.300 -0.603 0.000 2.333 133 Y HA -0.198 4.352 4.550 -0.000 0.000 0.290 133 Y C 2.485 178.137 175.900 -0.413 0.000 1.144 133 Y CA 1.928 59.737 58.100 -0.485 0.000 1.228 133 Y CB -0.623 37.349 38.460 -0.814 0.000 0.985 133 Y HN 0.327 nan 8.280 nan 0.000 0.542 134 T N -0.974 113.348 114.554 -0.387 0.000 2.720 134 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 134 T C 1.954 176.470 174.700 -0.306 0.000 1.037 134 T CA 1.712 63.603 62.100 -0.348 0.000 1.144 134 T CB -0.848 67.875 68.868 -0.241 0.000 0.864 134 T HN 0.472 nan 8.240 nan 0.000 0.444 135 C N -0.009 119.145 119.300 -0.243 0.000 2.541 135 C HA 0.129 4.589 4.460 -0.000 0.000 0.284 135 C C 2.609 177.413 174.990 -0.310 0.000 1.341 135 C CA -0.259 58.610 59.018 -0.248 0.000 1.732 135 C CB -0.949 26.642 27.740 -0.249 0.000 2.126 135 C HN 0.606 nan 8.230 nan 0.000 0.505 136 H N 0.797 119.725 119.070 -0.236 0.000 2.428 136 H HA 0.019 4.575 4.556 -0.000 0.000 0.296 136 H C 0.563 175.713 175.328 -0.297 0.000 1.062 136 H CA 0.769 56.698 56.048 -0.198 0.000 1.350 136 H CB -0.027 29.672 29.762 -0.105 0.000 1.403 136 H HN 0.304 nan 8.280 nan 0.000 0.533 137 R N -0.347 119.848 120.500 -0.508 0.000 3.405 137 R HA -0.180 4.159 4.340 -0.000 0.000 0.258 137 R C 1.049 177.199 176.300 -0.251 0.000 1.030 137 R CA 0.762 56.407 56.100 -0.760 0.000 0.691 137 R CB -2.774 27.262 30.300 -0.440 0.000 1.093 137 R HN 0.783 nan 8.270 nan 0.000 0.448 138 G N -1.351 107.433 108.800 -0.026 0.000 2.143 138 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.248 138 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.248 138 G C 0.168 175.089 174.900 0.036 0.000 0.991 138 G CA 0.982 46.157 45.100 0.126 0.000 0.689 138 G HN 1.030 nan 8.290 nan 0.000 0.522 139 T N -4.075 110.488 114.554 0.016 0.000 2.903 139 T HA 0.713 5.063 4.350 -0.000 0.000 0.299 139 T C -1.730 173.002 174.700 0.054 0.000 1.093 139 T CA -1.091 60.998 62.100 -0.018 0.000 1.002 139 T CB 3.196 72.044 68.868 -0.033 0.000 1.127 139 T HN -0.144 nan 8.240 nan 0.000 0.488 140 P HA 0.053 nan 4.420 nan 0.000 0.215 140 P C 0.472 177.928 177.300 0.258 0.000 1.157 140 P CA 0.221 63.335 63.100 0.024 0.000 0.863 140 P CB 0.011 31.581 31.700 -0.218 0.000 0.787 141 L N 1.001 122.295 121.223 0.118 0.000 2.313 141 L HA 0.349 4.689 4.340 -0.000 0.000 0.282 141 L C -2.511 174.327 176.870 -0.054 0.000 1.092 141 L CA -2.557 52.315 54.840 0.053 0.000 0.831 141 L CB -0.091 41.989 42.059 0.035 0.000 1.159 141 L HN -0.166 nan 8.230 nan 0.000 0.442 142 P HA 0.125 nan 4.420 nan 0.000 0.266 142 P C -2.239 174.937 177.300 -0.208 0.000 1.195 142 P CA -1.077 61.849 63.100 -0.289 0.000 0.768 142 P CB 0.025 31.472 31.700 -0.420 0.000 0.838 143 P HA -0.090 nan 4.420 nan 0.000 0.223 143 P C -0.431 176.539 177.300 -0.550 0.000 1.151 143 P CA 1.495 64.364 63.100 -0.385 0.000 0.787 143 P CB 0.100 31.525 31.700 -0.459 0.000 0.788 144 Y N 0.610 120.837 120.300 -0.123 0.000 2.555 144 Y HA 0.359 4.909 4.550 -0.000 0.000 0.326 144 Y C 0.490 176.294 175.900 -0.161 0.000 0.984 144 Y CA -1.051 56.981 58.100 -0.112 0.000 1.298 144 Y CB 1.374 39.782 38.460 -0.086 0.000 1.094 144 Y HN -0.238 nan 8.280 nan 0.000 0.500 145 V N -0.012 119.851 119.914 -0.084 0.000 3.141 145 V HA 0.833 4.952 4.120 -0.000 0.000 0.312 145 V C -0.950 174.924 176.094 -0.366 0.000 1.157 145 V CA -1.248 60.908 62.300 -0.239 0.000 1.041 145 V CB 2.512 34.156 31.823 -0.299 0.000 1.071 145 V HN 0.404 nan 8.190 nan 0.000 0.441 146 R N 0.358 120.487 120.500 -0.619 0.000 2.561 146 R HA 0.699 5.039 4.340 -0.000 0.000 0.297 146 R C -1.567 174.200 176.300 -0.889 0.000 0.969 146 R CA -0.713 54.868 56.100 -0.865 0.000 0.879 146 R CB 1.368 30.714 30.300 -1.591 0.000 1.178 146 R HN 0.837 nan 8.270 nan 0.000 0.445 147 Y N 1.871 121.947 120.300 -0.374 0.000 2.480 147 Y HA 0.293 4.843 4.550 -0.000 0.000 0.323 147 Y C 1.380 177.257 175.900 -0.039 0.000 1.267 147 Y CA -0.670 57.332 58.100 -0.163 0.000 1.336 147 Y CB 0.890 39.284 38.460 -0.110 0.000 1.361 147 Y HN 0.378 nan 8.280 nan 0.000 0.518 148 L N 1.183 122.547 121.223 0.236 0.000 2.675 148 L HA 0.038 4.378 4.340 -0.000 0.000 0.239 148 L C -0.015 176.944 176.870 0.149 0.000 1.151 148 L CA 0.623 55.591 54.840 0.214 0.000 0.905 148 L CB -0.864 41.283 42.059 0.147 0.000 1.057 148 L HN 0.635 nan 8.230 nan 0.000 0.435 149 E N -1.051 119.226 120.200 0.129 0.000 2.383 149 E HA 0.444 4.794 4.350 -0.000 0.000 0.275 149 E C -2.865 173.750 176.600 0.025 0.000 0.918 149 E CA -2.571 53.882 56.400 0.088 0.000 0.764 149 E CB 1.528 31.273 29.700 0.076 0.000 1.252 149 E HN -0.241 nan 8.360 nan 0.000 0.449 150 P HA 0.062 nan 4.420 nan 0.000 0.266 150 P C -0.649 176.606 177.300 -0.075 0.000 1.195 150 P CA 0.358 63.377 63.100 -0.134 0.000 0.768 150 P CB 0.566 32.161 31.700 -0.174 0.000 0.838 151 T N 0.090 114.588 114.554 -0.093 0.000 2.896 151 T HA 0.767 5.117 4.350 -0.000 0.000 0.297 151 T C -1.027 173.643 174.700 -0.049 0.000 1.108 151 T CA -0.748 61.321 62.100 -0.053 0.000 1.004 151 T CB 1.038 69.901 68.868 -0.007 0.000 1.159 151 T HN 0.075 nan 8.240 nan 0.000 0.499 152 L N 1.014 122.212 121.223 -0.042 0.000 2.409 152 L HA 0.746 5.086 4.340 -0.000 0.000 0.255 152 L C -2.550 174.304 176.870 -0.027 0.000 1.027 152 L CA -2.276 52.546 54.840 -0.030 0.000 0.834 152 L CB 1.861 43.895 42.059 -0.042 0.000 1.426 152 L HN 0.534 nan 8.230 nan 0.000 0.411 153 P HA 0.180 nan 4.420 nan 0.000 0.270 153 P C 1.079 178.383 177.300 0.007 0.000 1.223 153 P CA -0.131 62.968 63.100 -0.002 0.000 0.785 153 P CB 0.570 32.267 31.700 -0.004 0.000 0.923 154 L N -0.317 120.943 121.223 0.062 0.000 2.079 154 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 154 L C 1.308 178.191 176.870 0.022 0.000 1.081 154 L CA 1.276 56.199 54.840 0.137 0.000 0.752 154 L CB -0.601 41.624 42.059 0.276 0.000 0.896 154 L HN 0.485 nan 8.230 nan 0.000 0.433 155 N N 1.360 120.005 118.700 -0.091 0.000 2.401 155 N HA -0.037 4.703 4.740 -0.000 0.000 0.255 155 N C 0.483 175.842 175.510 -0.252 0.000 1.110 155 N CA -0.077 52.705 53.050 -0.448 0.000 0.949 155 N CB 0.789 39.082 38.487 -0.322 0.000 1.110 155 N HN 0.195 nan 8.380 nan 0.000 0.490 156 N N 3.154 121.692 118.700 -0.270 0.000 2.571 156 N HA -0.059 4.681 4.740 -0.000 0.000 0.189 156 N C 0.686 176.126 175.510 -0.116 0.000 1.154 156 N CA 0.700 53.666 53.050 -0.139 0.000 0.907 156 N CB -0.001 38.427 38.487 -0.097 0.000 0.977 156 N HN 0.451 nan 8.380 nan 0.000 0.449 157 R N -0.302 120.108 120.500 -0.150 0.000 2.313 157 R HA 0.150 4.490 4.340 -0.000 0.000 0.199 157 R C -0.222 176.039 176.300 -0.066 0.000 0.958 157 R CA 0.286 56.326 56.100 -0.099 0.000 1.047 157 R CB 0.055 30.290 30.300 -0.109 0.000 0.955 157 R HN 0.493 nan 8.270 nan 0.000 0.481 158 E N 0.648 120.810 120.200 -0.064 0.000 2.222 158 E HA 0.119 4.469 4.350 -0.000 0.000 0.272 158 E C -0.469 176.115 176.600 -0.026 0.000 0.982 158 E CA -0.551 55.828 56.400 -0.035 0.000 0.842 158 E CB 1.535 31.219 29.700 -0.027 0.000 1.144 158 E HN 0.006 nan 8.360 nan 0.000 0.397 159 T N 0.597 115.142 114.554 -0.014 0.000 2.794 159 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 159 T C -2.341 172.356 174.700 -0.005 0.000 0.949 159 T CA -1.816 60.278 62.100 -0.009 0.000 1.101 159 T CB 0.508 69.374 68.868 -0.003 0.000 0.905 159 T HN 0.104 nan 8.240 nan 0.000 0.516 160 P HA 0.215 nan 4.420 nan 0.000 0.271 160 P C 0.683 177.989 177.300 0.010 0.000 1.218 160 P CA -0.400 62.696 63.100 -0.006 0.000 0.780 160 P CB 0.362 32.053 31.700 -0.016 0.000 0.901 161 T N -1.354 113.208 114.554 0.012 0.000 2.732 161 T HA 0.048 4.398 4.350 -0.000 0.000 0.287 161 T C 1.225 175.961 174.700 0.059 0.000 0.993 161 T CA 0.200 62.322 62.100 0.037 0.000 0.966 161 T CB 0.225 69.112 68.868 0.031 0.000 1.047 161 T HN 0.405 nan 8.240 nan 0.000 0.527 162 H N 0.114 119.177 119.070 -0.012 0.000 2.293 162 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 162 H C 1.864 177.185 175.328 -0.013 0.000 1.082 162 H CA 2.239 58.279 56.048 -0.013 0.000 1.308 162 H CB -0.901 28.855 29.762 -0.011 0.000 1.375 162 H HN 0.358 nan 8.280 nan 0.000 0.495 163 V N 0.780 120.620 119.914 -0.123 0.000 2.594 163 V HA -0.180 3.940 4.120 -0.000 0.000 0.253 163 V C 2.128 178.147 176.094 -0.124 0.000 1.069 163 V CA 2.049 64.250 62.300 -0.164 0.000 1.082 163 V CB -0.476 31.312 31.823 -0.059 0.000 0.680 163 V HN 0.480 nan 8.190 nan 0.000 0.469 164 E N -0.091 120.062 120.200 -0.078 0.000 2.208 164 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 164 E C 0.918 177.474 176.600 -0.073 0.000 0.988 164 E CA -0.004 56.359 56.400 -0.062 0.000 0.828 164 E CB 0.032 29.710 29.700 -0.037 0.000 0.763 164 E HN 0.557 nan 8.360 nan 0.000 0.478 165 R N 1.183 121.630 120.500 -0.089 0.000 2.585 165 R HA -0.030 4.310 4.340 -0.000 0.000 0.275 165 R C 1.146 177.389 176.300 -0.093 0.000 1.018 165 R CA -0.135 55.914 56.100 -0.084 0.000 1.072 165 R CB 0.827 31.085 30.300 -0.070 0.000 0.953 165 R HN 0.045 nan 8.270 nan 0.000 0.419 166 V N 3.176 123.041 119.914 -0.082 0.000 3.026 166 V HA -0.206 3.914 4.120 -0.000 0.000 0.265 166 V C 1.257 177.311 176.094 -0.068 0.000 1.121 166 V CA 1.928 64.187 62.300 -0.068 0.000 1.142 166 V CB -0.254 31.513 31.823 -0.094 0.000 0.730 166 V HN 0.693 nan 8.190 nan 0.000 0.503 167 E N -0.448 119.703 120.200 -0.081 0.000 2.230 167 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 167 E C 1.016 177.560 176.600 -0.093 0.000 0.987 167 E CA 0.593 56.949 56.400 -0.074 0.000 0.841 167 E CB -0.099 29.570 29.700 -0.052 0.000 0.783 167 E HN 0.494 nan 8.360 nan 0.000 0.481 168 T N 1.826 116.289 114.554 -0.152 0.000 2.848 168 T HA 0.135 4.485 4.350 -0.000 0.000 0.283 168 T C 0.720 175.352 174.700 -0.113 0.000 0.919 168 T CA -0.094 61.879 62.100 -0.212 0.000 1.071 168 T CB 0.449 69.053 68.868 -0.439 0.000 0.912 168 T HN 0.041 nan 8.240 nan 0.000 0.570 169 R N 1.640 122.093 120.500 -0.078 0.000 2.115 169 R HA -0.081 4.259 4.340 -0.000 0.000 0.230 169 R C 2.689 178.982 176.300 -0.013 0.000 1.111 169 R CA 1.281 57.350 56.100 -0.051 0.000 0.976 169 R CB -0.304 29.950 30.300 -0.076 0.000 0.870 169 R HN 0.653 nan 8.270 nan 0.000 0.445 170 S N -0.353 115.330 115.700 -0.029 0.000 2.465 170 S HA -0.085 4.385 4.470 -0.000 0.000 0.241 170 S C 1.735 176.334 174.600 -0.001 0.000 1.000 170 S CA 1.019 59.213 58.200 -0.011 0.000 0.964 170 S CB -0.182 63.007 63.200 -0.018 0.000 0.763 170 S HN 0.467 nan 8.310 nan 0.000 0.512 171 G N -0.774 108.020 108.800 -0.011 0.000 3.337 171 G HA2 0.191 4.151 3.960 -0.000 0.000 0.246 171 G HA3 0.191 4.151 3.960 -0.000 0.000 0.246 171 G C 0.634 175.548 174.900 0.022 0.000 1.131 171 G CA -0.223 44.867 45.100 -0.016 0.000 0.773 171 G HN 0.431 nan 8.290 nan 0.000 0.544 172 Y N 1.284 121.538 120.300 -0.077 0.000 2.070 172 Y HA -0.193 4.357 4.550 -0.000 0.000 0.280 172 Y C 2.601 178.460 175.900 -0.068 0.000 1.148 172 Y CA 1.750 59.806 58.100 -0.073 0.000 1.125 172 Y CB -0.353 38.064 38.460 -0.071 0.000 0.975 172 Y HN 0.040 nan 8.280 nan 0.000 0.492 173 V N -0.753 119.122 119.914 -0.065 0.000 2.469 173 V HA -0.322 3.798 4.120 -0.000 0.000 0.251 173 V C 2.300 178.277 176.094 -0.195 0.000 1.064 173 V CA 1.779 63.981 62.300 -0.162 0.000 1.066 173 V CB -0.790 31.011 31.823 -0.038 0.000 0.667 173 V HN 0.378 nan 8.190 nan 0.000 0.461 174 V N -0.581 119.245 119.914 -0.147 0.000 2.488 174 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 174 V C 2.502 178.477 176.094 -0.197 0.000 1.046 174 V CA 1.557 63.763 62.300 -0.157 0.000 1.053 174 V CB -0.741 31.021 31.823 -0.103 0.000 0.679 174 V HN 0.444 nan 8.190 nan 0.000 0.458 175 R N -0.496 119.887 120.500 -0.195 0.000 2.105 175 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 175 R C 2.177 178.349 176.300 -0.212 0.000 1.135 175 R CA 1.394 57.383 56.100 -0.184 0.000 0.967 175 R CB -0.404 29.795 30.300 -0.168 0.000 0.861 175 R HN 0.337 nan 8.270 nan 0.000 0.442 176 L N 0.224 121.255 121.223 -0.319 0.000 2.127 176 L HA 0.089 4.429 4.340 -0.000 0.000 0.203 176 L C 2.243 179.016 176.870 -0.161 0.000 1.080 176 L CA 1.586 56.265 54.840 -0.268 0.000 0.768 176 L CB -0.782 41.008 42.059 -0.449 0.000 0.924 176 L HN 0.063 nan 8.230 nan 0.000 0.444 177 A N -0.553 122.143 122.820 -0.207 0.000 1.917 177 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 177 A C 2.227 179.614 177.584 -0.328 0.000 1.182 177 A CA 1.865 53.770 52.037 -0.220 0.000 0.633 177 A CB -0.515 18.350 19.000 -0.226 0.000 0.819 177 A HN 0.458 nan 8.150 nan 0.000 0.448 178 K N -2.221 117.957 120.400 -0.370 0.000 2.432 178 K HA -0.040 4.280 4.320 -0.000 0.000 0.196 178 K C 1.403 177.930 176.600 -0.122 0.000 1.038 178 K CA 0.832 56.872 56.287 -0.411 0.000 0.986 178 K CB -0.087 32.213 32.500 -0.332 0.000 0.782 178 K HN 0.657 nan 8.250 nan 0.000 0.485 179 Y N 1.466 121.659 120.300 -0.178 0.000 2.510 179 Y HA -0.037 4.513 4.550 -0.000 0.000 0.273 179 Y C 1.222 177.074 175.900 -0.079 0.000 1.119 179 Y CA 0.655 58.695 58.100 -0.100 0.000 1.286 179 Y CB 0.595 39.009 38.460 -0.076 0.000 1.061 179 Y HN -0.082 nan 8.280 nan 0.000 0.542 180 T N -2.303 112.169 114.554 -0.138 0.000 3.316 180 T HA 0.572 4.922 4.350 -0.000 0.000 0.253 180 T C 0.732 175.352 174.700 -0.134 0.000 0.995 180 T CA -0.154 61.841 62.100 -0.176 0.000 1.031 180 T CB -0.378 68.422 68.868 -0.114 0.000 1.125 180 T HN 0.451 nan 8.240 nan 0.000 0.539 181 A N 0.803 123.571 122.820 -0.087 0.000 2.783 181 A HA -0.240 4.080 4.320 -0.000 0.000 0.292 181 A C 0.858 178.579 177.584 0.229 0.000 1.495 181 A CA 1.194 53.271 52.037 0.066 0.000 0.787 181 A CB -2.783 16.208 19.000 -0.015 0.000 1.017 181 A HN 1.313 nan 8.150 nan 0.000 0.516 182 Y N -2.952 117.302 120.300 -0.076 0.000 4.929 182 Y HA -0.284 4.266 4.550 -0.000 0.000 0.252 182 Y C 1.219 177.086 175.900 -0.055 0.000 0.950 182 Y CA 1.742 59.808 58.100 -0.056 0.000 1.935 182 Y CB -2.379 36.052 38.460 -0.047 0.000 1.440 182 Y HN 1.629 nan 8.280 nan 0.000 0.567 183 S N 0.196 115.910 115.700 0.024 0.000 2.608 183 S HA 0.635 5.105 4.470 -0.000 0.000 0.261 183 S C 1.181 175.779 174.600 -0.004 0.000 1.314 183 S CA -0.220 57.975 58.200 -0.007 0.000 0.992 183 S CB 1.790 64.924 63.200 -0.110 0.000 0.935 183 S HN 0.762 nan 8.310 nan 0.000 0.564 184 A N 0.705 123.541 122.820 0.027 0.000 2.415 184 A HA 0.409 4.729 4.320 -0.000 0.000 0.248 184 A C 0.428 178.042 177.584 0.050 0.000 1.299 184 A CA -0.535 51.518 52.037 0.028 0.000 0.899 184 A CB -0.738 18.292 19.000 0.049 0.000 0.997 184 A HN 0.753 nan 8.150 nan 0.000 0.506 185 L N 1.133 122.397 121.223 0.069 0.000 2.477 185 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 185 L C 1.142 178.087 176.870 0.126 0.000 1.157 185 L CA -0.176 54.775 54.840 0.184 0.000 0.889 185 L CB 0.346 42.508 42.059 0.172 0.000 1.158 185 L HN 0.410 nan 8.230 nan 0.000 0.473 186 N N 3.485 122.200 118.700 0.026 0.000 2.623 186 N HA 0.056 4.796 4.740 -0.000 0.000 0.263 186 N C -1.330 173.760 175.510 -0.699 0.000 1.218 186 N CA -0.028 52.832 53.050 -0.318 0.000 0.949 186 N CB 0.070 38.326 38.487 -0.385 0.000 1.270 186 N HN 0.379 nan 8.380 nan 0.000 0.507 187 Y N -0.871 119.433 120.300 0.006 0.000 2.545 187 Y HA 0.251 4.801 4.550 -0.000 0.000 0.348 187 Y C -0.354 175.575 175.900 0.049 0.000 1.002 187 Y CA -1.427 56.690 58.100 0.029 0.000 1.039 187 Y CB 1.293 39.787 38.460 0.056 0.000 1.271 187 Y HN -0.021 nan 8.280 nan 0.000 0.467 188 D N 3.524 124.029 120.400 0.175 0.000 2.454 188 D HA 0.303 4.943 4.640 -0.000 0.000 0.225 188 D C -1.975 174.445 176.300 0.199 0.000 1.081 188 D CA -2.683 51.422 54.000 0.175 0.000 0.864 188 D CB 1.493 42.352 40.800 0.097 0.000 1.040 188 D HN 0.148 nan 8.370 nan 0.000 0.517 189 P HA -0.113 nan 4.420 nan 0.000 0.225 189 P C 1.311 178.779 177.300 0.280 0.000 1.148 189 P CA 0.352 63.669 63.100 0.362 0.000 0.779 189 P CB 0.069 32.006 31.700 0.396 0.000 0.780 190 F N 2.412 122.498 119.950 0.227 0.000 2.098 190 F HA -0.135 4.392 4.527 -0.000 0.000 0.294 190 F C 2.274 178.088 175.800 0.022 0.000 1.107 190 F CA 2.387 60.464 58.000 0.127 0.000 1.234 190 F CB -1.173 37.823 39.000 -0.007 0.000 1.002 190 F HN -0.061 nan 8.300 nan 0.000 0.472 191 T N -1.500 112.862 114.554 -0.321 0.000 2.904 191 T HA -0.141 4.208 4.350 -0.000 0.000 0.267 191 T C 2.007 176.503 174.700 -0.341 0.000 1.059 191 T CA 1.407 63.292 62.100 -0.359 0.000 1.137 191 T CB -0.575 68.248 68.868 -0.074 0.000 0.879 191 T HN 0.373 nan 8.240 nan 0.000 0.467 192 M N -0.590 118.805 119.600 -0.342 0.000 2.200 192 M HA 0.172 4.652 4.480 -0.000 0.000 0.265 192 M C 1.397 177.236 176.300 -0.768 0.000 1.066 192 M CA 1.574 56.523 55.300 -0.585 0.000 1.127 192 M CB -0.150 31.985 32.600 -0.776 0.000 1.379 192 M HN 0.252 nan 8.290 nan 0.000 0.420 193 F N -1.312 118.547 119.950 -0.153 0.000 2.577 193 F HA 0.220 4.747 4.527 -0.000 0.000 0.276 193 F C 1.707 177.382 175.800 -0.208 0.000 1.032 193 F CA 0.315 58.229 58.000 -0.143 0.000 1.297 193 F CB -0.033 38.915 39.000 -0.087 0.000 1.061 193 F HN -0.127 nan 8.300 nan 0.000 0.680 194 L N -0.837 120.290 121.223 -0.161 0.000 2.513 194 L HA 0.268 4.608 4.340 -0.000 0.000 0.222 194 L C 2.290 178.941 176.870 -0.365 0.000 1.096 194 L CA 0.682 55.395 54.840 -0.212 0.000 0.857 194 L CB -0.429 41.589 42.059 -0.069 0.000 1.026 194 L HN 0.069 nan 8.230 nan 0.000 0.469 195 A N 1.014 123.459 122.820 -0.626 0.000 1.968 195 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 195 A C 0.782 178.247 177.584 -0.198 0.000 1.169 195 A CA 1.642 53.399 52.037 -0.467 0.000 0.638 195 A CB -0.403 18.290 19.000 -0.513 0.000 0.812 195 A HN 0.652 nan 8.150 nan 0.000 0.446 196 N N -2.188 116.404 118.700 -0.179 0.000 3.364 196 N HA 0.295 5.035 4.740 -0.000 0.000 0.294 196 N C -1.225 174.235 175.510 -0.082 0.000 1.562 196 N CA -0.078 52.912 53.050 -0.100 0.000 0.862 196 N CB 0.145 38.581 38.487 -0.085 0.000 1.691 196 N HN -0.049 nan 8.380 nan 0.000 0.572 197 D N -1.502 118.868 120.400 -0.050 0.000 2.463 197 D HA 0.197 4.837 4.640 -0.000 0.000 0.224 197 D C 0.231 176.520 176.300 -0.019 0.000 1.174 197 D CA -0.147 53.833 54.000 -0.033 0.000 0.829 197 D CB 0.149 40.935 40.800 -0.022 0.000 0.993 197 D HN 0.559 nan 8.370 nan 0.000 0.497 198 K N 0.036 120.416 120.400 -0.035 0.000 2.103 198 K HA 0.066 4.386 4.320 -0.000 0.000 0.204 198 K C 0.875 177.469 176.600 -0.010 0.000 1.052 198 K CA 0.612 56.881 56.287 -0.029 0.000 0.945 198 K CB 0.365 32.833 32.500 -0.054 0.000 0.722 198 K HN 0.075 nan 8.250 nan 0.000 0.443 199 R N 0.848 121.347 120.500 -0.001 0.000 2.598 199 R HA 0.200 4.540 4.340 -0.000 0.000 0.279 199 R C -0.441 175.971 176.300 0.187 0.000 0.984 199 R CA -0.762 55.377 56.100 0.065 0.000 0.999 199 R CB 1.265 31.532 30.300 -0.055 0.000 1.114 199 R HN -0.114 nan 8.270 nan 0.000 0.493 200 Q N 1.107 121.025 119.800 0.196 0.000 2.290 200 Q HA 0.172 4.512 4.340 -0.000 0.000 0.259 200 Q C 0.094 176.195 176.000 0.168 0.000 0.941 200 Q CA -0.164 55.730 55.803 0.150 0.000 0.912 200 Q CB 1.911 30.708 28.738 0.099 0.000 1.244 200 Q HN 0.503 nan 8.270 nan 0.000 0.441 201 V N 3.540 123.464 119.914 0.016 0.000 2.591 201 V HA 0.017 4.137 4.120 -0.000 0.000 0.249 201 V C 0.662 176.702 176.094 -0.089 0.000 1.053 201 V CA 1.112 63.281 62.300 -0.219 0.000 1.068 201 V CB -0.350 31.282 31.823 -0.320 0.000 0.689 201 V HN 0.638 nan 8.190 nan 0.000 0.462 202 R N 0.415 120.925 120.500 0.017 0.000 2.347 202 R HA 0.273 4.613 4.340 -0.000 0.000 0.304 202 R C 0.509 176.832 176.300 0.038 0.000 1.072 202 R CA 0.222 56.349 56.100 0.047 0.000 0.980 202 R CB 1.210 31.572 30.300 0.104 0.000 0.986 202 R HN 0.320 nan 8.270 nan 0.000 0.448 203 V N -0.377 119.548 119.914 0.018 0.000 3.398 203 V HA 0.193 4.313 4.120 -0.000 0.000 0.298 203 V C 0.282 176.384 176.094 0.013 0.000 1.496 203 V CA -0.370 61.941 62.300 0.017 0.000 1.044 203 V CB 0.777 32.601 31.823 0.001 0.000 0.880 203 V HN 0.259 nan 8.190 nan 0.000 0.443 204 V N 2.659 122.583 119.914 0.017 0.000 2.481 204 V HA 0.497 4.617 4.120 -0.000 0.000 0.286 204 V C -1.991 174.121 176.094 0.030 0.000 1.042 204 V CA -1.348 60.962 62.300 0.017 0.000 0.928 204 V CB 1.012 32.849 31.823 0.024 0.000 0.986 204 V HN 0.351 nan 8.190 nan 0.000 0.462 205 P HA 0.255 nan 4.420 nan 0.000 0.271 205 P C -0.064 177.252 177.300 0.028 0.000 1.218 205 P CA -0.335 62.779 63.100 0.023 0.000 0.780 205 P CB 0.483 32.192 31.700 0.015 0.000 0.901 206 Q N 0.061 119.878 119.800 0.029 0.000 2.188 206 Q HA 0.136 4.476 4.340 -0.000 0.000 0.212 206 Q C 0.064 176.076 176.000 0.020 0.000 0.846 206 Q CA 0.308 56.130 55.803 0.031 0.000 0.989 206 Q CB 0.395 29.156 28.738 0.038 0.000 1.114 206 Q HN 0.625 nan 8.270 nan 0.000 0.488 207 T N -4.719 109.844 114.554 0.015 0.000 2.907 207 T HA 0.680 5.030 4.350 -0.000 0.000 0.292 207 T C 0.916 175.620 174.700 0.006 0.000 1.043 207 T CA -0.226 61.880 62.100 0.009 0.000 1.003 207 T CB 1.965 70.838 68.868 0.009 0.000 1.084 207 T HN -0.061 nan 8.240 nan 0.000 0.483 208 A N 1.803 124.624 122.820 0.002 0.000 1.873 208 A HA 0.308 4.627 4.320 -0.000 0.000 0.215 208 A C 0.961 178.544 177.584 -0.000 0.000 1.186 208 A CA 0.704 52.741 52.037 -0.001 0.000 0.616 208 A CB -0.760 18.238 19.000 -0.003 0.000 0.823 208 A HN 0.786 nan 8.150 nan 0.000 0.442 209 L N -0.473 120.751 121.223 0.001 0.000 2.352 209 L HA 0.406 4.746 4.340 -0.000 0.000 0.269 209 L C -2.534 174.338 176.870 0.003 0.000 1.034 209 L CA -2.321 52.520 54.840 0.001 0.000 0.806 209 L CB 0.710 42.770 42.059 0.001 0.000 1.244 209 L HN -0.021 nan 8.230 nan 0.000 0.447 210 P HA 0.143 nan 4.420 nan 0.000 0.276 210 P C -0.651 176.653 177.300 0.006 0.000 1.253 210 P CA -0.427 62.676 63.100 0.006 0.000 0.766 210 P CB 0.639 32.343 31.700 0.006 0.000 0.845 211 L N 5.423 126.650 121.223 0.008 0.000 2.416 211 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 211 L C -0.355 176.520 176.870 0.008 0.000 1.161 211 L CA -0.021 54.824 54.840 0.008 0.000 0.845 211 L CB 0.544 42.609 42.059 0.009 0.000 1.119 211 L HN 0.094 nan 8.230 nan 0.000 0.464 212 V N 6.522 126.440 119.914 0.007 0.000 2.521 212 V HA 0.475 4.595 4.120 -0.000 0.000 0.286 212 V C 1.156 177.254 176.094 0.008 0.000 1.034 212 V CA 0.999 63.303 62.300 0.007 0.000 1.045 212 V CB 0.107 31.933 31.823 0.006 0.000 0.974 212 V HN 1.104 nan 8.190 nan 0.000 0.480 213 G N 3.910 112.715 108.800 0.009 0.000 2.316 213 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.203 213 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.203 213 G C 0.445 175.352 174.900 0.011 0.000 0.999 213 G CA 0.470 45.576 45.100 0.009 0.000 0.649 213 G HN 1.587 nan 8.290 nan 0.000 0.489 214 V N -2.269 117.653 119.914 0.012 0.000 3.276 214 V HA 0.659 4.779 4.120 -0.000 0.000 0.319 214 V C 0.992 177.095 176.094 0.015 0.000 1.476 214 V CA 1.196 63.505 62.300 0.014 0.000 1.097 214 V CB 0.596 32.428 31.823 0.016 0.000 0.988 214 V HN 0.381 nan 8.190 nan 0.000 0.473 215 S N 1.075 116.783 115.700 0.013 0.000 2.650 215 S HA 0.501 4.971 4.470 -0.000 0.000 0.240 215 S C 0.268 174.875 174.600 0.013 0.000 1.007 215 S CA -0.466 57.742 58.200 0.013 0.000 0.984 215 S CB 0.229 63.435 63.200 0.011 0.000 0.910 215 S HN 0.541 nan 8.310 nan 0.000 0.509 216 R N 0.636 121.144 120.500 0.013 0.000 2.698 216 R HA 0.592 4.932 4.340 -0.000 0.000 0.275 216 R C 0.676 176.985 176.300 0.014 0.000 1.001 216 R CA 0.060 56.168 56.100 0.013 0.000 0.896 216 R CB 1.116 31.423 30.300 0.011 0.000 1.218 216 R HN 0.282 nan 8.270 nan 0.000 0.462 217 G N 2.626 111.435 108.800 0.015 0.000 2.582 217 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.288 217 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.288 217 G C 0.505 175.415 174.900 0.017 0.000 1.247 217 G CA 0.287 45.396 45.100 0.015 0.000 0.972 217 G HN 0.554 nan 8.290 nan 0.000 0.557 218 K N 1.287 121.696 120.400 0.015 0.000 2.574 218 K HA -0.019 4.301 4.320 -0.000 0.000 0.193 218 K C 2.216 178.826 176.600 0.016 0.000 1.035 218 K CA 1.284 57.580 56.287 0.016 0.000 0.982 218 K CB -0.072 32.435 32.500 0.013 0.000 0.795 218 K HN 0.693 nan 8.250 nan 0.000 0.491 219 E N 0.464 120.674 120.200 0.016 0.000 2.274 219 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 219 E C 0.240 176.851 176.600 0.019 0.000 0.996 219 E CA 0.482 56.892 56.400 0.016 0.000 0.840 219 E CB 0.160 29.869 29.700 0.014 0.000 0.772 219 E HN 0.198 nan 8.360 nan 0.000 0.491 220 R N 1.202 121.714 120.500 0.021 0.000 2.459 220 R HA 0.329 4.669 4.340 -0.000 0.000 0.281 220 R C -0.072 176.245 176.300 0.029 0.000 1.050 220 R CA -0.497 55.618 56.100 0.024 0.000 1.055 220 R CB 0.925 31.240 30.300 0.025 0.000 1.045 220 R HN -0.066 nan 8.270 nan 0.000 0.495 221 R N 2.731 123.250 120.500 0.032 0.000 2.491 221 R HA 0.144 4.484 4.340 -0.000 0.000 0.283 221 R C -1.870 174.457 176.300 0.045 0.000 1.072 221 R CA -1.385 54.738 56.100 0.039 0.000 1.048 221 R CB 0.148 30.473 30.300 0.041 0.000 0.983 221 R HN 0.430 nan 8.270 nan 0.000 0.450 222 P HA -0.039 nan 4.420 nan 0.000 0.272 222 P C 0.357 177.710 177.300 0.088 0.000 1.223 222 P CA -0.360 62.779 63.100 0.066 0.000 0.784 222 P CB 0.709 32.447 31.700 0.065 0.000 0.923 223 L N 2.782 124.076 121.223 0.118 0.000 2.191 223 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 223 L C 2.374 179.411 176.870 0.278 0.000 1.103 223 L CA 2.288 57.227 54.840 0.166 0.000 0.769 223 L CB -1.368 40.812 42.059 0.203 0.000 0.908 223 L HN 0.503 nan 8.230 nan 0.000 0.438 224 S N -1.705 114.127 115.700 0.220 0.000 2.420 224 S HA -0.228 4.242 4.470 -0.000 0.000 0.237 224 S C 1.682 176.266 174.600 -0.028 0.000 1.023 224 S CA 1.335 59.608 58.200 0.121 0.000 0.991 224 S CB -0.741 62.531 63.200 0.121 0.000 0.792 224 S HN 0.503 nan 8.310 nan 0.000 0.488 225 D N 2.344 122.768 120.400 0.039 0.000 2.144 225 D HA 0.084 4.724 4.640 -0.000 0.000 0.199 225 D C 2.241 178.561 176.300 0.032 0.000 0.984 225 D CA 1.366 55.385 54.000 0.031 0.000 0.834 225 D CB -0.662 40.177 40.800 0.065 0.000 0.955 225 D HN 0.573 nan 8.370 nan 0.000 0.465 226 A N -0.145 122.699 122.820 0.040 0.000 1.898 226 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 226 A C 1.995 179.591 177.584 0.021 0.000 1.181 226 A CA 1.025 53.057 52.037 -0.009 0.000 0.620 226 A CB -1.037 17.924 19.000 -0.066 0.000 0.819 226 A HN 0.234 nan 8.150 nan 0.000 0.442 227 Y N 0.138 120.358 120.300 -0.133 0.000 2.097 227 Y HA -0.202 4.348 4.550 -0.000 0.000 0.282 227 Y C 2.997 178.738 175.900 -0.264 0.000 1.152 227 Y CA 1.330 59.344 58.100 -0.142 0.000 1.136 227 Y CB -0.711 37.602 38.460 -0.244 0.000 0.975 227 Y HN 0.333 nan 8.280 nan 0.000 0.498 228 A N -0.303 122.272 122.820 -0.409 0.000 1.884 228 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 228 A C 2.305 179.988 177.584 0.165 0.000 1.197 228 A CA 2.723 54.652 52.037 -0.180 0.000 0.637 228 A CB -1.464 17.483 19.000 -0.088 0.000 0.827 228 A HN 0.455 nan 8.150 nan 0.000 0.450 229 T N -0.897 113.717 114.554 0.100 0.000 2.720 229 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 229 T C 1.612 176.309 174.700 -0.006 0.000 1.037 229 T CA 1.560 63.617 62.100 -0.072 0.000 1.144 229 T CB -0.392 68.405 68.868 -0.117 0.000 0.864 229 T HN 0.435 nan 8.240 nan 0.000 0.444 230 F N 2.433 122.301 119.950 -0.138 0.000 2.126 230 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 230 F C 2.438 178.196 175.800 -0.071 0.000 1.096 230 F CA 0.718 58.630 58.000 -0.146 0.000 1.255 230 F CB -1.208 37.717 39.000 -0.126 0.000 0.997 230 F HN 0.164 nan 8.300 nan 0.000 0.479 231 A N 0.556 123.345 122.820 -0.051 0.000 1.865 231 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 231 A C 2.210 179.760 177.584 -0.057 0.000 1.191 231 A CA 1.821 53.804 52.037 -0.090 0.000 0.623 231 A CB -1.458 17.608 19.000 0.110 0.000 0.826 231 A HN 0.480 nan 8.150 nan 0.000 0.444 232 L N -0.798 120.444 121.223 0.032 0.000 2.043 232 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 232 L C 2.365 179.182 176.870 -0.089 0.000 1.075 232 L CA 2.251 57.090 54.840 -0.001 0.000 0.752 232 L CB -0.401 41.591 42.059 -0.112 0.000 0.891 232 L HN 0.361 nan 8.230 nan 0.000 0.432 233 M N -1.728 117.816 119.600 -0.093 0.000 2.200 233 M HA -0.128 4.352 4.480 -0.000 0.000 0.265 233 M C 2.214 178.458 176.300 -0.094 0.000 1.066 233 M CA 1.238 56.496 55.300 -0.070 0.000 1.127 233 M CB -0.786 31.797 32.600 -0.029 0.000 1.379 233 M HN 0.332 nan 8.290 nan 0.000 0.420 234 M N -0.287 119.210 119.600 -0.172 0.000 2.108 234 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 234 M C 2.469 178.651 176.300 -0.197 0.000 1.066 234 M CA 1.645 56.816 55.300 -0.214 0.000 1.107 234 M CB -1.440 30.947 32.600 -0.357 0.000 1.356 234 M HN 0.336 nan 8.290 nan 0.000 0.406 235 S N 0.590 116.151 115.700 -0.232 0.000 2.348 235 S HA -0.092 4.378 4.470 -0.000 0.000 0.221 235 S C 1.980 176.424 174.600 -0.260 0.000 1.033 235 S CA 1.018 59.016 58.200 -0.337 0.000 1.010 235 S CB -0.210 62.736 63.200 -0.424 0.000 0.891 235 S HN 0.403 nan 8.310 nan 0.000 0.442 236 I N 1.254 121.717 120.570 -0.179 0.000 2.151 236 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 236 I C 2.686 178.713 176.117 -0.150 0.000 1.080 236 I CA 1.472 62.683 61.300 -0.148 0.000 1.339 236 I CB -0.618 37.321 38.000 -0.101 0.000 1.039 236 I HN 0.336 nan 8.210 nan 0.000 0.409 237 S N 0.259 115.890 115.700 -0.116 0.000 2.359 237 S HA -0.290 4.179 4.470 -0.000 0.000 0.223 237 S C 1.692 176.210 174.600 -0.137 0.000 1.039 237 S CA 2.076 60.215 58.200 -0.103 0.000 1.042 237 S CB -0.427 62.740 63.200 -0.055 0.000 0.915 237 S HN 0.488 nan 8.310 nan 0.000 0.439 238 D N 0.783 121.098 120.400 -0.141 0.000 2.117 238 D HA -0.030 4.610 4.640 -0.000 0.000 0.198 238 D C 2.037 178.239 176.300 -0.162 0.000 0.982 238 D CA 1.183 55.102 54.000 -0.135 0.000 0.828 238 D CB -0.270 40.453 40.800 -0.129 0.000 0.967 238 D HN 0.244 nan 8.370 nan 0.000 0.464 239 S N -0.444 115.139 115.700 -0.195 0.000 2.387 239 S HA -0.117 4.353 4.470 -0.000 0.000 0.230 239 S C 1.805 176.288 174.600 -0.196 0.000 1.035 239 S CA 0.735 58.815 58.200 -0.201 0.000 1.014 239 S CB -0.192 62.891 63.200 -0.196 0.000 0.836 239 S HN 0.372 nan 8.310 nan 0.000 0.466 240 L N 0.588 121.677 121.223 -0.223 0.000 2.592 240 L HA 0.239 4.579 4.340 -0.000 0.000 0.227 240 L C 1.404 178.127 176.870 -0.245 0.000 1.127 240 L CA 0.168 54.854 54.840 -0.258 0.000 0.884 240 L CB -0.866 40.990 42.059 -0.338 0.000 1.065 240 L HN 0.450 nan 8.230 nan 0.000 0.457 241 G N 1.430 110.116 108.800 -0.191 0.000 2.366 241 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.299 241 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.299 241 G C 0.142 174.927 174.900 -0.192 0.000 1.020 241 G CA 0.892 45.898 45.100 -0.158 0.000 1.026 241 G HN 0.362 nan 8.290 nan 0.000 0.512 242 T N -1.133 113.296 114.554 -0.209 0.000 2.754 242 T HA 0.645 4.995 4.350 -0.000 0.000 0.296 242 T C -0.013 174.629 174.700 -0.096 0.000 1.205 242 T CA 0.100 62.062 62.100 -0.230 0.000 1.009 242 T CB 1.124 69.661 68.868 -0.551 0.000 1.368 242 T HN 0.886 nan 8.240 nan 0.000 0.509 243 N N -0.854 117.837 118.700 -0.015 0.000 2.531 243 N HA 0.354 5.094 4.740 -0.000 0.000 0.290 243 N C 1.254 176.849 175.510 0.142 0.000 1.257 243 N CA -0.584 52.502 53.050 0.061 0.000 0.863 243 N CB 0.235 38.765 38.487 0.072 0.000 1.320 243 N HN 0.546 nan 8.380 nan 0.000 0.538 244 C N -1.141 118.262 119.300 0.171 0.000 2.403 244 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 244 C C 2.402 177.565 174.990 0.289 0.000 1.248 244 C CA 1.459 60.635 59.018 0.265 0.000 1.762 244 C CB -1.834 26.091 27.740 0.309 0.000 2.014 244 C HN 0.944 nan 8.230 nan 0.000 0.486 245 T N -2.061 112.623 114.554 0.216 0.000 3.160 245 T HA -0.038 4.312 4.350 -0.000 0.000 0.257 245 T C 1.261 176.064 174.700 0.171 0.000 1.147 245 T CA 0.340 62.540 62.100 0.167 0.000 1.064 245 T CB -0.662 68.271 68.868 0.109 0.000 0.949 245 T HN 0.440 nan 8.240 nan 0.000 0.526 246 F N 0.756 120.730 119.950 0.040 0.000 2.269 246 F HA 0.085 4.612 4.527 -0.000 0.000 0.301 246 F C 1.942 177.734 175.800 -0.014 0.000 1.082 246 F CA 0.144 58.151 58.000 0.012 0.000 1.360 246 F CB -0.163 38.839 39.000 0.002 0.000 1.041 246 F HN 0.334 nan 8.300 nan 0.000 0.512 247 C N -2.098 117.232 119.300 0.049 0.000 3.095 247 C HA 0.260 4.720 4.460 -0.000 0.000 0.472 247 C C 0.318 175.164 174.990 -0.241 0.000 1.348 247 C CA -0.358 58.558 59.018 -0.170 0.000 2.206 247 C CB -0.474 27.130 27.740 -0.227 0.000 3.088 247 C HN 0.143 nan 8.230 nan 0.000 0.599 248 H N 1.250 120.314 119.070 -0.011 0.000 2.621 248 H HA 0.315 4.871 4.556 -0.000 0.000 0.360 248 H C -0.886 174.396 175.328 -0.075 0.000 1.163 248 H CA -0.101 55.925 56.048 -0.036 0.000 1.194 248 H CB 1.204 31.069 29.762 0.171 0.000 1.649 248 H HN 0.143 nan 8.280 nan 0.000 0.532 249 N N 0.878 119.575 118.700 -0.005 0.000 2.426 249 N HA 0.132 4.872 4.740 -0.000 0.000 0.257 249 N C 0.461 175.797 175.510 -0.289 0.000 1.002 249 N CA -0.258 52.734 53.050 -0.097 0.000 0.942 249 N CB 1.343 39.781 38.487 -0.082 0.000 1.112 249 N HN 0.684 nan 8.380 nan 0.000 0.499 250 A N 3.608 126.177 122.820 -0.420 0.000 2.172 250 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 250 A C 1.842 178.972 177.584 -0.756 0.000 1.154 250 A CA 0.860 52.312 52.037 -0.975 0.000 0.701 250 A CB -0.536 18.063 19.000 -0.669 0.000 0.789 250 A HN 0.884 nan 8.150 nan 0.000 0.465 251 Q N -0.593 118.970 119.800 -0.395 0.000 2.096 251 Q HA -0.188 4.152 4.340 -0.000 0.000 0.208 251 Q C 0.257 176.093 176.000 -0.273 0.000 0.993 251 Q CA 1.764 57.408 55.803 -0.264 0.000 0.862 251 Q CB -0.067 28.575 28.738 -0.160 0.000 0.915 251 Q HN 0.483 nan 8.270 nan 0.000 0.416 252 T N -0.920 113.458 114.554 -0.294 0.000 3.176 252 T HA 0.286 4.636 4.350 -0.000 0.000 0.337 252 T C -0.263 174.335 174.700 -0.169 0.000 0.957 252 T CA -0.583 61.399 62.100 -0.196 0.000 1.092 252 T CB -0.048 68.763 68.868 -0.094 0.000 1.018 252 T HN 0.140 nan 8.240 nan 0.000 0.473 253 F N 2.420 122.275 119.950 -0.158 0.000 2.269 253 F HA 0.022 4.549 4.527 -0.000 0.000 0.301 253 F C 2.540 178.259 175.800 -0.135 0.000 1.082 253 F CA 1.211 59.054 58.000 -0.262 0.000 1.360 253 F CB 0.195 38.951 39.000 -0.407 0.000 1.041 253 F HN 0.693 nan 8.300 nan 0.000 0.512 254 E N -0.497 119.765 120.200 0.103 0.000 2.371 254 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 254 E C 0.414 177.063 176.600 0.083 0.000 1.012 254 E CA 0.362 56.818 56.400 0.093 0.000 0.860 254 E CB -0.388 29.364 29.700 0.087 0.000 0.811 254 E HN 0.189 nan 8.360 nan 0.000 0.502 255 S N 0.729 116.440 115.700 0.019 0.000 2.585 255 S HA 0.376 4.846 4.470 -0.000 0.000 0.277 255 S C -0.688 173.876 174.600 -0.060 0.000 1.241 255 S CA -0.804 57.425 58.200 0.049 0.000 1.041 255 S CB 0.600 63.813 63.200 0.022 0.000 0.987 255 S HN 0.245 nan 8.310 nan 0.000 0.512 256 W N 0.534 121.835 121.300 0.001 0.000 2.853 256 W HA 0.657 5.317 4.660 -0.000 0.000 0.570 256 W C 1.261 177.764 176.519 -0.026 0.000 1.387 256 W CA 0.615 57.949 57.345 -0.019 0.000 1.127 256 W CB -0.699 28.730 29.460 -0.052 0.000 2.989 256 W HN 0.976 nan 8.180 nan 0.000 0.723 257 G N 0.621 109.582 108.800 0.269 0.000 2.543 257 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.286 257 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.286 257 G C 0.939 175.880 174.900 0.069 0.000 1.153 257 G CA 0.763 45.937 45.100 0.122 0.000 0.968 257 G HN 0.433 nan 8.290 nan 0.000 0.544 258 K N 0.791 121.207 120.400 0.026 0.000 2.366 258 K HA 0.064 4.384 4.320 -0.000 0.000 0.198 258 K C 1.888 178.477 176.600 -0.018 0.000 1.044 258 K CA 0.979 57.264 56.287 -0.004 0.000 0.973 258 K CB -0.048 32.434 32.500 -0.030 0.000 0.767 258 K HN 0.227 nan 8.250 nan 0.000 0.475 259 K N 0.401 120.788 120.400 -0.021 0.000 2.444 259 K HA 0.133 4.453 4.320 -0.000 0.000 0.193 259 K C 0.151 176.697 176.600 -0.091 0.000 1.024 259 K CA 0.253 56.508 56.287 -0.053 0.000 1.077 259 K CB 0.727 33.193 32.500 -0.056 0.000 0.833 259 K HN -0.129 nan 8.250 nan 0.000 0.517 260 S N 0.383 116.028 115.700 -0.092 0.000 2.549 260 S HA 0.286 4.756 4.470 -0.000 0.000 0.280 260 S C -0.335 174.208 174.600 -0.096 0.000 1.109 260 S CA -0.872 57.216 58.200 -0.186 0.000 0.905 260 S CB 2.243 65.197 63.200 -0.411 0.000 1.081 260 S HN 0.319 nan 8.310 nan 0.000 0.477 261 T N -0.075 114.396 114.554 -0.138 0.000 2.899 261 T HA 0.420 4.770 4.350 -0.000 0.000 0.284 261 T C -2.110 172.556 174.700 -0.057 0.000 1.004 261 T CA -1.790 60.244 62.100 -0.110 0.000 1.043 261 T CB 0.525 69.274 68.868 -0.198 0.000 1.013 261 T HN 0.176 nan 8.240 nan 0.000 0.518 262 P HA -0.133 nan 4.420 nan 0.000 0.217 262 P C 1.355 178.676 177.300 0.035 0.000 1.148 262 P CA 1.081 64.197 63.100 0.025 0.000 0.834 262 P CB 0.007 31.707 31.700 0.000 0.000 0.783 263 Q N -1.628 118.121 119.800 -0.083 0.000 2.369 263 Q HA -0.033 4.307 4.340 -0.000 0.000 0.206 263 Q C 2.192 178.226 176.000 0.057 0.000 0.963 263 Q CA 0.866 56.637 55.803 -0.054 0.000 0.894 263 Q CB -0.502 28.035 28.738 -0.336 0.000 0.965 263 Q HN 0.206 nan 8.270 nan 0.000 0.475 264 R N -0.534 119.972 120.500 0.010 0.000 2.093 264 R HA 0.040 4.379 4.340 -0.000 0.000 0.224 264 R C 1.801 178.319 176.300 0.363 0.000 1.101 264 R CA 1.043 57.147 56.100 0.006 0.000 0.979 264 R CB -0.047 30.019 30.300 -0.390 0.000 0.877 264 R HN 0.277 nan 8.270 nan 0.000 0.441 265 A N 0.925 124.043 122.820 0.498 0.000 1.929 265 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 265 A C 2.053 180.004 177.584 0.612 0.000 1.176 265 A CA 0.944 53.315 52.037 0.556 0.000 0.628 265 A CB -0.348 18.889 19.000 0.395 0.000 0.816 265 A HN 0.279 nan 8.150 nan 0.000 0.444 266 I N -0.142 120.726 120.570 0.496 0.000 2.286 266 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 266 I C 2.901 179.402 176.117 0.640 0.000 1.115 266 I CA 1.060 62.690 61.300 0.549 0.000 1.392 266 I CB -0.290 37.880 38.000 0.284 0.000 1.065 266 I HN 0.343 nan 8.210 nan 0.000 0.418 267 A N -0.060 123.029 122.820 0.448 0.000 1.930 267 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 267 A C 2.089 179.845 177.584 0.286 0.000 1.175 267 A CA 1.134 53.369 52.037 0.330 0.000 0.627 267 A CB -1.090 18.028 19.000 0.196 0.000 0.815 267 A HN 0.649 nan 8.150 nan 0.000 0.443 268 W N -0.449 120.956 121.300 0.174 0.000 2.335 268 W HA -0.234 4.426 4.660 -0.000 0.000 0.311 268 W C 1.893 178.378 176.519 -0.057 0.000 1.213 268 W CA 2.060 59.426 57.345 0.035 0.000 1.274 268 W CB -0.471 28.980 29.460 -0.014 0.000 1.148 268 W HN 0.457 nan 8.180 nan 0.000 0.498 269 W N 0.121 121.711 121.300 0.483 0.000 2.342 269 W HA -0.094 4.566 4.660 -0.000 0.000 0.297 269 W C 2.646 179.106 176.519 -0.098 0.000 1.213 269 W CA 1.652 59.185 57.345 0.313 0.000 1.251 269 W CB -1.095 28.677 29.460 0.521 0.000 1.136 269 W HN 0.018 nan 8.180 nan 0.000 0.526 270 G N 0.340 109.118 108.800 -0.036 0.000 2.422 270 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 270 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 270 G C 1.384 176.025 174.900 -0.432 0.000 1.146 270 G CA 1.125 45.823 45.100 -0.671 0.000 0.769 270 G HN 0.226 nan 8.290 nan 0.000 0.547 271 I N -0.001 120.380 120.570 -0.314 0.000 2.163 271 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 271 I C 3.013 178.897 176.117 -0.389 0.000 1.085 271 I CA 0.940 62.049 61.300 -0.319 0.000 1.347 271 I CB -0.128 37.671 38.000 -0.335 0.000 1.044 271 I HN 0.005 nan 8.210 nan 0.000 0.408 272 R N 0.305 120.517 120.500 -0.481 0.000 2.073 272 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 272 R C 2.217 178.119 176.300 -0.663 0.000 1.134 272 R CA 1.518 57.355 56.100 -0.438 0.000 0.952 272 R CB -0.846 29.288 30.300 -0.278 0.000 0.850 272 R HN 0.369 nan 8.270 nan 0.000 0.433 273 M N -0.176 118.773 119.600 -1.085 0.000 2.065 273 M HA -0.190 4.290 4.480 -0.000 0.000 0.259 273 M C 1.786 177.626 176.300 -0.765 0.000 1.069 273 M CA 1.816 56.177 55.300 -1.564 0.000 1.110 273 M CB -0.175 31.689 32.600 -1.226 0.000 1.328 273 M HN -0.004 nan 8.290 nan 0.000 0.405 274 V N 0.798 120.421 119.914 -0.484 0.000 2.380 274 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 274 V C 2.410 178.398 176.094 -0.177 0.000 1.063 274 V CA 2.165 64.309 62.300 -0.261 0.000 1.055 274 V CB -0.779 30.945 31.823 -0.166 0.000 0.657 274 V HN 0.522 nan 8.190 nan 0.000 0.455 275 R N -0.476 119.905 120.500 -0.200 0.000 2.075 275 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 275 R C 2.151 178.424 176.300 -0.045 0.000 1.126 275 R CA 1.718 57.750 56.100 -0.113 0.000 0.963 275 R CB -0.442 29.786 30.300 -0.120 0.000 0.858 275 R HN 0.536 nan 8.270 nan 0.000 0.435 276 D N 0.701 121.067 120.400 -0.056 0.000 2.092 276 D HA -0.139 4.501 4.640 -0.000 0.000 0.193 276 D C 1.860 178.269 176.300 0.182 0.000 0.994 276 D CA 1.246 55.309 54.000 0.107 0.000 0.828 276 D CB -0.039 40.886 40.800 0.210 0.000 0.963 276 D HN 0.072 nan 8.370 nan 0.000 0.450 277 L N 0.128 121.374 121.223 0.038 0.000 1.989 277 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 277 L C 2.343 179.315 176.870 0.169 0.000 1.071 277 L CA 1.261 56.148 54.840 0.078 0.000 0.749 277 L CB -0.837 41.164 42.059 -0.095 0.000 0.890 277 L HN 0.099 nan 8.230 nan 0.000 0.431 278 N N 0.152 118.901 118.700 0.081 0.000 2.025 278 N HA -0.181 4.559 4.740 -0.000 0.000 0.194 278 N C 1.915 177.479 175.510 0.091 0.000 1.044 278 N CA 1.642 54.745 53.050 0.089 0.000 0.851 278 N CB -0.335 38.195 38.487 0.072 0.000 1.036 278 N HN 0.320 nan 8.380 nan 0.000 0.422 279 M N 0.210 119.854 119.600 0.073 0.000 2.175 279 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 279 M C 0.599 176.934 176.300 0.058 0.000 1.063 279 M CA 1.247 56.579 55.300 0.054 0.000 1.119 279 M CB -0.125 32.498 32.600 0.038 0.000 1.377 279 M HN 0.100 nan 8.290 nan 0.000 0.415 280 N N -1.656 117.107 118.700 0.106 0.000 2.294 280 N HA 0.067 4.807 4.740 -0.000 0.000 0.186 280 N C 0.685 176.051 175.510 -0.240 0.000 1.107 280 N CA 0.701 53.727 53.050 -0.039 0.000 0.884 280 N CB 0.373 38.831 38.487 -0.048 0.000 1.030 280 N HN 0.355 nan 8.380 nan 0.000 0.482 281 Y N -0.365 119.965 120.300 0.049 0.000 2.736 281 Y HA 0.371 4.921 4.550 -0.000 0.000 0.272 281 Y C 1.847 177.772 175.900 0.042 0.000 1.118 281 Y CA -0.049 58.081 58.100 0.051 0.000 1.248 281 Y CB 0.274 38.768 38.460 0.057 0.000 1.437 281 Y HN -0.173 nan 8.280 nan 0.000 0.481 282 L N -0.821 120.527 121.223 0.208 0.000 2.221 282 L HA 0.116 4.456 4.340 -0.000 0.000 0.202 282 L C 2.513 179.430 176.870 0.078 0.000 1.074 282 L CA 0.930 55.844 54.840 0.122 0.000 0.795 282 L CB -0.516 41.593 42.059 0.084 0.000 0.960 282 L HN 0.189 nan 8.230 nan 0.000 0.458 283 A N 0.936 123.800 122.820 0.073 0.000 1.877 283 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 283 A C -0.176 177.433 177.584 0.040 0.000 1.186 283 A CA 1.526 53.594 52.037 0.052 0.000 0.620 283 A CB -1.821 17.208 19.000 0.048 0.000 0.822 283 A HN 0.248 nan 8.150 nan 0.000 0.443 284 P HA -0.137 nan 4.420 nan 0.000 0.218 284 P C 1.009 178.328 177.300 0.033 0.000 1.146 284 P CA 0.787 63.901 63.100 0.024 0.000 0.813 284 P CB -0.221 31.483 31.700 0.006 0.000 0.778 285 L N -0.309 120.943 121.223 0.048 0.000 2.633 285 L HA -0.105 4.235 4.340 -0.000 0.000 0.235 285 L C 1.843 178.733 176.870 0.032 0.000 1.163 285 L CA 0.684 55.557 54.840 0.054 0.000 0.859 285 L CB -1.041 41.064 42.059 0.077 0.000 0.973 285 L HN 0.170 nan 8.230 nan 0.000 0.451 286 N N 1.019 119.733 118.700 0.024 0.000 2.396 286 N HA -0.148 4.591 4.740 -0.000 0.000 0.180 286 N C 1.712 177.222 175.510 -0.001 0.000 1.028 286 N CA 1.211 54.267 53.050 0.011 0.000 0.893 286 N CB -0.270 38.228 38.487 0.019 0.000 0.967 286 N HN 0.230 nan 8.380 nan 0.000 0.440 287 A N 0.814 123.639 122.820 0.008 0.000 1.883 287 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 287 A C 2.159 179.744 177.584 0.002 0.000 1.186 287 A CA 1.954 53.995 52.037 0.006 0.000 0.624 287 A CB -0.772 18.237 19.000 0.015 0.000 0.822 287 A HN 0.438 nan 8.150 nan 0.000 0.444 288 S N -1.014 114.695 115.700 0.016 0.000 2.575 288 S HA 0.412 4.882 4.470 -0.000 0.000 0.215 288 S C 0.330 174.912 174.600 -0.030 0.000 0.966 288 S CA -0.215 58.005 58.200 0.032 0.000 0.911 288 S CB -0.156 63.096 63.200 0.087 0.000 0.780 288 S HN 0.360 nan 8.310 nan 0.000 0.514 289 L N 2.656 123.815 121.223 -0.108 0.000 2.334 289 L HA 0.485 4.825 4.340 -0.000 0.000 0.272 289 L C -2.231 174.435 176.870 -0.340 0.000 1.020 289 L CA -2.625 52.030 54.840 -0.308 0.000 0.812 289 L CB 0.952 42.906 42.059 -0.174 0.000 1.264 289 L HN -0.058 nan 8.230 nan 0.000 0.439 290 P HA 0.020 nan 4.420 nan 0.000 0.269 290 P C 0.138 177.340 177.300 -0.163 0.000 1.215 290 P CA -0.225 62.693 63.100 -0.304 0.000 0.780 290 P CB 0.920 32.428 31.700 -0.319 0.000 0.898 291 A N 2.605 125.366 122.820 -0.097 0.000 1.948 291 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 291 A C 2.257 179.812 177.584 -0.049 0.000 1.177 291 A CA 2.347 54.349 52.037 -0.059 0.000 0.636 291 A CB -1.784 17.190 19.000 -0.044 0.000 0.815 291 A HN 0.616 nan 8.150 nan 0.000 0.449 292 S N -0.349 115.321 115.700 -0.050 0.000 2.413 292 S HA -0.226 4.244 4.470 -0.000 0.000 0.237 292 S C 1.976 176.571 174.600 -0.008 0.000 1.044 292 S CA 1.541 59.727 58.200 -0.025 0.000 1.024 292 S CB -0.315 62.882 63.200 -0.005 0.000 0.829 292 S HN 0.544 nan 8.310 nan 0.000 0.475 293 R N 0.583 121.075 120.500 -0.014 0.000 2.127 293 R HA 0.287 4.627 4.340 -0.000 0.000 0.217 293 R C 0.818 177.187 176.300 0.114 0.000 1.074 293 R CA 0.274 56.401 56.100 0.045 0.000 0.991 293 R CB -0.746 29.558 30.300 0.007 0.000 0.895 293 R HN 0.412 nan 8.270 nan 0.000 0.450 294 L N -0.282 120.979 121.223 0.063 0.000 2.421 294 L HA 0.364 4.704 4.340 -0.000 0.000 0.263 294 L C 1.296 178.192 176.870 0.043 0.000 1.122 294 L CA -0.493 54.416 54.840 0.116 0.000 0.804 294 L CB 0.749 42.835 42.059 0.046 0.000 1.150 294 L HN 0.069 nan 8.230 nan 0.000 0.457 295 G N 0.398 109.254 108.800 0.094 0.000 2.509 295 G HA2 0.247 4.207 3.960 -0.000 0.000 0.269 295 G HA3 0.247 4.207 3.960 -0.000 0.000 0.269 295 G C 0.632 175.479 174.900 -0.089 0.000 1.416 295 G CA -0.578 44.410 45.100 -0.187 0.000 1.052 295 G HN 0.669 nan 8.290 nan 0.000 0.542 296 R N -0.833 119.603 120.500 -0.107 0.000 2.280 296 R HA -0.012 4.328 4.340 -0.000 0.000 0.207 296 R C 1.120 177.403 176.300 -0.028 0.000 1.043 296 R CA 0.747 56.805 56.100 -0.069 0.000 1.006 296 R CB 0.122 30.375 30.300 -0.079 0.000 0.885 296 R HN 0.388 nan 8.270 nan 0.000 0.467 297 Q N -0.796 119.006 119.800 0.003 0.000 2.186 297 Q HA 0.217 4.557 4.340 -0.000 0.000 0.241 297 Q C 0.364 176.377 176.000 0.021 0.000 0.849 297 Q CA 0.219 56.029 55.803 0.011 0.000 1.053 297 Q CB 1.544 30.294 28.738 0.020 0.000 1.146 297 Q HN 0.362 nan 8.270 nan 0.000 0.475 298 G N 1.554 110.367 108.800 0.021 0.000 2.225 298 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.267 298 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.267 298 G C -0.153 174.776 174.900 0.048 0.000 1.024 298 G CA 0.525 45.640 45.100 0.025 0.000 0.784 298 G HN 0.439 nan 8.290 nan 0.000 0.507 299 E N 0.183 120.435 120.200 0.086 0.000 2.283 299 E HA 0.652 5.002 4.350 -0.000 0.000 0.278 299 E C 0.525 177.196 176.600 0.119 0.000 1.027 299 E CA -0.154 56.306 56.400 0.099 0.000 0.843 299 E CB 1.466 31.239 29.700 0.122 0.000 1.062 299 E HN 0.920 nan 8.360 nan 0.000 0.401 300 A N 4.725 127.581 122.820 0.059 0.000 2.466 300 A HA 0.297 4.617 4.320 -0.000 0.000 0.238 300 A C -2.120 175.409 177.584 -0.092 0.000 1.074 300 A CA -1.027 51.025 52.037 0.025 0.000 0.774 300 A CB -0.554 18.456 19.000 0.016 0.000 1.015 300 A HN 0.553 nan 8.150 nan 0.000 0.498 301 P HA 0.161 nan 4.420 nan 0.000 0.266 301 P C -0.423 176.685 177.300 -0.320 0.000 1.195 301 P CA 0.446 63.210 63.100 -0.560 0.000 0.768 301 P CB 0.429 31.879 31.700 -0.416 0.000 0.838 302 Q N 0.676 120.250 119.800 -0.375 0.000 2.892 302 Q HA 0.795 5.134 4.340 -0.000 0.000 0.307 302 Q C -1.019 174.843 176.000 -0.230 0.000 1.039 302 Q CA -1.211 54.482 55.803 -0.184 0.000 0.792 302 Q CB 1.954 30.703 28.738 0.019 0.000 1.504 302 Q HN 0.418 nan 8.270 nan 0.000 0.487 303 A N 0.850 123.625 122.820 -0.075 0.000 2.337 303 A HA 0.652 4.972 4.320 -0.000 0.000 0.329 303 A C -1.209 176.412 177.584 0.060 0.000 1.146 303 A CA -0.393 51.609 52.037 -0.058 0.000 0.800 303 A CB 0.703 19.674 19.000 -0.049 0.000 1.220 303 A HN 0.734 nan 8.150 nan 0.000 0.472 304 D N -0.240 120.181 120.400 0.036 0.000 2.831 304 D HA 0.282 4.922 4.640 -0.000 0.000 0.240 304 D C 0.891 177.222 176.300 0.052 0.000 1.183 304 D CA 0.090 54.172 54.000 0.136 0.000 1.079 304 D CB -0.085 40.862 40.800 0.245 0.000 1.262 304 D HN 0.250 nan 8.370 nan 0.000 0.634 305 C N -0.894 118.428 119.300 0.037 0.000 2.450 305 C HA 0.142 4.602 4.460 -0.000 0.000 0.279 305 C C 2.546 177.550 174.990 0.023 0.000 1.335 305 C CA 0.420 59.440 59.018 0.003 0.000 1.749 305 C CB -1.106 26.578 27.740 -0.093 0.000 1.963 305 C HN 0.525 nan 8.230 nan 0.000 0.501 306 R N 0.900 121.378 120.500 -0.037 0.000 2.096 306 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 306 R C 2.108 178.342 176.300 -0.109 0.000 1.127 306 R CA 1.709 57.731 56.100 -0.130 0.000 0.968 306 R CB -0.431 29.745 30.300 -0.207 0.000 0.861 306 R HN 0.498 nan 8.270 nan 0.000 0.440 307 T N -0.292 114.242 114.554 -0.033 0.000 2.699 307 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 307 T C 1.851 176.512 174.700 -0.065 0.000 1.036 307 T CA 1.572 63.656 62.100 -0.026 0.000 1.147 307 T CB -0.246 68.589 68.868 -0.056 0.000 0.862 307 T HN 0.415 nan 8.240 nan 0.000 0.446 308 C N -0.128 119.134 119.300 -0.063 0.000 2.564 308 C HA 0.103 4.563 4.460 -0.000 0.000 0.281 308 C C 2.608 177.497 174.990 -0.168 0.000 1.314 308 C CA -0.177 58.765 59.018 -0.126 0.000 1.706 308 C CB -0.991 26.670 27.740 -0.131 0.000 2.109 308 C HN 0.613 nan 8.230 nan 0.000 0.502 309 H N 0.752 119.746 119.070 -0.126 0.000 2.395 309 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 309 H C 0.715 175.924 175.328 -0.199 0.000 1.070 309 H CA 0.984 56.945 56.048 -0.146 0.000 1.356 309 H CB -0.278 29.406 29.762 -0.130 0.000 1.401 309 H HN 0.598 nan 8.280 nan 0.000 0.524 310 Q N -0.698 118.999 119.800 -0.171 0.000 2.411 310 Q HA -0.233 4.106 4.340 -0.000 0.000 0.305 310 Q C 0.817 176.683 176.000 -0.223 0.000 1.273 310 Q CA 0.411 56.008 55.803 -0.344 0.000 0.895 310 Q CB -1.974 26.633 28.738 -0.219 0.000 1.198 310 Q HN 0.833 nan 8.270 nan 0.000 0.470 311 G N -2.449 106.240 108.800 -0.185 0.000 2.159 311 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.227 311 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.227 311 G C 0.035 174.845 174.900 -0.149 0.000 0.986 311 G CA -0.096 44.915 45.100 -0.148 0.000 0.651 311 G HN 0.430 nan 8.290 nan 0.000 0.523 312 V N 0.724 120.539 119.914 -0.165 0.000 2.735 312 V HA 0.605 4.725 4.120 -0.000 0.000 0.310 312 V C 1.656 177.663 176.094 -0.145 0.000 1.061 312 V CA 0.164 62.286 62.300 -0.295 0.000 0.913 312 V CB 1.508 32.981 31.823 -0.583 0.000 1.005 312 V HN 0.612 nan 8.190 nan 0.000 0.428 313 T N 0.493 114.910 114.554 -0.227 0.000 2.833 313 T HA -0.049 4.301 4.350 -0.000 0.000 0.269 313 T C 0.584 175.366 174.700 0.136 0.000 1.054 313 T CA 1.032 63.058 62.100 -0.123 0.000 1.135 313 T CB -0.099 68.590 68.868 -0.299 0.000 0.869 313 T HN 0.547 nan 8.240 nan 0.000 0.466 314 K N 2.049 122.436 120.400 -0.021 0.000 2.292 314 K HA 0.464 4.784 4.320 -0.000 0.000 0.257 314 K C -3.078 173.391 176.600 -0.218 0.000 0.940 314 K CA -2.739 53.518 56.287 -0.051 0.000 0.811 314 K CB 1.975 34.457 32.500 -0.030 0.000 1.120 314 K HN 0.002 nan 8.250 nan 0.000 0.428 315 P HA -0.038 nan 4.420 nan 0.000 0.262 315 P C -0.397 176.831 177.300 -0.120 0.000 1.182 315 P CA 0.134 63.039 63.100 -0.324 0.000 0.761 315 P CB 0.295 31.760 31.700 -0.392 0.000 0.795 316 L N 2.715 123.925 121.223 -0.022 0.000 3.781 316 L HA -0.257 4.083 4.340 -0.000 0.000 0.426 316 L C 0.071 177.165 176.870 0.374 0.000 1.197 316 L CA 0.277 55.245 54.840 0.213 0.000 0.907 316 L CB -2.385 39.755 42.059 0.135 0.000 1.812 316 L HN 0.431 nan 8.230 nan 0.000 0.956 317 F N -1.312 118.650 119.950 0.020 0.000 3.100 317 F HA -0.184 4.343 4.527 -0.000 0.000 0.283 317 F C 1.665 177.491 175.800 0.044 0.000 0.900 317 F CA 1.849 59.869 58.000 0.035 0.000 1.010 317 F CB -1.936 37.089 39.000 0.041 0.000 1.029 317 F HN 0.488 nan 8.300 nan 0.000 0.637 318 G N -1.605 107.268 108.800 0.122 0.000 2.175 318 G HA2 0.088 4.048 3.960 -0.000 0.000 0.244 318 G HA3 0.088 4.048 3.960 -0.000 0.000 0.244 318 G C 0.443 175.417 174.900 0.123 0.000 0.982 318 G CA -0.003 45.154 45.100 0.094 0.000 0.641 318 G HN 1.655 nan 8.290 nan 0.000 0.527 319 A N -0.123 122.807 122.820 0.184 0.000 2.561 319 A HA 0.606 4.926 4.320 -0.000 0.000 0.234 319 A C 0.792 178.496 177.584 0.200 0.000 1.055 319 A CA 1.551 53.710 52.037 0.204 0.000 0.756 319 A CB 0.542 19.750 19.000 0.348 0.000 0.986 319 A HN 1.803 nan 8.150 nan 0.000 0.505 320 S N 0.860 116.626 115.700 0.110 0.000 2.548 320 S HA 0.681 5.151 4.470 -0.000 0.000 0.286 320 S C 0.064 174.674 174.600 0.018 0.000 1.098 320 S CA -0.861 57.393 58.200 0.090 0.000 0.930 320 S CB 0.938 64.175 63.200 0.062 0.000 1.070 320 S HN 0.620 nan 8.310 nan 0.000 0.480 321 R N 3.030 123.565 120.500 0.059 0.000 2.659 321 R HA 0.221 4.561 4.340 -0.000 0.000 0.418 321 R C 0.952 177.365 176.300 0.188 0.000 1.076 321 R CA -0.137 56.029 56.100 0.110 0.000 1.093 321 R CB -0.504 29.910 30.300 0.190 0.000 1.400 321 R HN 0.664 nan 8.270 nan 0.000 0.583 322 L N 1.379 122.670 121.223 0.113 0.000 2.109 322 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 322 L C 1.415 178.340 176.870 0.092 0.000 1.086 322 L CA 1.819 56.725 54.840 0.110 0.000 0.760 322 L CB 0.142 42.244 42.059 0.071 0.000 0.910 322 L HN -0.064 nan 8.230 nan 0.000 0.437 323 K N -1.148 119.284 120.400 0.052 0.000 2.366 323 K HA 0.018 4.338 4.320 -0.000 0.000 0.198 323 K C 1.354 177.940 176.600 -0.022 0.000 1.044 323 K CA 0.975 57.272 56.287 0.017 0.000 0.973 323 K CB -0.625 31.875 32.500 0.001 0.000 0.767 323 K HN 0.278 nan 8.250 nan 0.000 0.475 324 D N -0.256 120.128 120.400 -0.028 0.000 2.249 324 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 324 D C -0.277 175.755 176.300 -0.447 0.000 0.962 324 D CA 0.920 54.781 54.000 -0.232 0.000 0.860 324 D CB 0.181 40.859 40.800 -0.203 0.000 0.955 324 D HN 0.275 nan 8.370 nan 0.000 0.505 325 Y N -0.589 119.763 120.300 0.087 0.000 2.662 325 Y HA 0.272 4.822 4.550 -0.000 0.000 0.358 325 Y C -1.911 174.041 175.900 0.087 0.000 1.041 325 Y CA -1.738 56.427 58.100 0.109 0.000 1.184 325 Y CB 1.877 40.468 38.460 0.218 0.000 1.114 325 Y HN -0.144 nan 8.280 nan 0.000 0.650 326 P HA -0.108 nan 4.420 nan 0.000 0.223 326 P C 0.839 178.207 177.300 0.114 0.000 1.151 326 P CA 1.266 64.429 63.100 0.106 0.000 0.787 326 P CB 0.457 32.194 31.700 0.062 0.000 0.788 327 E N 0.002 120.284 120.200 0.137 0.000 2.114 327 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 327 E C 1.582 178.253 176.600 0.117 0.000 1.008 327 E CA 1.080 57.554 56.400 0.124 0.000 0.810 327 E CB -1.175 28.605 29.700 0.132 0.000 0.739 327 E HN 0.289 nan 8.360 nan 0.000 0.456 328 L N -0.309 120.999 121.223 0.143 0.000 2.599 328 L HA 0.199 4.538 4.340 -0.000 0.000 0.230 328 L C 0.837 177.762 176.870 0.092 0.000 1.141 328 L CA 0.157 55.067 54.840 0.117 0.000 0.877 328 L CB -0.750 41.390 42.059 0.134 0.000 1.009 328 L HN 0.270 nan 8.230 nan 0.000 0.447 329 G N 0.158 109.013 108.800 0.090 0.000 2.555 329 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.686 329 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.686 329 G C -3.077 171.862 174.900 0.065 0.000 1.275 329 G CA -1.217 43.925 45.100 0.070 0.000 0.871 329 G HN -0.116 nan 8.290 nan 0.000 0.603 330 P HA 0.446 nan 4.420 nan 0.000 0.276 330 P C 0.007 177.329 177.300 0.037 0.000 1.235 330 P CA -0.406 62.715 63.100 0.035 0.000 0.772 330 P CB 0.632 32.343 31.700 0.019 0.000 0.871 331 I N 1.769 122.361 120.570 0.037 0.000 2.301 331 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 331 I C 1.479 177.612 176.117 0.028 0.000 1.046 331 I CA -0.648 60.676 61.300 0.040 0.000 1.282 331 I CB -0.584 37.446 38.000 0.050 0.000 1.409 331 I HN 0.402 nan 8.210 nan 0.000 0.484 332 K N 0.000 120.416 120.400 0.026 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.298 56.287 0.018 0.000 0.838 332 K CB 0.000 32.511 32.500 0.019 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543