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 3g7f_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 0.000 174.610 174.990 -0.633 0.000 1.270 1 C CA 0.000 58.786 59.018 -0.387 0.000 1.963 1 C CB 0.000 27.536 27.740 -0.341 0.000 2.134 2 F N 1.430 121.343 119.950 -0.062 0.000 2.654 2 F HA 0.589 5.116 4.527 -0.000 0.000 0.334 2 F C -0.156 175.576 175.800 -0.114 0.000 1.078 2 F CA -0.597 57.356 58.000 -0.078 0.000 0.986 2 F CB 0.709 39.679 39.000 -0.051 0.000 1.362 2 F HN -0.077 nan 8.300 nan 0.000 0.498 3 E N 2.122 122.369 120.200 0.078 0.000 2.185 3 E HA 0.341 4.691 4.350 -0.000 0.000 0.261 3 E C -2.484 174.128 176.600 0.020 0.000 0.879 3 E CA -1.993 54.316 56.400 -0.150 0.000 0.756 3 E CB 1.453 30.835 29.700 -0.531 0.000 1.152 3 E HN 0.193 nan 8.360 nan 0.000 0.416 4 P HA 0.203 nan 4.420 nan 0.000 0.275 4 P C -2.475 174.923 177.300 0.163 0.000 1.228 4 P CA -1.236 61.940 63.100 0.127 0.000 0.786 4 P CB 0.051 31.822 31.700 0.117 0.000 0.927 5 P HA 0.294 nan 4.420 nan 0.000 0.276 5 P C -2.220 175.116 177.300 0.059 0.000 1.261 5 P CA -1.212 61.936 63.100 0.079 0.000 0.800 5 P CB -1.007 30.716 31.700 0.038 0.000 1.066 6 P HA 0.355 nan 4.420 nan 0.000 0.277 6 P C -1.075 176.261 177.300 0.061 0.000 1.240 6 P CA -0.420 62.703 63.100 0.038 0.000 0.798 6 P CB 0.612 32.322 31.700 0.016 0.000 0.979 7 A N 1.640 124.498 122.820 0.064 0.000 2.301 7 A HA 0.507 4.827 4.320 -0.000 0.000 0.312 7 A C 0.232 177.844 177.584 0.047 0.000 1.182 7 A CA -0.417 51.666 52.037 0.076 0.000 0.826 7 A CB 0.092 19.136 19.000 0.075 0.000 1.134 7 A HN 0.508 nan 8.150 nan 0.000 0.501 8 T N 2.613 117.195 114.554 0.045 0.000 2.794 8 T HA 0.495 4.845 4.350 -0.000 0.000 0.296 8 T C 0.459 175.185 174.700 0.043 0.000 0.949 8 T CA 0.441 62.563 62.100 0.037 0.000 1.101 8 T CB 0.283 69.173 68.868 0.035 0.000 0.905 8 T HN 0.890 nan 8.240 nan 0.000 0.516 9 T N 0.111 114.687 114.554 0.038 0.000 2.876 9 T HA 0.753 5.103 4.350 -0.000 0.000 0.289 9 T C 0.027 174.752 174.700 0.043 0.000 1.014 9 T CA -0.953 61.172 62.100 0.041 0.000 0.986 9 T CB 1.786 70.674 68.868 0.033 0.000 1.021 9 T HN 0.582 nan 8.240 nan 0.000 0.458 10 T N -0.143 114.444 114.554 0.055 0.000 2.927 10 T HA 0.640 4.990 4.350 -0.000 0.000 0.286 10 T C -0.729 174.002 174.700 0.052 0.000 1.040 10 T CA -0.903 61.233 62.100 0.059 0.000 1.010 10 T CB 1.969 70.889 68.868 0.087 0.000 1.177 10 T HN 0.879 nan 8.240 nan 0.000 0.546 11 Q N 0.256 120.082 119.800 0.043 0.000 2.330 11 Q HA 0.513 4.853 4.340 -0.000 0.000 0.269 11 Q C -0.103 175.917 176.000 0.033 0.000 1.022 11 Q CA -0.672 55.147 55.803 0.028 0.000 0.796 11 Q CB 1.561 30.299 28.738 0.000 0.000 1.271 11 Q HN 0.986 nan 8.270 nan 0.000 0.450 12 T N -0.255 114.319 114.554 0.034 0.000 3.091 12 T HA 0.486 4.836 4.350 -0.000 0.000 0.277 12 T C 0.333 175.040 174.700 0.012 0.000 0.996 12 T CA 0.109 62.218 62.100 0.015 0.000 0.897 12 T CB 0.753 69.627 68.868 0.010 0.000 1.109 12 T HN 0.513 nan 8.240 nan 0.000 0.534 13 G N 0.570 109.388 108.800 0.029 0.000 2.695 13 G HA2 0.555 4.514 3.960 -0.000 0.000 0.290 13 G HA3 0.555 4.514 3.960 -0.000 0.000 0.290 13 G C -1.334 173.621 174.900 0.093 0.000 1.410 13 G CA -1.090 44.045 45.100 0.059 0.000 0.844 13 G HN 0.188 nan 8.290 nan 0.000 0.478 14 F N 2.013 121.952 119.950 -0.020 0.000 2.642 14 F HA 0.189 4.715 4.527 -0.000 0.000 0.371 14 F C 1.818 177.610 175.800 -0.012 0.000 1.120 14 F CA -0.313 57.678 58.000 -0.016 0.000 1.331 14 F CB 0.634 39.623 39.000 -0.019 0.000 1.044 14 F HN 0.577 nan 8.300 nan 0.000 0.594 15 R N 3.947 123.989 120.500 -0.762 0.000 2.583 15 R HA 0.334 4.674 4.340 -0.000 0.000 0.274 15 R C 0.828 176.942 176.300 -0.311 0.000 0.998 15 R CA 0.450 56.242 56.100 -0.515 0.000 1.081 15 R CB -0.451 29.501 30.300 -0.581 0.000 0.940 15 R HN 1.179 nan 8.270 nan 0.000 0.413 16 G N 2.110 110.830 108.800 -0.132 0.000 2.175 16 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 16 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 16 G C 0.459 175.366 174.900 0.012 0.000 0.982 16 G CA 0.218 45.293 45.100 -0.041 0.000 0.641 16 G HN 0.556 nan 8.290 nan 0.000 0.527 17 L N 0.730 121.968 121.223 0.025 0.000 2.607 17 L HA 0.426 4.766 4.340 -0.000 0.000 0.228 17 L C 1.768 178.646 176.870 0.014 0.000 1.123 17 L CA 0.626 55.488 54.840 0.035 0.000 0.890 17 L CB 0.323 42.421 42.059 0.066 0.000 1.103 17 L HN 0.460 nan 8.230 nan 0.000 0.468 18 S N 1.002 116.706 115.700 0.006 0.000 3.559 18 S HA -0.212 4.258 4.470 -0.000 0.000 0.369 18 S C 0.194 174.808 174.600 0.023 0.000 0.987 18 S CA 0.581 58.787 58.200 0.010 0.000 1.187 18 S CB -0.854 62.352 63.200 0.010 0.000 0.914 18 S HN 0.376 nan 8.310 nan 0.000 0.480 19 M N 1.162 120.777 119.600 0.026 0.000 2.149 19 M HA 0.621 5.101 4.480 -0.000 0.000 0.342 19 M C 0.587 176.918 176.300 0.053 0.000 1.068 19 M CA 0.360 55.685 55.300 0.041 0.000 0.991 19 M CB 1.859 34.480 32.600 0.035 0.000 1.596 19 M HN 0.551 nan 8.290 nan 0.000 0.439 20 G N 2.248 111.096 108.800 0.080 0.000 2.337 20 G HA2 0.118 4.078 3.960 -0.000 0.000 0.298 20 G HA3 0.118 4.078 3.960 -0.000 0.000 0.298 20 G C -1.819 173.151 174.900 0.117 0.000 1.335 20 G CA -1.030 44.132 45.100 0.104 0.000 0.875 20 G HN 0.604 nan 8.290 nan 0.000 0.579 21 E N -1.178 119.100 120.200 0.129 0.000 2.373 21 E HA 0.495 4.845 4.350 -0.000 0.000 0.263 21 E C -0.586 176.050 176.600 0.060 0.000 1.073 21 E CA -0.475 55.979 56.400 0.090 0.000 0.894 21 E CB 2.133 31.881 29.700 0.080 0.000 1.008 21 E HN 0.302 nan 8.360 nan 0.000 0.420 22 V N 4.049 123.987 119.914 0.041 0.000 2.462 22 V HA 0.301 4.421 4.120 -0.000 0.000 0.288 22 V C -0.662 175.458 176.094 0.044 0.000 1.020 22 V CA -0.547 61.779 62.300 0.043 0.000 0.857 22 V CB 0.542 32.389 31.823 0.040 0.000 1.013 22 V HN 0.466 nan 8.190 nan 0.000 0.431 23 L N 3.229 124.487 121.223 0.058 0.000 2.354 23 L HA 0.619 4.959 4.340 -0.000 0.000 0.269 23 L C -0.568 176.377 176.870 0.124 0.000 1.005 23 L CA -0.920 53.966 54.840 0.076 0.000 0.819 23 L CB 2.164 44.260 42.059 0.061 0.000 1.311 23 L HN 0.596 nan 8.230 nan 0.000 0.423 24 H N 3.299 122.381 119.070 0.021 0.000 2.640 24 H HA 0.286 4.842 4.556 -0.000 0.000 0.297 24 H C -2.081 173.264 175.328 0.028 0.000 1.073 24 H CA -1.920 54.142 56.048 0.023 0.000 1.305 24 H CB 1.433 31.206 29.762 0.020 0.000 1.404 24 H HN 0.244 nan 8.280 nan 0.000 0.459 25 P HA -0.251 nan 4.420 nan 0.000 0.216 25 P C 1.125 178.296 177.300 -0.214 0.000 1.154 25 P CA 2.312 65.298 63.100 -0.190 0.000 0.865 25 P CB 0.138 31.736 31.700 -0.169 0.000 0.789 26 A N -1.191 121.391 122.820 -0.398 0.000 1.940 26 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 26 A C 2.222 179.788 177.584 -0.029 0.000 1.176 26 A CA 2.478 54.407 52.037 -0.180 0.000 0.631 26 A CB -1.824 17.092 19.000 -0.141 0.000 0.814 26 A HN 0.192 nan 8.150 nan 0.000 0.446 27 T N -0.468 114.110 114.554 0.040 0.000 2.737 27 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 27 T C 1.904 176.659 174.700 0.091 0.000 1.038 27 T CA 1.439 63.605 62.100 0.109 0.000 1.144 27 T CB -0.468 68.499 68.868 0.166 0.000 0.866 27 T HN 0.157 nan 8.240 nan 0.000 0.434 28 V N 1.705 121.666 119.914 0.078 0.000 2.255 28 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 28 V C 2.534 178.660 176.094 0.053 0.000 1.051 28 V CA 1.868 64.241 62.300 0.121 0.000 1.018 28 V CB -0.594 31.288 31.823 0.098 0.000 0.641 28 V HN 0.433 nan 8.190 nan 0.000 0.445 29 K N 0.048 120.439 120.400 -0.014 0.000 2.059 29 K HA -0.267 4.053 4.320 -0.000 0.000 0.212 29 K C 2.174 178.762 176.600 -0.021 0.000 1.050 29 K CA 1.906 58.164 56.287 -0.048 0.000 0.927 29 K CB -0.421 32.051 32.500 -0.048 0.000 0.714 29 K HN 0.454 nan 8.250 nan 0.000 0.447 30 A N 0.949 123.782 122.820 0.021 0.000 1.933 30 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 30 A C 1.910 179.538 177.584 0.074 0.000 1.175 30 A CA 1.740 53.804 52.037 0.044 0.000 0.628 30 A CB -0.320 18.714 19.000 0.057 0.000 0.814 30 A HN 0.318 nan 8.150 nan 0.000 0.444 31 K N -0.389 120.084 120.400 0.122 0.000 2.103 31 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 31 K C 2.069 178.809 176.600 0.233 0.000 1.052 31 K CA 1.348 57.769 56.287 0.223 0.000 0.945 31 K CB -0.117 32.578 32.500 0.326 0.000 0.722 31 K HN 0.380 nan 8.250 nan 0.000 0.443 32 K N 0.950 121.328 120.400 -0.037 0.000 2.103 32 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 32 K C 1.905 178.449 176.600 -0.093 0.000 1.048 32 K CA 1.496 57.577 56.287 -0.344 0.000 0.930 32 K CB 0.057 32.238 32.500 -0.532 0.000 0.716 32 K HN 0.199 nan 8.250 nan 0.000 0.444 33 E N 0.006 120.190 120.200 -0.027 0.000 2.072 33 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 33 E C 2.101 178.738 176.600 0.062 0.000 0.982 33 E CA 0.611 57.017 56.400 0.011 0.000 0.803 33 E CB 0.050 29.757 29.700 0.011 0.000 0.755 33 E HN 0.175 nan 8.360 nan 0.000 0.453 34 R N 0.979 121.532 120.500 0.088 0.000 2.083 34 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 34 R C 1.140 177.533 176.300 0.155 0.000 1.137 34 R CA 1.912 58.082 56.100 0.116 0.000 0.951 34 R CB 0.002 30.374 30.300 0.119 0.000 0.851 34 R HN 0.076 nan 8.270 nan 0.000 0.434 35 D N -0.088 120.420 120.400 0.180 0.000 2.277 35 D HA -0.002 4.638 4.640 -0.000 0.000 0.208 35 D C 1.340 177.780 176.300 0.233 0.000 0.962 35 D CA 1.015 55.156 54.000 0.236 0.000 0.865 35 D CB 0.057 41.058 40.800 0.335 0.000 0.939 35 D HN 0.350 nan 8.370 nan 0.000 0.510 36 A N 0.432 123.341 122.820 0.148 0.000 2.239 36 A HA -0.119 4.201 4.320 -0.000 0.000 0.209 36 A C 1.813 179.477 177.584 0.134 0.000 1.171 36 A CA 0.576 52.685 52.037 0.120 0.000 0.768 36 A CB -0.397 18.629 19.000 0.042 0.000 0.790 36 A HN 0.179 nan 8.150 nan 0.000 0.478 37 Q N -1.456 118.447 119.800 0.171 0.000 2.436 37 Q HA -0.051 4.289 4.340 -0.000 0.000 0.209 37 Q C -0.277 175.808 176.000 0.141 0.000 0.965 37 Q CA -0.181 55.721 55.803 0.165 0.000 0.910 37 Q CB -0.111 28.748 28.738 0.202 0.000 0.980 37 Q HN 0.658 nan 8.270 nan 0.000 0.491 38 Y N 3.160 123.426 120.300 -0.057 0.000 2.847 38 Y HA -0.044 4.506 4.550 0.000 0.000 0.370 38 Y C -2.016 173.730 175.900 -0.257 0.000 1.335 38 Y CA -2.443 55.393 58.100 -0.440 0.000 1.693 38 Y CB -0.318 38.045 38.460 -0.162 0.000 1.209 38 Y HN 0.067 nan 8.280 nan 0.000 0.517 39 P HA -0.026 nan 4.420 nan 0.000 0.263 39 P C -2.405 174.878 177.300 -0.028 0.000 1.175 39 P CA -0.546 62.564 63.100 0.016 0.000 0.761 39 P CB -0.008 31.726 31.700 0.057 0.000 0.794 40 P HA 0.060 nan 4.420 nan 0.000 0.272 40 P C -0.514 176.789 177.300 0.005 0.000 1.230 40 P CA -0.182 62.889 63.100 -0.048 0.000 0.788 40 P CB 0.452 32.133 31.700 -0.032 0.000 0.949 41 A N 2.623 125.446 122.820 0.006 0.000 2.531 41 A HA 0.148 4.468 4.320 -0.000 0.000 0.236 41 A C 0.595 178.182 177.584 0.004 0.000 1.062 41 A CA -0.141 51.928 52.037 0.052 0.000 0.760 41 A CB -0.761 18.197 19.000 -0.071 0.000 0.995 41 A HN 0.516 nan 8.150 nan 0.000 0.501 42 L N 1.475 122.718 121.223 0.033 0.000 2.452 42 L HA 0.344 4.684 4.340 -0.000 0.000 0.267 42 L C 1.244 178.072 176.870 -0.069 0.000 1.188 42 L CA -0.230 54.602 54.840 -0.014 0.000 0.821 42 L CB 0.409 42.478 42.059 0.017 0.000 1.102 42 L HN 0.865 nan 8.230 nan 0.000 0.470 43 A N 2.264 125.054 122.820 -0.050 0.000 2.561 43 A HA 0.373 4.693 4.320 -0.000 0.000 0.234 43 A C 0.489 178.033 177.584 -0.067 0.000 1.055 43 A CA 0.083 52.088 52.037 -0.053 0.000 0.756 43 A CB -0.029 18.950 19.000 -0.034 0.000 0.986 43 A HN 0.819 nan 8.150 nan 0.000 0.505 44 A N 1.548 124.325 122.820 -0.073 0.000 2.445 44 A HA 0.496 4.816 4.320 -0.000 0.000 0.242 44 A C 0.425 177.983 177.584 -0.042 0.000 1.075 44 A CA 0.366 52.359 52.037 -0.074 0.000 0.777 44 A CB -0.175 18.783 19.000 -0.070 0.000 1.013 44 A HN 2.187 nan 8.150 nan 0.000 0.493 45 V N -0.092 119.803 119.914 -0.032 0.000 2.680 45 V HA 0.563 4.683 4.120 -0.000 0.000 0.309 45 V C -0.111 175.979 176.094 -0.006 0.000 1.052 45 V CA -1.219 61.075 62.300 -0.011 0.000 0.908 45 V CB 1.510 33.336 31.823 0.005 0.000 1.001 45 V HN 0.840 nan 8.190 nan 0.000 0.431 46 K N 2.699 123.097 120.400 -0.002 0.000 2.350 46 K HA 0.552 4.872 4.320 -0.000 0.000 0.279 46 K C 0.495 177.100 176.600 0.008 0.000 1.027 46 K CA 0.233 56.520 56.287 0.000 0.000 0.969 46 K CB 1.292 33.791 32.500 -0.001 0.000 0.954 46 K HN 1.134 nan 8.250 nan 0.000 0.474 47 A N 4.220 127.046 122.820 0.010 0.000 2.548 47 A HA 0.024 4.344 4.320 -0.000 0.000 0.247 47 A C -0.307 177.282 177.584 0.008 0.000 1.067 47 A CA 0.651 52.697 52.037 0.015 0.000 0.757 47 A CB 0.128 19.137 19.000 0.015 0.000 0.996 47 A HN 0.804 nan 8.150 nan 0.000 0.504 48 E N 0.972 121.176 120.200 0.007 0.000 2.321 48 E HA 0.504 4.854 4.350 -0.000 0.000 0.281 48 E C 0.119 176.713 176.600 -0.009 0.000 0.910 48 E CA 0.167 56.567 56.400 -0.001 0.000 0.770 48 E CB 1.891 31.591 29.700 -0.000 0.000 1.225 48 E HN 1.796 nan 8.360 nan 0.000 0.417 49 G N 3.279 112.070 108.800 -0.015 0.000 2.693 49 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.226 49 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.226 49 G C -2.455 172.425 174.900 -0.033 0.000 1.354 49 G CA -0.683 44.401 45.100 -0.027 0.000 0.873 49 G HN 0.451 nan 8.290 nan 0.000 0.562 50 P HA 0.393 nan 4.420 nan 0.000 0.274 50 P C -2.411 174.847 177.300 -0.069 0.000 1.237 50 P CA -1.043 62.022 63.100 -0.058 0.000 0.793 50 P CB 0.237 31.893 31.700 -0.074 0.000 0.977 51 P HA -0.045 nan 4.420 nan 0.000 0.269 51 P C 1.129 178.360 177.300 -0.114 0.000 1.209 51 P CA -0.057 63.012 63.100 -0.051 0.000 0.776 51 P CB 0.424 32.111 31.700 -0.020 0.000 0.876 52 V N -0.145 119.684 119.914 -0.142 0.000 3.241 52 V HA -0.153 3.967 4.120 -0.000 0.000 0.269 52 V C 1.971 177.960 176.094 -0.175 0.000 1.151 52 V CA 1.733 63.859 62.300 -0.289 0.000 1.158 52 V CB -1.982 29.610 31.823 -0.385 0.000 0.764 52 V HN 0.587 nan 8.190 nan 0.000 0.508 53 S N 0.471 116.123 115.700 -0.080 0.000 2.402 53 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 53 S C 1.906 176.479 174.600 -0.045 0.000 1.021 53 S CA 1.514 59.694 58.200 -0.032 0.000 0.974 53 S CB -0.479 62.719 63.200 -0.002 0.000 0.800 53 S HN 0.726 nan 8.310 nan 0.000 0.484 54 Q N 0.583 120.339 119.800 -0.073 0.000 2.123 54 Q HA 0.077 4.417 4.340 -0.000 0.000 0.196 54 Q C 2.415 178.347 176.000 -0.113 0.000 0.958 54 Q CA 1.279 57.038 55.803 -0.074 0.000 0.841 54 Q CB -0.309 28.387 28.738 -0.069 0.000 0.915 54 Q HN 0.485 nan 8.270 nan 0.000 0.455 55 V N -0.111 119.674 119.914 -0.214 0.000 2.323 55 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 55 V C 0.712 176.637 176.094 -0.281 0.000 1.041 55 V CA 1.330 63.431 62.300 -0.333 0.000 1.025 55 V CB -0.389 31.079 31.823 -0.590 0.000 0.656 55 V HN 0.168 nan 8.190 nan 0.000 0.451 56 Y N 0.461 120.687 120.300 -0.124 0.000 2.458 56 Y HA 0.404 4.954 4.550 -0.000 0.000 0.322 56 Y C 1.441 177.299 175.900 -0.071 0.000 1.259 56 Y CA -1.592 56.434 58.100 -0.123 0.000 1.302 56 Y CB 0.661 38.984 38.460 -0.228 0.000 1.314 56 Y HN -0.073 nan 8.280 nan 0.000 0.509 57 K N -0.142 120.351 120.400 0.155 0.000 2.284 57 K HA 0.040 4.360 4.320 -0.000 0.000 0.198 57 K C 0.161 176.807 176.600 0.076 0.000 1.048 57 K CA 0.775 57.111 56.287 0.082 0.000 0.987 57 K CB 0.358 32.893 32.500 0.058 0.000 0.800 57 K HN 0.352 nan 8.250 nan 0.000 0.486 58 N N 0.969 119.728 118.700 0.099 0.000 2.628 58 N HA 0.079 4.819 4.740 -0.000 0.000 0.299 58 N C -1.786 173.825 175.510 0.168 0.000 1.834 58 N CA -0.131 52.992 53.050 0.121 0.000 0.871 58 N CB 0.886 39.444 38.487 0.119 0.000 1.377 58 N HN -0.218 nan 8.380 nan 0.000 0.493 59 V N 1.828 121.819 119.914 0.129 0.000 2.348 59 V HA 0.290 4.410 4.120 -0.000 0.000 0.270 59 V C 1.015 177.188 176.094 0.132 0.000 1.037 59 V CA -0.194 62.192 62.300 0.144 0.000 0.872 59 V CB 1.379 33.241 31.823 0.066 0.000 1.002 59 V HN 0.252 nan 8.190 nan 0.000 0.464 60 K N 2.901 123.391 120.400 0.150 0.000 2.348 60 K HA 0.164 4.484 4.320 -0.000 0.000 0.194 60 K C 1.171 177.843 176.600 0.120 0.000 1.052 60 K CA 0.355 56.715 56.287 0.122 0.000 1.004 60 K CB 0.815 33.386 32.500 0.118 0.000 0.873 60 K HN 0.555 nan 8.250 nan 0.000 0.523 61 V N 0.367 120.366 119.914 0.142 0.000 2.911 61 V HA 0.041 4.161 4.120 -0.000 0.000 0.237 61 V C 1.231 177.417 176.094 0.154 0.000 1.156 61 V CA 0.511 62.891 62.300 0.133 0.000 1.180 61 V CB 0.208 32.103 31.823 0.120 0.000 0.932 61 V HN 0.110 nan 8.190 nan 0.000 0.483 62 L N 1.319 122.673 121.223 0.218 0.000 2.728 62 L HA 0.321 4.661 4.340 -0.000 0.000 0.235 62 L C 2.213 179.230 176.870 0.245 0.000 1.197 62 L CA 0.574 55.573 54.840 0.264 0.000 0.992 62 L CB -0.554 41.733 42.059 0.380 0.000 1.263 62 L HN 0.381 nan 8.230 nan 0.000 0.484 63 G N 0.466 109.361 108.800 0.159 0.000 2.517 63 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.222 63 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.222 63 G C 1.328 176.272 174.900 0.073 0.000 1.109 63 G CA 0.788 45.943 45.100 0.093 0.000 0.746 63 G HN 0.389 nan 8.290 nan 0.000 0.576 64 N N -0.199 118.556 118.700 0.091 0.000 2.459 64 N HA 0.083 4.823 4.740 -0.000 0.000 0.181 64 N C 0.932 176.489 175.510 0.078 0.000 1.046 64 N CA 0.032 53.125 53.050 0.070 0.000 0.904 64 N CB -0.046 38.482 38.487 0.069 0.000 0.964 64 N HN 0.284 nan 8.380 nan 0.000 0.444 65 L N 0.950 122.249 121.223 0.126 0.000 2.439 65 L HA 0.122 4.462 4.340 -0.000 0.000 0.269 65 L C 1.067 178.000 176.870 0.105 0.000 1.179 65 L CA -0.371 54.558 54.840 0.148 0.000 0.828 65 L CB 0.484 42.699 42.059 0.259 0.000 1.106 65 L HN 0.174 nan 8.230 nan 0.000 0.467 66 T N -2.076 112.530 114.554 0.086 0.000 2.788 66 T HA 0.053 4.403 4.350 -0.000 0.000 0.287 66 T C 0.936 175.687 174.700 0.085 0.000 1.007 66 T CA -0.518 61.608 62.100 0.043 0.000 1.005 66 T CB 1.290 70.176 68.868 0.030 0.000 1.012 66 T HN 0.745 nan 8.240 nan 0.000 0.530 67 E N 0.783 120.991 120.200 0.014 0.000 2.049 67 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 67 E C 2.322 179.034 176.600 0.187 0.000 1.007 67 E CA 1.499 57.936 56.400 0.060 0.000 0.809 67 E CB -0.710 28.962 29.700 -0.046 0.000 0.749 67 E HN 0.808 nan 8.360 nan 0.000 0.450 68 A N 0.610 123.498 122.820 0.114 0.000 1.933 68 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 68 A C 1.958 179.614 177.584 0.120 0.000 1.175 68 A CA 1.698 53.798 52.037 0.105 0.000 0.628 68 A CB -0.514 18.521 19.000 0.058 0.000 0.814 68 A HN 0.366 nan 8.150 nan 0.000 0.444 69 E N -1.414 118.864 120.200 0.130 0.000 2.047 69 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 69 E C 1.772 178.479 176.600 0.178 0.000 0.987 69 E CA 1.254 57.732 56.400 0.130 0.000 0.799 69 E CB -0.276 29.497 29.700 0.122 0.000 0.752 69 E HN 0.687 nan 8.360 nan 0.000 0.449 70 F N 1.378 121.387 119.950 0.098 0.000 2.095 70 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 70 F C 1.922 177.784 175.800 0.103 0.000 1.104 70 F CA 1.334 59.409 58.000 0.124 0.000 1.232 70 F CB -0.028 39.090 39.000 0.196 0.000 0.987 70 F HN -0.080 nan 8.300 nan 0.000 0.475 71 L N -0.197 121.179 121.223 0.254 0.000 2.109 71 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 71 L C 2.646 179.509 176.870 -0.012 0.000 1.086 71 L CA 1.260 56.170 54.840 0.117 0.000 0.760 71 L CB -0.686 41.484 42.059 0.185 0.000 0.910 71 L HN 0.093 nan 8.230 nan 0.000 0.437 72 R N 0.056 120.567 120.500 0.019 0.000 2.094 72 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 72 R C 2.220 178.495 176.300 -0.042 0.000 1.137 72 R CA 2.347 58.450 56.100 0.004 0.000 0.943 72 R CB -0.451 29.877 30.300 0.047 0.000 0.850 72 R HN 0.249 nan 8.270 nan 0.000 0.433 73 T N 1.421 115.941 114.554 -0.058 0.000 2.653 73 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 73 T C 1.849 176.366 174.700 -0.304 0.000 1.035 73 T CA 1.790 63.794 62.100 -0.160 0.000 1.154 73 T CB -0.147 68.615 68.868 -0.177 0.000 0.862 73 T HN 0.211 nan 8.240 nan 0.000 0.441 74 M N 1.211 120.606 119.600 -0.341 0.000 2.159 74 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 74 M C 2.497 178.665 176.300 -0.220 0.000 1.063 74 M CA 1.440 56.572 55.300 -0.280 0.000 1.110 74 M CB -1.686 30.770 32.600 -0.239 0.000 1.374 74 M HN 0.297 nan 8.290 nan 0.000 0.411 75 T N 1.049 115.481 114.554 -0.204 0.000 2.737 75 T HA -0.033 4.317 4.350 -0.000 0.000 0.265 75 T C 1.958 176.451 174.700 -0.346 0.000 1.038 75 T CA 1.577 63.558 62.100 -0.198 0.000 1.144 75 T CB -0.339 68.450 68.868 -0.132 0.000 0.866 75 T HN 0.478 nan 8.240 nan 0.000 0.434 76 A N 1.334 123.843 122.820 -0.519 0.000 1.883 76 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 76 A C 2.312 179.174 177.584 -1.203 0.000 1.186 76 A CA 1.305 52.672 52.037 -1.116 0.000 0.624 76 A CB -0.915 17.119 19.000 -1.610 0.000 0.822 76 A HN 0.505 nan 8.150 nan 0.000 0.444 77 I N -0.330 119.842 120.570 -0.664 0.000 2.151 77 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 77 I C 2.616 178.631 176.117 -0.169 0.000 1.080 77 I CA 1.957 63.106 61.300 -0.251 0.000 1.339 77 I CB -0.665 37.238 38.000 -0.163 0.000 1.039 77 I HN 0.304 nan 8.210 nan 0.000 0.409 78 T N -0.107 114.329 114.554 -0.197 0.000 2.746 78 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 78 T C 1.729 176.363 174.700 -0.110 0.000 1.039 78 T CA 1.361 63.388 62.100 -0.121 0.000 1.142 78 T CB -0.282 68.530 68.868 -0.093 0.000 0.866 78 T HN 0.409 nan 8.240 nan 0.000 0.444 79 E N -0.261 119.818 120.200 -0.202 0.000 2.110 79 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 79 E C 2.008 178.655 176.600 0.078 0.000 0.988 79 E CA 1.026 57.346 56.400 -0.132 0.000 0.804 79 E CB -0.027 29.505 29.700 -0.280 0.000 0.745 79 E HN 0.565 nan 8.360 nan 0.000 0.458 80 W N -0.456 120.866 121.300 0.036 0.000 2.494 80 W HA 0.041 4.702 4.660 0.000 0.000 0.286 80 W C 1.952 178.509 176.519 0.064 0.000 1.218 80 W CA 0.312 57.746 57.345 0.149 0.000 1.313 80 W CB -0.536 28.988 29.460 0.105 0.000 1.105 80 W HN -0.057 nan 8.180 nan 0.000 0.561 81 V N -0.179 119.819 119.914 0.141 0.000 2.806 81 V HA 0.013 4.133 4.120 -0.000 0.000 0.239 81 V C 1.031 177.040 176.094 -0.142 0.000 1.113 81 V CA 1.553 63.796 62.300 -0.095 0.000 1.137 81 V CB -0.362 31.297 31.823 -0.273 0.000 0.865 81 V HN 0.078 nan 8.190 nan 0.000 0.482 82 S N -0.303 115.311 115.700 -0.143 0.000 2.327 82 S HA 0.317 4.787 4.470 -0.000 0.000 0.203 82 S C -1.757 172.776 174.600 -0.113 0.000 1.326 82 S CA -0.803 57.260 58.200 -0.227 0.000 1.248 82 S CB 0.806 63.780 63.200 -0.377 0.000 1.199 82 S HN 0.347 nan 8.310 nan 0.000 0.422 83 P HA -0.102 nan 4.420 nan 0.000 0.221 83 P C 1.198 178.484 177.300 -0.022 0.000 1.150 83 P CA 1.086 64.173 63.100 -0.022 0.000 0.800 83 P CB 0.139 31.850 31.700 0.019 0.000 0.787 84 Q N -0.254 119.526 119.800 -0.033 0.000 2.187 84 Q HA -0.113 4.227 4.340 -0.000 0.000 0.199 84 Q C 1.826 177.815 176.000 -0.019 0.000 0.957 84 Q CA 1.197 56.987 55.803 -0.022 0.000 0.857 84 Q CB -0.143 28.581 28.738 -0.022 0.000 0.929 84 Q HN 0.299 nan 8.270 nan 0.000 0.453 85 E N -0.516 119.655 120.200 -0.047 0.000 2.216 85 E HA 0.153 4.503 4.350 -0.000 0.000 0.192 85 E C 0.643 177.272 176.600 0.048 0.000 0.973 85 E CA 0.633 57.041 56.400 0.012 0.000 0.851 85 E CB 0.382 30.085 29.700 0.004 0.000 0.804 85 E HN 0.354 nan 8.360 nan 0.000 0.477 86 G N -0.354 108.457 108.800 0.018 0.000 2.698 86 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.225 86 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.225 86 G C 0.978 175.920 174.900 0.071 0.000 1.345 86 G CA -0.574 44.545 45.100 0.032 0.000 0.871 86 G HN 0.205 nan 8.290 nan 0.000 0.540 87 C N -0.136 119.206 119.300 0.071 0.000 2.403 87 C HA -0.026 4.434 4.460 -0.000 0.000 0.279 87 C C 3.210 178.305 174.990 0.174 0.000 1.269 87 C CA 2.529 61.622 59.018 0.126 0.000 1.774 87 C CB -1.707 26.095 27.740 0.104 0.000 1.993 87 C HN 1.337 nan 8.230 nan 0.000 0.496 88 T N -2.831 111.802 114.554 0.131 0.000 3.148 88 T HA -0.087 4.263 4.350 -0.000 0.000 0.253 88 T C 1.376 176.124 174.700 0.080 0.000 1.134 88 T CA 0.479 62.647 62.100 0.113 0.000 1.051 88 T CB -0.599 68.311 68.868 0.070 0.000 0.959 88 T HN 0.575 nan 8.240 nan 0.000 0.525 89 Y N 1.226 121.514 120.300 -0.020 0.000 2.165 89 Y HA -0.131 4.419 4.550 -0.000 0.000 0.286 89 Y C 2.309 178.135 175.900 -0.124 0.000 1.155 89 Y CA 1.025 59.082 58.100 -0.072 0.000 1.164 89 Y CB -0.500 37.914 38.460 -0.076 0.000 0.978 89 Y HN 0.383 nan 8.280 nan 0.000 0.513 90 C N -1.226 118.035 119.300 -0.064 0.000 2.791 90 C HA 0.210 4.670 4.460 -0.000 0.000 0.288 90 C C 0.316 175.199 174.990 -0.177 0.000 1.271 90 C CA -0.345 58.556 59.018 -0.195 0.000 1.726 90 C CB -0.810 26.789 27.740 -0.236 0.000 2.145 90 C HN 0.322 nan 8.230 nan 0.000 0.572 91 H N 1.115 120.213 119.070 0.047 0.000 2.492 91 H HA 0.284 4.840 4.556 0.000 0.000 0.345 91 H C -1.081 174.243 175.328 -0.006 0.000 1.136 91 H CA -0.158 55.923 56.048 0.055 0.000 1.202 91 H CB 1.130 30.931 29.762 0.065 0.000 1.524 91 H HN 0.122 nan 8.280 nan 0.000 0.506 92 D N 2.088 122.565 120.400 0.128 0.000 2.338 92 D HA -0.041 4.599 4.640 -0.000 0.000 0.255 92 D C 1.210 177.539 176.300 0.049 0.000 1.237 92 D CA -0.091 53.938 54.000 0.048 0.000 0.883 92 D CB 0.563 41.367 40.800 0.006 0.000 1.087 92 D HN 0.695 nan 8.370 nan 0.000 0.485 93 E N 2.641 122.862 120.200 0.035 0.000 2.284 93 E HA -0.294 4.056 4.350 -0.000 0.000 0.200 93 E C 0.477 177.074 176.600 -0.005 0.000 1.008 93 E CA 1.295 57.704 56.400 0.015 0.000 0.829 93 E CB -0.294 29.415 29.700 0.015 0.000 0.744 93 E HN 0.492 nan 8.360 nan 0.000 0.491 94 N N -0.010 118.687 118.700 -0.004 0.000 2.299 94 N HA 0.025 4.765 4.740 -0.000 0.000 0.187 94 N C -0.350 175.150 175.510 -0.017 0.000 1.099 94 N CA 0.137 53.181 53.050 -0.010 0.000 0.867 94 N CB 0.500 38.982 38.487 -0.007 0.000 0.974 94 N HN -0.002 nan 8.380 nan 0.000 0.477 95 N N 0.559 119.248 118.700 -0.018 0.000 2.751 95 N HA 0.173 4.913 4.740 -0.000 0.000 0.238 95 N C 0.037 175.536 175.510 -0.018 0.000 1.351 95 N CA -0.143 52.893 53.050 -0.024 0.000 0.751 95 N CB 0.420 38.892 38.487 -0.025 0.000 1.342 95 N HN -0.052 nan 8.380 nan 0.000 0.540 96 L N 0.670 121.855 121.223 -0.063 0.000 2.261 96 L HA -0.054 4.286 4.340 -0.000 0.000 0.216 96 L C 2.024 178.927 176.870 0.054 0.000 1.114 96 L CA 1.434 56.205 54.840 -0.115 0.000 0.777 96 L CB -0.187 41.669 42.059 -0.339 0.000 0.910 96 L HN 0.492 nan 8.230 nan 0.000 0.440 97 A N -0.988 121.831 122.820 -0.002 0.000 2.167 97 A HA -0.031 4.288 4.320 -0.000 0.000 0.214 97 A C 1.457 178.968 177.584 -0.122 0.000 1.151 97 A CA 0.336 52.376 52.037 0.004 0.000 0.735 97 A CB -0.196 18.805 19.000 0.002 0.000 0.802 97 A HN 0.300 nan 8.150 nan 0.000 0.467 98 S N 0.264 115.880 115.700 -0.140 0.000 2.549 98 S HA 0.119 4.589 4.470 -0.000 0.000 0.283 98 S C 0.479 174.754 174.600 -0.542 0.000 1.320 98 S CA -0.185 57.876 58.200 -0.232 0.000 1.058 98 S CB 0.348 63.474 63.200 -0.123 0.000 0.882 98 S HN 0.504 nan 8.310 nan 0.000 0.498 99 E N 3.374 123.272 120.200 -0.502 0.000 2.499 99 E HA 0.201 4.551 4.350 -0.000 0.000 0.199 99 E C 1.633 178.100 176.600 -0.221 0.000 1.016 99 E CA 0.101 56.160 56.400 -0.568 0.000 0.933 99 E CB 0.113 29.609 29.700 -0.340 0.000 1.050 99 E HN 0.748 nan 8.360 nan 0.000 0.462 100 A N 1.780 124.499 122.820 -0.168 0.000 1.940 100 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 100 A C 1.183 178.737 177.584 -0.050 0.000 1.176 100 A CA 1.136 53.126 52.037 -0.079 0.000 0.631 100 A CB -0.140 18.821 19.000 -0.064 0.000 0.814 100 A HN 0.053 nan 8.150 nan 0.000 0.446 101 K N -0.125 120.226 120.400 -0.082 0.000 2.234 101 K HA 0.307 4.627 4.320 -0.000 0.000 0.282 101 K C 0.761 177.312 176.600 -0.082 0.000 1.039 101 K CA -0.011 56.209 56.287 -0.112 0.000 0.928 101 K CB 0.677 33.059 32.500 -0.198 0.000 1.039 101 K HN 0.509 nan 8.250 nan 0.000 0.470 102 Y N 2.785 123.056 120.300 -0.048 0.000 2.151 102 Y HA -0.129 4.421 4.550 0.000 0.000 0.284 102 Y C -1.188 174.719 175.900 0.012 0.000 1.166 102 Y CA 0.825 58.919 58.100 -0.009 0.000 1.163 102 Y CB -1.765 36.688 38.460 -0.011 0.000 0.974 102 Y HN 0.524 nan 8.280 nan 0.000 0.511 103 P HA -0.213 nan 4.420 nan 0.000 0.218 103 P C 1.237 178.499 177.300 -0.063 0.000 1.146 103 P CA 1.854 64.795 63.100 -0.264 0.000 0.813 103 P CB -0.361 31.048 31.700 -0.484 0.000 0.778 104 Y N 1.039 121.231 120.300 -0.181 0.000 2.089 104 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 104 Y C 2.109 177.985 175.900 -0.039 0.000 1.139 104 Y CA 1.709 59.722 58.100 -0.144 0.000 1.123 104 Y CB -1.065 37.295 38.460 -0.166 0.000 0.980 104 Y HN -0.159 nan 8.280 nan 0.000 0.493 105 V N -2.483 117.620 119.914 0.314 0.000 2.427 105 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 105 V C 2.116 178.283 176.094 0.121 0.000 1.051 105 V CA 1.702 64.139 62.300 0.227 0.000 1.048 105 V CB -1.636 30.311 31.823 0.208 0.000 0.666 105 V HN 0.269 nan 8.190 nan 0.000 0.456 106 V N 1.451 121.444 119.914 0.131 0.000 2.287 106 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 106 V C 3.157 179.297 176.094 0.077 0.000 1.053 106 V CA 2.447 64.825 62.300 0.129 0.000 1.027 106 V CB -1.526 30.413 31.823 0.194 0.000 0.646 106 V HN 0.661 nan 8.190 nan 0.000 0.447 107 A N -0.025 122.800 122.820 0.007 0.000 1.972 107 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 107 A C 2.421 179.971 177.584 -0.056 0.000 1.169 107 A CA 2.061 54.068 52.037 -0.050 0.000 0.635 107 A CB -0.582 18.335 19.000 -0.138 0.000 0.810 107 A HN 0.530 nan 8.150 nan 0.000 0.446 108 R N -0.834 119.617 120.500 -0.081 0.000 2.066 108 R HA -0.179 4.161 4.340 -0.000 0.000 0.232 108 R C 2.351 178.685 176.300 0.056 0.000 1.131 108 R CA 1.705 57.788 56.100 -0.029 0.000 0.955 108 R CB -0.249 30.042 30.300 -0.014 0.000 0.851 108 R HN 0.340 nan 8.270 nan 0.000 0.432 109 R N 0.723 121.274 120.500 0.086 0.000 2.083 109 R HA -0.063 4.277 4.340 -0.000 0.000 0.237 109 R C 2.173 178.570 176.300 0.160 0.000 1.137 109 R CA 1.963 58.147 56.100 0.140 0.000 0.951 109 R CB -0.519 29.867 30.300 0.144 0.000 0.851 109 R HN 0.278 nan 8.270 nan 0.000 0.434 110 M N -0.022 119.647 119.600 0.115 0.000 2.149 110 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 110 M C 2.264 178.605 176.300 0.069 0.000 1.064 110 M CA 1.440 56.798 55.300 0.096 0.000 1.102 110 M CB -0.728 31.924 32.600 0.086 0.000 1.369 110 M HN 0.191 nan 8.290 nan 0.000 0.408 111 L N -0.135 121.124 121.223 0.061 0.000 2.046 111 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 111 L C 2.358 179.277 176.870 0.081 0.000 1.077 111 L CA 1.391 56.267 54.840 0.060 0.000 0.747 111 L CB -0.444 41.644 42.059 0.048 0.000 0.896 111 L HN 0.356 nan 8.230 nan 0.000 0.432 112 E N -0.534 119.736 120.200 0.116 0.000 2.047 112 E HA -0.281 4.069 4.350 -0.000 0.000 0.191 112 E C 2.170 178.843 176.600 0.122 0.000 0.987 112 E CA 1.342 57.838 56.400 0.161 0.000 0.799 112 E CB -0.183 29.656 29.700 0.232 0.000 0.752 112 E HN 0.414 nan 8.360 nan 0.000 0.449 113 M N 0.775 120.407 119.600 0.054 0.000 2.080 113 M HA -0.204 4.276 4.480 -0.000 0.000 0.260 113 M C 2.030 178.212 176.300 -0.198 0.000 1.068 113 M CA 1.692 56.788 55.300 -0.340 0.000 1.109 113 M CB -0.153 32.283 32.600 -0.273 0.000 1.342 113 M HN 0.048 nan 8.290 nan 0.000 0.405 114 T N 0.263 114.783 114.554 -0.057 0.000 2.746 114 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 114 T C 1.704 176.411 174.700 0.012 0.000 1.039 114 T CA 1.600 63.687 62.100 -0.021 0.000 1.142 114 T CB -0.282 68.591 68.868 0.008 0.000 0.866 114 T HN 0.465 nan 8.240 nan 0.000 0.444 115 R N 0.994 121.516 120.500 0.037 0.000 2.092 115 R HA 0.090 4.430 4.340 -0.000 0.000 0.231 115 R C 2.791 179.126 176.300 0.058 0.000 1.119 115 R CA 1.159 57.295 56.100 0.059 0.000 0.970 115 R CB -0.454 29.892 30.300 0.076 0.000 0.864 115 R HN 0.354 nan 8.270 nan 0.000 0.440 116 A N 1.252 124.101 122.820 0.048 0.000 1.877 116 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 116 A C 2.141 179.809 177.584 0.140 0.000 1.186 116 A CA 1.333 53.415 52.037 0.076 0.000 0.620 116 A CB -0.544 18.493 19.000 0.061 0.000 0.822 116 A HN 0.183 nan 8.150 nan 0.000 0.443 117 I N 0.267 120.911 120.570 0.123 0.000 2.127 117 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 117 I C 1.970 178.199 176.117 0.186 0.000 1.075 117 I CA 1.548 62.979 61.300 0.220 0.000 1.334 117 I CB -0.493 37.548 38.000 0.068 0.000 1.040 117 I HN 0.323 nan 8.210 nan 0.000 0.405 118 N N -0.035 118.725 118.700 0.101 0.000 2.396 118 N HA -0.086 4.654 4.740 -0.000 0.000 0.180 118 N C 1.707 177.252 175.510 0.058 0.000 1.028 118 N CA 1.440 54.538 53.050 0.079 0.000 0.893 118 N CB -0.236 38.290 38.487 0.064 0.000 0.967 118 N HN 0.410 nan 8.380 nan 0.000 0.440 119 T N 0.700 115.281 114.554 0.046 0.000 3.004 119 T HA 0.099 4.449 4.350 -0.000 0.000 0.243 119 T C 1.350 176.018 174.700 -0.053 0.000 1.020 119 T CA 0.451 62.555 62.100 0.006 0.000 1.145 119 T CB 0.076 68.952 68.868 0.013 0.000 0.876 119 T HN 0.184 nan 8.240 nan 0.000 0.449 120 N N -0.251 118.389 118.700 -0.101 0.000 2.373 120 N HA 0.075 4.815 4.740 -0.000 0.000 0.181 120 N C -0.035 175.145 175.510 -0.549 0.000 1.082 120 N CA 0.323 53.164 53.050 -0.349 0.000 0.885 120 N CB 0.114 38.310 38.487 -0.486 0.000 0.977 120 N HN 0.513 nan 8.380 nan 0.000 0.462 121 W N 0.911 122.220 121.300 0.014 0.000 2.145 121 W HA 0.209 4.869 4.660 -0.000 0.000 0.370 121 W C 1.175 177.695 176.519 0.002 0.000 0.850 121 W CA -0.487 56.875 57.345 0.028 0.000 2.615 121 W CB -0.079 29.426 29.460 0.075 0.000 1.376 121 W HN -0.046 nan 8.180 nan 0.000 0.654 122 T N -3.013 111.580 114.554 0.066 0.000 2.977 122 T HA -0.238 4.112 4.350 -0.000 0.000 0.271 122 T C 1.465 176.134 174.700 -0.051 0.000 1.105 122 T CA 1.289 63.396 62.100 0.012 0.000 1.116 122 T CB 0.140 68.984 68.868 -0.041 0.000 0.878 122 T HN 0.122 nan 8.240 nan 0.000 0.509 123 Q N -0.189 119.513 119.800 -0.164 0.000 2.291 123 Q HA 0.019 4.359 4.340 -0.000 0.000 0.205 123 Q C 1.934 177.882 176.000 -0.086 0.000 0.970 123 Q CA 1.356 56.918 55.803 -0.402 0.000 0.876 123 Q CB -0.283 27.684 28.738 -1.286 0.000 0.935 123 Q HN 0.797 nan 8.270 nan 0.000 0.455 124 H N -1.115 118.002 119.070 0.079 0.000 2.355 124 H HA 0.063 4.619 4.556 -0.000 0.000 0.312 124 H C 1.512 176.911 175.328 0.118 0.000 1.051 124 H CA 1.293 57.446 56.048 0.175 0.000 1.389 124 H CB 0.367 30.273 29.762 0.239 0.000 1.455 124 H HN 0.097 nan 8.280 nan 0.000 0.575 125 V N -1.843 118.141 119.914 0.117 0.000 3.608 125 V HA 0.496 4.616 4.120 -0.000 0.000 0.269 125 V C 1.396 177.498 176.094 0.014 0.000 1.245 125 V CA 0.528 62.857 62.300 0.048 0.000 1.138 125 V CB -0.841 31.050 31.823 0.114 0.000 0.841 125 V HN 0.701 nan 8.190 nan 0.000 0.451 126 A N 1.145 123.969 122.820 0.007 0.000 5.584 126 A HA -0.402 3.918 4.320 -0.000 0.000 0.303 126 A C 1.095 178.683 177.584 0.007 0.000 1.923 126 A CA 2.029 54.062 52.037 -0.008 0.000 0.717 126 A CB -1.844 17.145 19.000 -0.017 0.000 1.281 126 A HN 0.625 nan 8.150 nan 0.000 0.379 127 Q N -0.458 119.346 119.800 0.007 0.000 2.319 127 Q HA 0.258 4.598 4.340 -0.000 0.000 0.202 127 Q C 1.817 177.833 176.000 0.026 0.000 0.896 127 Q CA 1.264 57.077 55.803 0.016 0.000 0.942 127 Q CB -0.045 28.700 28.738 0.012 0.000 1.083 127 Q HN 0.768 nan 8.270 nan 0.000 0.510 128 T N -0.585 113.984 114.554 0.024 0.000 2.732 128 T HA 0.172 4.522 4.350 -0.000 0.000 0.261 128 T C 0.940 175.666 174.700 0.043 0.000 1.040 128 T CA 1.044 63.164 62.100 0.034 0.000 1.145 128 T CB -0.511 68.371 68.868 0.024 0.000 0.866 128 T HN 0.550 nan 8.240 nan 0.000 0.427 129 G N 0.695 109.517 108.800 0.036 0.000 2.828 129 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.463 129 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.463 129 G C -0.342 174.573 174.900 0.025 0.000 1.394 129 G CA -0.464 44.661 45.100 0.042 0.000 0.862 129 G HN 1.270 nan 8.290 nan 0.000 0.540 130 V N -2.772 117.147 119.914 0.009 0.000 3.001 130 V HA 1.027 5.147 4.120 -0.000 0.000 0.314 130 V C 0.398 176.440 176.094 -0.087 0.000 1.099 130 V CA 0.615 62.889 62.300 -0.042 0.000 0.989 130 V CB 1.796 33.584 31.823 -0.058 0.000 1.040 130 V HN 2.424 nan 8.190 nan 0.000 0.434 131 T N -1.422 113.007 114.554 -0.209 0.000 2.858 131 T HA 0.360 4.710 4.350 -0.000 0.000 0.285 131 T C 1.017 175.488 174.700 -0.382 0.000 1.052 131 T CA 0.127 61.965 62.100 -0.436 0.000 1.009 131 T CB 1.022 69.249 68.868 -1.068 0.000 1.241 131 T HN 0.968 nan 8.240 nan 0.000 0.542 132 C N -0.432 118.657 119.300 -0.351 0.000 2.411 132 C HA -0.044 4.416 4.460 -0.000 0.000 0.279 132 C C 2.219 177.168 174.990 -0.069 0.000 1.288 132 C CA 0.571 59.562 59.018 -0.044 0.000 1.764 132 C CB -2.018 25.811 27.740 0.148 0.000 1.974 132 C HN 0.864 nan 8.230 nan 0.000 0.498 133 Y N 2.488 122.455 120.300 -0.555 0.000 2.274 133 Y HA -0.207 4.343 4.550 0.000 0.000 0.290 133 Y C 2.525 178.179 175.900 -0.410 0.000 1.145 133 Y CA 2.004 59.824 58.100 -0.468 0.000 1.203 133 Y CB -0.721 37.251 38.460 -0.815 0.000 0.984 133 Y HN 0.326 nan 8.280 nan 0.000 0.533 134 T N -0.955 113.365 114.554 -0.391 0.000 2.699 134 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 134 T C 1.962 176.468 174.700 -0.323 0.000 1.036 134 T CA 1.742 63.631 62.100 -0.352 0.000 1.147 134 T CB -0.893 67.831 68.868 -0.239 0.000 0.862 134 T HN 0.478 nan 8.240 nan 0.000 0.446 135 C N -0.141 118.998 119.300 -0.269 0.000 2.541 135 C HA 0.142 4.602 4.460 -0.000 0.000 0.284 135 C C 2.619 177.404 174.990 -0.340 0.000 1.341 135 C CA -0.299 58.551 59.018 -0.280 0.000 1.732 135 C CB -0.903 26.662 27.740 -0.292 0.000 2.126 135 C HN 0.605 nan 8.230 nan 0.000 0.505 136 H N 0.739 119.664 119.070 -0.241 0.000 2.395 136 H HA 0.029 4.585 4.556 0.000 0.000 0.299 136 H C 0.616 175.771 175.328 -0.288 0.000 1.070 136 H CA 0.813 56.743 56.048 -0.196 0.000 1.356 136 H CB -0.024 29.679 29.762 -0.099 0.000 1.401 136 H HN 0.275 nan 8.280 nan 0.000 0.524 137 R N -0.419 119.784 120.500 -0.495 0.000 3.405 137 R HA -0.175 4.165 4.340 -0.000 0.000 0.258 137 R C 1.033 177.213 176.300 -0.199 0.000 1.030 137 R CA 0.784 56.401 56.100 -0.805 0.000 0.691 137 R CB -2.799 27.195 30.300 -0.510 0.000 1.093 137 R HN 0.791 nan 8.270 nan 0.000 0.448 138 G N -1.392 107.438 108.800 0.050 0.000 2.136 138 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.242 138 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.242 138 G C 0.112 175.037 174.900 0.042 0.000 0.989 138 G CA 0.825 46.016 45.100 0.152 0.000 0.682 138 G HN 1.027 nan 8.290 nan 0.000 0.522 139 T N -3.723 110.842 114.554 0.019 0.000 2.912 139 T HA 0.695 5.045 4.350 -0.000 0.000 0.299 139 T C -1.533 173.187 174.700 0.033 0.000 1.052 139 T CA -1.122 60.966 62.100 -0.020 0.000 0.996 139 T CB 3.211 72.062 68.868 -0.028 0.000 1.070 139 T HN -0.138 nan 8.240 nan 0.000 0.465 140 P HA -0.029 nan 4.420 nan 0.000 0.215 140 P C 0.482 177.910 177.300 0.214 0.000 1.157 140 P CA 0.371 63.454 63.100 -0.028 0.000 0.874 140 P CB 0.028 31.596 31.700 -0.220 0.000 0.790 141 L N 0.559 121.851 121.223 0.115 0.000 2.325 141 L HA 0.342 4.682 4.340 -0.000 0.000 0.284 141 L C -2.470 174.390 176.870 -0.018 0.000 1.089 141 L CA -2.555 52.328 54.840 0.071 0.000 0.836 141 L CB -0.112 41.977 42.059 0.049 0.000 1.184 141 L HN -0.174 nan 8.230 nan 0.000 0.444 142 P HA 0.091 nan 4.420 nan 0.000 0.266 142 P C -2.113 175.068 177.300 -0.200 0.000 1.195 142 P CA -0.905 62.045 63.100 -0.249 0.000 0.768 142 P CB 0.072 31.532 31.700 -0.400 0.000 0.838 143 P HA -0.111 nan 4.420 nan 0.000 0.222 143 P C -0.445 176.499 177.300 -0.594 0.000 1.147 143 P CA 1.597 64.448 63.100 -0.415 0.000 0.790 143 P CB 0.043 31.443 31.700 -0.499 0.000 0.780 144 Y N 0.426 120.649 120.300 -0.129 0.000 2.526 144 Y HA 0.364 4.914 4.550 -0.000 0.000 0.328 144 Y C 0.485 176.280 175.900 -0.174 0.000 0.995 144 Y CA -1.118 56.910 58.100 -0.120 0.000 1.304 144 Y CB 1.338 39.741 38.460 -0.096 0.000 1.096 144 Y HN -0.237 nan 8.280 nan 0.000 0.499 145 V N 0.065 119.909 119.914 -0.117 0.000 3.074 145 V HA 0.811 4.931 4.120 -0.000 0.000 0.314 145 V C -0.779 175.056 176.094 -0.432 0.000 1.117 145 V CA -1.172 60.957 62.300 -0.286 0.000 1.014 145 V CB 2.498 34.103 31.823 -0.363 0.000 1.057 145 V HN 0.398 nan 8.190 nan 0.000 0.438 146 R N 1.009 121.100 120.500 -0.681 0.000 2.670 146 R HA 0.653 4.993 4.340 -0.000 0.000 0.289 146 R C -1.312 174.464 176.300 -0.873 0.000 0.965 146 R CA -0.531 55.048 56.100 -0.868 0.000 0.899 146 R CB 1.582 30.962 30.300 -1.532 0.000 1.173 146 R HN 0.906 nan 8.270 nan 0.000 0.456 147 Y N 0.306 120.434 120.300 -0.288 0.000 2.612 147 Y HA 0.354 4.904 4.550 -0.000 0.000 0.334 147 Y C 1.728 177.634 175.900 0.009 0.000 1.227 147 Y CA -0.795 57.242 58.100 -0.106 0.000 1.356 147 Y CB 0.715 39.126 38.460 -0.083 0.000 1.534 147 Y HN 0.299 nan 8.280 nan 0.000 0.576 148 L N 0.745 122.109 121.223 0.235 0.000 2.627 148 L HA 0.097 4.437 4.340 -0.000 0.000 0.233 148 L C -0.274 176.676 176.870 0.132 0.000 1.144 148 L CA 0.506 55.458 54.840 0.187 0.000 0.892 148 L CB -0.732 41.401 42.059 0.123 0.000 1.039 148 L HN 0.639 nan 8.230 nan 0.000 0.442 149 E N -0.837 119.435 120.200 0.119 0.000 2.356 149 E HA 0.435 4.785 4.350 -0.000 0.000 0.275 149 E C -2.845 173.769 176.600 0.024 0.000 0.904 149 E CA -2.428 54.022 56.400 0.083 0.000 0.757 149 E CB 1.596 31.341 29.700 0.075 0.000 1.232 149 E HN -0.252 nan 8.360 nan 0.000 0.442 150 P HA 0.011 nan 4.420 nan 0.000 0.265 150 P C -0.438 176.813 177.300 -0.080 0.000 1.193 150 P CA 0.163 63.176 63.100 -0.144 0.000 0.765 150 P CB 0.608 32.197 31.700 -0.185 0.000 0.823 151 T N 0.786 115.291 114.554 -0.083 0.000 2.876 151 T HA 0.738 5.088 4.350 -0.000 0.000 0.289 151 T C -0.411 174.267 174.700 -0.037 0.000 1.014 151 T CA -0.871 61.206 62.100 -0.038 0.000 0.986 151 T CB 1.170 70.061 68.868 0.038 0.000 1.021 151 T HN 0.201 nan 8.240 nan 0.000 0.458 152 L N 2.244 123.441 121.223 -0.043 0.000 2.370 152 L HA 0.587 4.927 4.340 -0.000 0.000 0.266 152 L C -2.434 174.417 176.870 -0.032 0.000 1.002 152 L CA -2.683 52.136 54.840 -0.035 0.000 0.818 152 L CB 2.704 44.731 42.059 -0.054 0.000 1.325 152 L HN 0.474 nan 8.230 nan 0.000 0.418 153 P HA 0.175 nan 4.420 nan 0.000 0.274 153 P C 0.718 178.025 177.300 0.012 0.000 1.260 153 P CA -0.464 62.632 63.100 -0.006 0.000 0.793 153 P CB 0.759 32.454 31.700 -0.008 0.000 1.048 154 L N -0.944 120.317 121.223 0.063 0.000 2.093 154 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 154 L C 1.174 178.074 176.870 0.049 0.000 1.085 154 L CA 1.166 56.094 54.840 0.146 0.000 0.755 154 L CB -0.528 41.690 42.059 0.265 0.000 0.904 154 L HN 0.439 nan 8.230 nan 0.000 0.435 155 N N 1.251 119.898 118.700 -0.087 0.000 2.420 155 N HA -0.017 4.723 4.740 -0.000 0.000 0.249 155 N C 0.461 175.825 175.510 -0.244 0.000 1.033 155 N CA -0.132 52.653 53.050 -0.441 0.000 0.944 155 N CB 0.905 39.190 38.487 -0.336 0.000 1.113 155 N HN 0.176 nan 8.380 nan 0.000 0.502 156 N N 3.397 121.948 118.700 -0.250 0.000 2.571 156 N HA -0.075 4.665 4.740 -0.000 0.000 0.189 156 N C 0.884 176.331 175.510 -0.105 0.000 1.154 156 N CA 0.798 53.774 53.050 -0.123 0.000 0.907 156 N CB 0.016 38.459 38.487 -0.074 0.000 0.977 156 N HN 0.462 nan 8.380 nan 0.000 0.449 157 R N -0.081 120.335 120.500 -0.140 0.000 2.193 157 R HA 0.093 4.433 4.340 -0.000 0.000 0.213 157 R C -0.019 176.245 176.300 -0.059 0.000 1.055 157 R CA 0.499 56.544 56.100 -0.092 0.000 0.995 157 R CB -0.047 30.192 30.300 -0.101 0.000 0.893 157 R HN 0.491 nan 8.270 nan 0.000 0.459 158 E N 0.812 120.976 120.200 -0.061 0.000 2.343 158 E HA 0.091 4.441 4.350 -0.000 0.000 0.269 158 E C -0.570 176.015 176.600 -0.025 0.000 1.047 158 E CA -0.183 56.198 56.400 -0.031 0.000 0.874 158 E CB 1.136 30.823 29.700 -0.022 0.000 1.033 158 E HN -0.057 nan 8.360 nan 0.000 0.409 159 T N 4.288 118.834 114.554 -0.013 0.000 2.814 159 T HA 0.183 4.533 4.350 -0.000 0.000 0.297 159 T C -2.048 172.647 174.700 -0.007 0.000 0.956 159 T CA -1.351 60.744 62.100 -0.009 0.000 1.123 159 T CB 0.268 69.135 68.868 -0.001 0.000 0.902 159 T HN 0.297 nan 8.240 nan 0.000 0.528 160 P HA 0.164 nan 4.420 nan 0.000 0.276 160 P C 0.488 177.790 177.300 0.003 0.000 1.230 160 P CA -0.437 62.655 63.100 -0.012 0.000 0.776 160 P CB 0.305 31.990 31.700 -0.024 0.000 0.888 161 T N -0.795 113.762 114.554 0.004 0.000 2.701 161 T HA -0.021 4.329 4.350 -0.000 0.000 0.303 161 T C 1.301 176.023 174.700 0.038 0.000 1.030 161 T CA 0.267 62.383 62.100 0.027 0.000 1.010 161 T CB 0.185 69.066 68.868 0.021 0.000 1.007 161 T HN 0.501 nan 8.240 nan 0.000 0.532 162 H N -0.153 118.908 119.070 -0.015 0.000 2.389 162 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 162 H C 1.728 177.046 175.328 -0.017 0.000 1.081 162 H CA 1.943 57.981 56.048 -0.016 0.000 1.345 162 H CB -0.646 29.108 29.762 -0.014 0.000 1.393 162 H HN 0.343 nan 8.280 nan 0.000 0.520 163 V N 0.718 120.545 119.914 -0.146 0.000 2.515 163 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 163 V C 2.087 178.093 176.094 -0.147 0.000 1.058 163 V CA 2.008 64.201 62.300 -0.178 0.000 1.064 163 V CB -0.401 31.384 31.823 -0.062 0.000 0.675 163 V HN 0.494 nan 8.190 nan 0.000 0.461 164 E N -0.117 120.022 120.200 -0.101 0.000 2.204 164 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 164 E C 0.954 177.496 176.600 -0.095 0.000 0.989 164 E CA 0.083 56.433 56.400 -0.084 0.000 0.824 164 E CB 0.021 29.688 29.700 -0.055 0.000 0.756 164 E HN 0.553 nan 8.360 nan 0.000 0.477 165 R N 1.012 121.439 120.500 -0.121 0.000 2.538 165 R HA -0.035 4.305 4.340 -0.000 0.000 0.282 165 R C 1.206 177.437 176.300 -0.116 0.000 1.009 165 R CA -0.231 55.800 56.100 -0.115 0.000 1.063 165 R CB 0.801 31.033 30.300 -0.114 0.000 0.945 165 R HN 0.041 nan 8.270 nan 0.000 0.414 166 V N 3.219 123.071 119.914 -0.102 0.000 2.867 166 V HA -0.222 3.898 4.120 -0.000 0.000 0.260 166 V C 1.139 177.187 176.094 -0.077 0.000 1.099 166 V CA 2.007 64.257 62.300 -0.084 0.000 1.122 166 V CB -0.219 31.541 31.823 -0.105 0.000 0.708 166 V HN 0.707 nan 8.190 nan 0.000 0.490 167 E N -0.325 119.821 120.200 -0.090 0.000 2.371 167 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 167 E C 0.924 177.471 176.600 -0.088 0.000 1.012 167 E CA 0.440 56.795 56.400 -0.076 0.000 0.860 167 E CB -0.104 29.562 29.700 -0.056 0.000 0.811 167 E HN 0.518 nan 8.360 nan 0.000 0.502 168 T N 1.363 115.829 114.554 -0.146 0.000 2.776 168 T HA 0.164 4.514 4.350 -0.000 0.000 0.292 168 T C 0.842 175.487 174.700 -0.091 0.000 0.921 168 T CA -0.176 61.816 62.100 -0.180 0.000 1.038 168 T CB 0.685 69.320 68.868 -0.389 0.000 0.910 168 T HN 0.051 nan 8.240 nan 0.000 0.536 169 R N 1.795 122.261 120.500 -0.057 0.000 2.120 169 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 169 R C 2.573 178.871 176.300 -0.003 0.000 1.123 169 R CA 1.502 57.583 56.100 -0.032 0.000 0.975 169 R CB -0.129 30.143 30.300 -0.048 0.000 0.866 169 R HN 0.674 nan 8.270 nan 0.000 0.446 170 S N -0.957 114.734 115.700 -0.015 0.000 2.547 170 S HA -0.022 4.448 4.470 -0.000 0.000 0.235 170 S C 1.647 176.248 174.600 0.002 0.000 0.980 170 S CA 0.786 58.986 58.200 -0.001 0.000 0.941 170 S CB 0.374 63.572 63.200 -0.004 0.000 0.763 170 S HN 0.413 nan 8.310 nan 0.000 0.532 171 G N -0.529 108.266 108.800 -0.009 0.000 3.126 171 G HA2 0.127 4.087 3.960 -0.000 0.000 0.224 171 G HA3 0.127 4.087 3.960 -0.000 0.000 0.224 171 G C 0.731 175.625 174.900 -0.010 0.000 1.142 171 G CA -0.164 44.919 45.100 -0.028 0.000 0.759 171 G HN 0.457 nan 8.290 nan 0.000 0.550 172 Y N 1.515 121.768 120.300 -0.078 0.000 2.097 172 Y HA -0.224 4.326 4.550 -0.000 0.000 0.282 172 Y C 2.610 178.467 175.900 -0.072 0.000 1.152 172 Y CA 1.898 59.953 58.100 -0.076 0.000 1.136 172 Y CB -0.307 38.109 38.460 -0.073 0.000 0.975 172 Y HN 0.037 nan 8.280 nan 0.000 0.498 173 V N -0.811 119.012 119.914 -0.151 0.000 2.392 173 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 173 V C 2.345 178.295 176.094 -0.240 0.000 1.059 173 V CA 1.792 63.962 62.300 -0.216 0.000 1.051 173 V CB -0.885 30.900 31.823 -0.063 0.000 0.658 173 V HN 0.380 nan 8.190 nan 0.000 0.455 174 V N -0.354 119.449 119.914 -0.185 0.000 2.453 174 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 174 V C 2.538 178.495 176.094 -0.229 0.000 1.048 174 V CA 1.723 63.909 62.300 -0.190 0.000 1.049 174 V CB -0.753 30.988 31.823 -0.136 0.000 0.672 174 V HN 0.471 nan 8.190 nan 0.000 0.457 175 R N -0.653 119.703 120.500 -0.240 0.000 2.092 175 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 175 R C 2.185 178.339 176.300 -0.243 0.000 1.119 175 R CA 1.146 57.114 56.100 -0.220 0.000 0.970 175 R CB -0.399 29.780 30.300 -0.200 0.000 0.864 175 R HN 0.323 nan 8.270 nan 0.000 0.440 176 L N 0.590 121.588 121.223 -0.374 0.000 2.044 176 L HA 0.002 4.342 4.340 -0.000 0.000 0.205 176 L C 2.299 179.076 176.870 -0.156 0.000 1.075 176 L CA 1.724 56.386 54.840 -0.297 0.000 0.747 176 L CB -0.819 40.956 42.059 -0.473 0.000 0.903 176 L HN 0.090 nan 8.230 nan 0.000 0.435 177 A N -0.641 122.057 122.820 -0.203 0.000 1.883 177 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 177 A C 2.246 179.678 177.584 -0.254 0.000 1.186 177 A CA 1.909 53.828 52.037 -0.197 0.000 0.624 177 A CB -0.505 18.363 19.000 -0.221 0.000 0.822 177 A HN 0.463 nan 8.150 nan 0.000 0.444 178 K N -2.081 118.123 120.400 -0.327 0.000 2.365 178 K HA -0.073 4.247 4.320 -0.000 0.000 0.199 178 K C 1.562 178.110 176.600 -0.087 0.000 1.045 178 K CA 1.031 57.100 56.287 -0.362 0.000 0.962 178 K CB -0.155 32.133 32.500 -0.353 0.000 0.759 178 K HN 0.633 nan 8.250 nan 0.000 0.469 179 Y N 1.790 121.998 120.300 -0.154 0.000 2.544 179 Y HA -0.068 4.482 4.550 -0.000 0.000 0.286 179 Y C 1.248 177.109 175.900 -0.064 0.000 1.141 179 Y CA 0.784 58.834 58.100 -0.084 0.000 1.299 179 Y CB 0.439 38.862 38.460 -0.063 0.000 1.030 179 Y HN -0.056 nan 8.280 nan 0.000 0.543 180 T N -2.665 111.834 114.554 -0.092 0.000 3.374 180 T HA 0.569 4.919 4.350 -0.000 0.000 0.267 180 T C 0.700 175.334 174.700 -0.110 0.000 0.996 180 T CA -0.165 61.851 62.100 -0.140 0.000 0.977 180 T CB -0.356 68.457 68.868 -0.092 0.000 1.149 180 T HN 0.433 nan 8.240 nan 0.000 0.517 181 A N 0.751 123.538 122.820 -0.055 0.000 2.783 181 A HA -0.233 4.087 4.320 -0.000 0.000 0.292 181 A C 0.872 178.594 177.584 0.230 0.000 1.495 181 A CA 1.214 53.299 52.037 0.079 0.000 0.787 181 A CB -2.762 16.225 19.000 -0.021 0.000 1.017 181 A HN 1.306 nan 8.150 nan 0.000 0.516 182 Y N -2.977 117.274 120.300 -0.082 0.000 4.943 182 Y HA -0.279 4.271 4.550 -0.000 0.000 0.258 182 Y C 1.218 177.080 175.900 -0.062 0.000 0.930 182 Y CA 1.741 59.804 58.100 -0.063 0.000 1.902 182 Y CB -2.402 36.026 38.460 -0.054 0.000 1.386 182 Y HN 1.673 nan 8.280 nan 0.000 0.558 183 S N 0.321 116.036 115.700 0.025 0.000 2.589 183 S HA 0.610 5.080 4.470 -0.000 0.000 0.265 183 S C 1.221 175.813 174.600 -0.012 0.000 1.342 183 S CA -0.169 58.022 58.200 -0.016 0.000 1.005 183 S CB 1.817 64.939 63.200 -0.130 0.000 0.909 183 S HN 0.751 nan 8.310 nan 0.000 0.555 184 A N 1.281 124.112 122.820 0.018 0.000 2.379 184 A HA 0.384 4.704 4.320 -0.000 0.000 0.236 184 A C 0.610 178.219 177.584 0.041 0.000 1.272 184 A CA -0.526 51.522 52.037 0.019 0.000 0.886 184 A CB -0.733 18.290 19.000 0.039 0.000 0.962 184 A HN 0.790 nan 8.150 nan 0.000 0.504 185 L N 1.210 122.473 121.223 0.066 0.000 2.584 185 L HA -0.021 4.319 4.340 -0.000 0.000 0.272 185 L C 1.064 177.997 176.870 0.105 0.000 1.195 185 L CA 0.003 54.949 54.840 0.176 0.000 0.920 185 L CB 0.046 42.210 42.059 0.174 0.000 1.173 185 L HN 0.412 nan 8.230 nan 0.000 0.489 186 N N 3.662 122.352 118.700 -0.017 0.000 3.091 186 N HA 0.113 4.853 4.740 -0.000 0.000 0.301 186 N C -1.447 173.602 175.510 -0.767 0.000 1.325 186 N CA -0.102 52.738 53.050 -0.351 0.000 1.143 186 N CB 0.087 38.319 38.487 -0.425 0.000 1.450 186 N HN 0.401 nan 8.380 nan 0.000 0.542 187 Y N -0.791 119.533 120.300 0.039 0.000 2.470 187 Y HA 0.167 4.717 4.550 -0.000 0.000 0.341 187 Y C -0.575 175.380 175.900 0.091 0.000 1.021 187 Y CA -1.352 56.789 58.100 0.068 0.000 1.025 187 Y CB 1.321 39.842 38.460 0.101 0.000 1.266 187 Y HN 0.039 nan 8.280 nan 0.000 0.448 188 D N 4.705 125.234 120.400 0.215 0.000 2.428 188 D HA 0.264 4.904 4.640 -0.000 0.000 0.221 188 D C -1.881 174.566 176.300 0.245 0.000 1.123 188 D CA -2.576 51.545 54.000 0.202 0.000 0.869 188 D CB 1.360 42.231 40.800 0.119 0.000 1.032 188 D HN 0.160 nan 8.370 nan 0.000 0.506 189 P HA -0.084 nan 4.420 nan 0.000 0.229 189 P C 1.355 178.894 177.300 0.398 0.000 1.160 189 P CA 0.236 63.606 63.100 0.450 0.000 0.777 189 P CB 0.036 32.007 31.700 0.451 0.000 0.814 190 F N 2.556 122.681 119.950 0.292 0.000 2.084 190 F HA -0.178 4.349 4.527 -0.000 0.000 0.296 190 F C 2.276 178.103 175.800 0.044 0.000 1.111 190 F CA 2.568 60.666 58.000 0.164 0.000 1.224 190 F CB -1.188 37.825 39.000 0.020 0.000 0.991 190 F HN -0.052 nan 8.300 nan 0.000 0.471 191 T N -1.280 113.163 114.554 -0.184 0.000 2.867 191 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 191 T C 1.988 176.492 174.700 -0.328 0.000 1.057 191 T CA 1.626 63.550 62.100 -0.294 0.000 1.136 191 T CB -0.634 68.195 68.868 -0.064 0.000 0.874 191 T HN 0.397 nan 8.240 nan 0.000 0.466 192 M N -0.141 119.261 119.600 -0.329 0.000 2.132 192 M HA 0.165 4.645 4.480 -0.000 0.000 0.263 192 M C 1.435 177.279 176.300 -0.761 0.000 1.065 192 M CA 1.707 56.634 55.300 -0.620 0.000 1.122 192 M CB -0.243 31.814 32.600 -0.906 0.000 1.365 192 M HN 0.294 nan 8.290 nan 0.000 0.411 193 F N -1.666 118.202 119.950 -0.136 0.000 2.740 193 F HA 0.244 4.771 4.527 -0.000 0.000 0.304 193 F C 1.632 177.314 175.800 -0.196 0.000 1.098 193 F CA 0.097 58.017 58.000 -0.133 0.000 1.258 193 F CB 0.125 39.080 39.000 -0.076 0.000 1.061 193 F HN -0.089 nan 8.300 nan 0.000 0.598 194 L N -0.852 120.267 121.223 -0.174 0.000 2.609 194 L HA 0.335 4.675 4.340 -0.000 0.000 0.230 194 L C 2.468 179.111 176.870 -0.380 0.000 1.064 194 L CA 0.673 55.383 54.840 -0.217 0.000 0.873 194 L CB -0.484 41.553 42.059 -0.037 0.000 1.139 194 L HN 0.051 nan 8.230 nan 0.000 0.490 195 A N 1.417 123.793 122.820 -0.740 0.000 1.948 195 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 195 A C 0.796 178.253 177.584 -0.211 0.000 1.177 195 A CA 2.262 54.001 52.037 -0.498 0.000 0.636 195 A CB -0.625 18.063 19.000 -0.521 0.000 0.815 195 A HN 0.714 nan 8.150 nan 0.000 0.449 196 N N -2.808 115.777 118.700 -0.191 0.000 3.308 196 N HA 0.312 5.052 4.740 -0.000 0.000 0.276 196 N C -1.202 174.253 175.510 -0.091 0.000 1.533 196 N CA -0.097 52.888 53.050 -0.109 0.000 0.878 196 N CB 0.078 38.513 38.487 -0.087 0.000 1.566 196 N HN -0.030 nan 8.380 nan 0.000 0.546 197 D N -1.369 118.996 120.400 -0.058 0.000 2.460 197 D HA 0.167 4.807 4.640 -0.000 0.000 0.229 197 D C 0.285 176.567 176.300 -0.030 0.000 1.170 197 D CA -0.091 53.884 54.000 -0.042 0.000 0.827 197 D CB 0.130 40.913 40.800 -0.028 0.000 0.973 197 D HN 0.543 nan 8.370 nan 0.000 0.496 198 K N -0.130 120.241 120.400 -0.048 0.000 2.228 198 K HA 0.076 4.396 4.320 -0.000 0.000 0.202 198 K C 0.812 177.396 176.600 -0.027 0.000 1.051 198 K CA 0.533 56.795 56.287 -0.042 0.000 0.960 198 K CB 0.404 32.865 32.500 -0.065 0.000 0.743 198 K HN 0.088 nan 8.250 nan 0.000 0.458 199 R N 0.368 120.856 120.500 -0.020 0.000 2.832 199 R HA 0.207 4.547 4.340 -0.000 0.000 0.271 199 R C -0.717 175.668 176.300 0.141 0.000 0.996 199 R CA -0.787 55.329 56.100 0.027 0.000 0.977 199 R CB 1.490 31.733 30.300 -0.095 0.000 1.168 199 R HN -0.158 nan 8.270 nan 0.000 0.482 200 Q N 0.926 120.826 119.800 0.168 0.000 2.307 200 Q HA 0.204 4.544 4.340 -0.000 0.000 0.262 200 Q C -0.057 176.064 176.000 0.201 0.000 0.961 200 Q CA -0.191 55.704 55.803 0.154 0.000 0.882 200 Q CB 1.959 30.759 28.738 0.102 0.000 1.264 200 Q HN 0.497 nan 8.270 nan 0.000 0.446 201 V N 3.495 123.464 119.914 0.091 0.000 2.379 201 V HA -0.029 4.091 4.120 -0.000 0.000 0.245 201 V C 0.681 176.755 176.094 -0.034 0.000 1.044 201 V CA 1.137 63.371 62.300 -0.109 0.000 1.036 201 V CB -0.427 31.258 31.823 -0.231 0.000 0.664 201 V HN 0.698 nan 8.190 nan 0.000 0.453 202 R N 0.468 120.999 120.500 0.051 0.000 2.570 202 R HA 0.165 4.505 4.340 -0.000 0.000 0.277 202 R C 0.613 176.944 176.300 0.051 0.000 1.039 202 R CA 0.659 56.800 56.100 0.069 0.000 1.065 202 R CB 0.619 30.991 30.300 0.121 0.000 0.964 202 R HN 0.393 nan 8.270 nan 0.000 0.428 203 V N -0.908 119.024 119.914 0.030 0.000 3.392 203 V HA 0.159 4.279 4.120 -0.000 0.000 0.285 203 V C 0.187 176.290 176.094 0.016 0.000 1.582 203 V CA -0.408 61.905 62.300 0.022 0.000 1.034 203 V CB 0.727 32.551 31.823 0.002 0.000 0.846 203 V HN 0.286 nan 8.190 nan 0.000 0.431 204 V N 3.347 123.274 119.914 0.021 0.000 2.465 204 V HA 0.455 4.575 4.120 -0.000 0.000 0.279 204 V C -1.962 174.149 176.094 0.029 0.000 1.045 204 V CA -1.378 60.933 62.300 0.018 0.000 0.938 204 V CB 0.803 32.640 31.823 0.024 0.000 0.986 204 V HN 0.343 nan 8.190 nan 0.000 0.467 205 P HA 0.109 nan 4.420 nan 0.000 0.267 205 P C 0.099 177.414 177.300 0.025 0.000 1.200 205 P CA -0.156 62.957 63.100 0.021 0.000 0.772 205 P CB 0.446 32.154 31.700 0.013 0.000 0.855 206 Q N 0.010 119.827 119.800 0.028 0.000 2.280 206 Q HA 0.117 4.457 4.340 -0.000 0.000 0.201 206 Q C 0.324 176.336 176.000 0.020 0.000 0.890 206 Q CA 0.442 56.264 55.803 0.031 0.000 0.947 206 Q CB -0.090 28.671 28.738 0.038 0.000 1.081 206 Q HN 0.641 nan 8.270 nan 0.000 0.502 207 T N -5.421 109.141 114.554 0.014 0.000 2.906 207 T HA 0.711 5.061 4.350 -0.000 0.000 0.295 207 T C 0.909 175.611 174.700 0.004 0.000 1.075 207 T CA -0.254 61.851 62.100 0.009 0.000 1.005 207 T CB 1.759 70.632 68.868 0.008 0.000 1.136 207 T HN -0.106 nan 8.240 nan 0.000 0.498 208 A N 1.372 124.192 122.820 0.001 0.000 1.877 208 A HA 0.277 4.597 4.320 -0.000 0.000 0.216 208 A C 1.002 178.585 177.584 -0.002 0.000 1.186 208 A CA 0.793 52.828 52.037 -0.003 0.000 0.620 208 A CB -0.819 18.178 19.000 -0.005 0.000 0.822 208 A HN 0.772 nan 8.150 nan 0.000 0.443 209 L N -0.395 120.828 121.223 -0.000 0.000 2.352 209 L HA 0.390 4.730 4.340 -0.000 0.000 0.269 209 L C -2.519 174.352 176.870 0.003 0.000 1.034 209 L CA -2.302 52.538 54.840 0.000 0.000 0.806 209 L CB 0.812 42.871 42.059 0.000 0.000 1.244 209 L HN 0.011 nan 8.230 nan 0.000 0.447 210 P HA 0.134 nan 4.420 nan 0.000 0.276 210 P C -0.585 176.719 177.300 0.006 0.000 1.253 210 P CA -0.500 62.603 63.100 0.005 0.000 0.766 210 P CB 0.613 32.316 31.700 0.005 0.000 0.845 211 L N 5.704 126.931 121.223 0.008 0.000 2.534 211 L HA 0.033 4.373 4.340 -0.000 0.000 0.271 211 L C -0.235 176.640 176.870 0.008 0.000 1.178 211 L CA 0.103 54.948 54.840 0.008 0.000 0.907 211 L CB 0.199 42.264 42.059 0.009 0.000 1.164 211 L HN 0.119 nan 8.230 nan 0.000 0.482 212 V N 6.672 126.590 119.914 0.007 0.000 2.485 212 V HA 0.407 4.527 4.120 -0.000 0.000 0.287 212 V C 1.267 177.365 176.094 0.008 0.000 1.022 212 V CA 1.043 63.347 62.300 0.007 0.000 1.067 212 V CB 0.058 31.884 31.823 0.006 0.000 0.967 212 V HN 1.092 nan 8.190 nan 0.000 0.479 213 G N 3.781 112.586 108.800 0.008 0.000 2.231 213 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.206 213 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.206 213 G C 0.428 175.334 174.900 0.011 0.000 0.996 213 G CA 0.448 45.553 45.100 0.009 0.000 0.645 213 G HN 1.612 nan 8.290 nan 0.000 0.498 214 V N -2.699 117.222 119.914 0.012 0.000 3.330 214 V HA 0.671 4.791 4.120 -0.000 0.000 0.309 214 V C 1.004 177.107 176.094 0.014 0.000 1.481 214 V CA 1.206 63.514 62.300 0.014 0.000 1.068 214 V CB 0.663 32.495 31.823 0.015 0.000 0.935 214 V HN 0.385 nan 8.190 nan 0.000 0.453 215 S N 0.865 116.573 115.700 0.013 0.000 2.730 215 S HA 0.499 4.969 4.470 -0.000 0.000 0.244 215 S C 0.190 174.797 174.600 0.013 0.000 1.022 215 S CA -0.471 57.737 58.200 0.013 0.000 1.014 215 S CB 0.320 63.526 63.200 0.010 0.000 0.963 215 S HN 0.477 nan 8.310 nan 0.000 0.540 216 R N 0.895 121.403 120.500 0.013 0.000 2.628 216 R HA 0.601 4.941 4.340 -0.000 0.000 0.288 216 R C 0.882 177.191 176.300 0.014 0.000 0.980 216 R CA 0.074 56.181 56.100 0.013 0.000 0.891 216 R CB 1.008 31.314 30.300 0.011 0.000 1.188 216 R HN 0.280 nan 8.270 nan 0.000 0.450 217 G N 2.840 111.649 108.800 0.015 0.000 2.652 217 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.318 217 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.318 217 G C 0.632 175.542 174.900 0.017 0.000 1.295 217 G CA 0.748 45.857 45.100 0.016 0.000 0.999 217 G HN 0.617 nan 8.290 nan 0.000 0.548 218 K N 1.372 121.781 120.400 0.015 0.000 2.504 218 K HA 0.015 4.335 4.320 -0.000 0.000 0.195 218 K C 2.277 178.887 176.600 0.016 0.000 1.036 218 K CA 1.195 57.492 56.287 0.016 0.000 0.984 218 K CB -0.059 32.449 32.500 0.013 0.000 0.788 218 K HN 0.678 nan 8.250 nan 0.000 0.488 219 E N 0.677 120.886 120.200 0.015 0.000 2.274 219 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 219 E C 0.115 176.726 176.600 0.018 0.000 0.996 219 E CA 0.525 56.934 56.400 0.016 0.000 0.840 219 E CB 0.104 29.812 29.700 0.014 0.000 0.772 219 E HN 0.208 nan 8.360 nan 0.000 0.491 220 R N 1.593 122.105 120.500 0.020 0.000 2.410 220 R HA 0.250 4.590 4.340 -0.000 0.000 0.288 220 R C 0.010 176.326 176.300 0.028 0.000 1.051 220 R CA -0.895 55.219 56.100 0.023 0.000 1.021 220 R CB 0.774 31.088 30.300 0.024 0.000 1.032 220 R HN -0.127 nan 8.270 nan 0.000 0.481 221 R N 2.976 123.494 120.500 0.030 0.000 2.640 221 R HA 0.061 4.401 4.340 -0.000 0.000 0.270 221 R C -1.922 174.404 176.300 0.042 0.000 1.024 221 R CA -1.459 54.663 56.100 0.036 0.000 1.085 221 R CB -0.442 29.881 30.300 0.039 0.000 0.963 221 R HN 0.551 nan 8.270 nan 0.000 0.426 222 P HA 0.040 nan 4.420 nan 0.000 0.276 222 P C 0.651 178.002 177.300 0.085 0.000 1.244 222 P CA -0.584 62.555 63.100 0.064 0.000 0.801 222 P CB 0.722 32.461 31.700 0.066 0.000 1.006 223 L N 2.237 123.530 121.223 0.116 0.000 2.353 223 L HA -0.167 4.173 4.340 -0.000 0.000 0.220 223 L C 2.301 179.331 176.870 0.267 0.000 1.133 223 L CA 2.102 57.034 54.840 0.154 0.000 0.798 223 L CB -1.347 40.820 42.059 0.180 0.000 0.922 223 L HN 0.463 nan 8.230 nan 0.000 0.445 224 S N -1.767 114.070 115.700 0.229 0.000 2.400 224 S HA -0.210 4.260 4.470 -0.000 0.000 0.232 224 S C 1.665 176.220 174.600 -0.075 0.000 1.025 224 S CA 1.238 59.523 58.200 0.142 0.000 0.993 224 S CB -0.699 62.592 63.200 0.152 0.000 0.808 224 S HN 0.479 nan 8.310 nan 0.000 0.478 225 D N 2.529 122.935 120.400 0.010 0.000 2.149 225 D HA 0.046 4.686 4.640 -0.000 0.000 0.198 225 D C 2.199 178.510 176.300 0.018 0.000 0.990 225 D CA 1.457 55.468 54.000 0.017 0.000 0.839 225 D CB -0.631 40.202 40.800 0.056 0.000 0.948 225 D HN 0.580 nan 8.370 nan 0.000 0.460 226 A N -0.334 122.494 122.820 0.014 0.000 1.929 226 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 226 A C 1.895 179.462 177.584 -0.028 0.000 1.176 226 A CA 0.852 52.864 52.037 -0.043 0.000 0.628 226 A CB -0.898 18.039 19.000 -0.104 0.000 0.816 226 A HN 0.237 nan 8.150 nan 0.000 0.444 227 Y N 0.085 120.319 120.300 -0.111 0.000 2.181 227 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 227 Y C 2.896 178.708 175.900 -0.147 0.000 1.146 227 Y CA 1.019 59.081 58.100 -0.065 0.000 1.164 227 Y CB -0.523 37.876 38.460 -0.102 0.000 0.982 227 Y HN 0.326 nan 8.280 nan 0.000 0.515 228 A N -0.487 122.202 122.820 -0.218 0.000 1.873 228 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 228 A C 2.289 179.976 177.584 0.171 0.000 1.186 228 A CA 2.231 54.237 52.037 -0.051 0.000 0.616 228 A CB -1.247 17.725 19.000 -0.046 0.000 0.823 228 A HN 0.400 nan 8.150 nan 0.000 0.442 229 T N -0.529 114.056 114.554 0.053 0.000 2.746 229 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 229 T C 1.619 176.288 174.700 -0.051 0.000 1.039 229 T CA 1.504 63.507 62.100 -0.162 0.000 1.142 229 T CB -0.393 68.375 68.868 -0.167 0.000 0.866 229 T HN 0.422 nan 8.240 nan 0.000 0.444 230 F N 2.589 122.441 119.950 -0.164 0.000 2.095 230 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 230 F C 2.472 178.224 175.800 -0.080 0.000 1.104 230 F CA 0.696 58.601 58.000 -0.160 0.000 1.232 230 F CB -1.211 37.707 39.000 -0.136 0.000 0.987 230 F HN 0.167 nan 8.300 nan 0.000 0.475 231 A N 0.450 123.249 122.820 -0.036 0.000 1.892 231 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 231 A C 2.212 179.761 177.584 -0.057 0.000 1.188 231 A CA 1.944 53.943 52.037 -0.065 0.000 0.631 231 A CB -1.438 17.650 19.000 0.146 0.000 0.822 231 A HN 0.488 nan 8.150 nan 0.000 0.447 232 L N -1.196 120.022 121.223 -0.009 0.000 2.083 232 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 232 L C 2.292 179.094 176.870 -0.113 0.000 1.083 232 L CA 1.965 56.773 54.840 -0.053 0.000 0.752 232 L CB -0.369 41.556 42.059 -0.224 0.000 0.899 232 L HN 0.314 nan 8.230 nan 0.000 0.433 233 M N -1.598 117.936 119.600 -0.110 0.000 2.288 233 M HA -0.078 4.402 4.480 -0.000 0.000 0.266 233 M C 2.144 178.391 176.300 -0.089 0.000 1.072 233 M CA 1.164 56.418 55.300 -0.077 0.000 1.132 233 M CB -0.729 31.839 32.600 -0.054 0.000 1.386 233 M HN 0.309 nan 8.290 nan 0.000 0.432 234 M N -0.570 118.933 119.600 -0.162 0.000 2.117 234 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 234 M C 2.418 178.606 176.300 -0.187 0.000 1.065 234 M CA 1.566 56.745 55.300 -0.202 0.000 1.114 234 M CB -1.458 30.935 32.600 -0.345 0.000 1.361 234 M HN 0.318 nan 8.290 nan 0.000 0.408 235 S N 0.345 115.911 115.700 -0.222 0.000 2.387 235 S HA -0.026 4.444 4.470 -0.000 0.000 0.226 235 S C 1.924 176.366 174.600 -0.263 0.000 1.026 235 S CA 0.656 58.661 58.200 -0.325 0.000 0.972 235 S CB -0.101 62.834 63.200 -0.442 0.000 0.814 235 S HN 0.407 nan 8.310 nan 0.000 0.477 236 I N 1.112 121.575 120.570 -0.178 0.000 2.252 236 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 236 I C 2.635 178.666 176.117 -0.143 0.000 1.102 236 I CA 1.065 62.278 61.300 -0.145 0.000 1.385 236 I CB -0.420 37.526 38.000 -0.090 0.000 1.064 236 I HN 0.305 nan 8.210 nan 0.000 0.414 237 S N 0.354 115.988 115.700 -0.110 0.000 2.353 237 S HA -0.268 4.202 4.470 -0.000 0.000 0.222 237 S C 1.701 176.222 174.600 -0.131 0.000 1.035 237 S CA 1.927 60.071 58.200 -0.094 0.000 1.025 237 S CB -0.384 62.787 63.200 -0.049 0.000 0.902 237 S HN 0.452 nan 8.310 nan 0.000 0.440 238 D N 0.946 121.264 120.400 -0.136 0.000 2.123 238 D HA -0.050 4.590 4.640 -0.000 0.000 0.196 238 D C 2.027 178.225 176.300 -0.169 0.000 0.992 238 D CA 1.214 55.133 54.000 -0.136 0.000 0.833 238 D CB -0.264 40.459 40.800 -0.128 0.000 0.954 238 D HN 0.245 nan 8.370 nan 0.000 0.455 239 S N -0.662 114.916 115.700 -0.202 0.000 2.400 239 S HA -0.065 4.405 4.470 -0.000 0.000 0.232 239 S C 1.666 176.139 174.600 -0.212 0.000 1.025 239 S CA 0.596 58.666 58.200 -0.216 0.000 0.993 239 S CB -0.060 63.014 63.200 -0.211 0.000 0.808 239 S HN 0.365 nan 8.310 nan 0.000 0.478 240 L N 0.470 121.554 121.223 -0.230 0.000 2.667 240 L HA 0.282 4.622 4.340 -0.000 0.000 0.232 240 L C 1.283 178.004 176.870 -0.249 0.000 1.138 240 L CA 0.089 54.777 54.840 -0.253 0.000 0.921 240 L CB -0.846 41.019 42.059 -0.323 0.000 1.180 240 L HN 0.406 nan 8.230 nan 0.000 0.487 241 G N 1.611 110.291 108.800 -0.200 0.000 2.366 241 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.299 241 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.299 241 G C 0.156 174.935 174.900 -0.201 0.000 1.020 241 G CA 0.968 45.968 45.100 -0.167 0.000 1.026 241 G HN 0.382 nan 8.290 nan 0.000 0.512 242 T N -1.049 113.376 114.554 -0.214 0.000 2.626 242 T HA 0.699 5.049 4.350 -0.000 0.000 0.279 242 T C 0.042 174.687 174.700 -0.092 0.000 0.983 242 T CA 0.223 62.185 62.100 -0.229 0.000 1.059 242 T CB 1.136 69.697 68.868 -0.512 0.000 1.396 242 T HN 0.995 nan 8.240 nan 0.000 0.519 243 N N -1.347 117.344 118.700 -0.015 0.000 2.629 243 N HA 0.347 5.087 4.740 -0.000 0.000 0.279 243 N C 1.042 176.641 175.510 0.147 0.000 1.344 243 N CA -0.519 52.566 53.050 0.059 0.000 0.789 243 N CB 0.238 38.763 38.487 0.064 0.000 1.508 243 N HN 0.543 nan 8.380 nan 0.000 0.516 244 C N -1.024 118.380 119.300 0.173 0.000 2.403 244 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 244 C C 2.417 177.590 174.990 0.304 0.000 1.248 244 C CA 1.522 60.701 59.018 0.269 0.000 1.762 244 C CB -1.809 26.110 27.740 0.298 0.000 2.014 244 C HN 0.936 nan 8.230 nan 0.000 0.486 245 T N -1.868 112.822 114.554 0.226 0.000 3.163 245 T HA -0.075 4.275 4.350 -0.000 0.000 0.260 245 T C 1.297 176.104 174.700 0.179 0.000 1.156 245 T CA 0.526 62.731 62.100 0.176 0.000 1.072 245 T CB -0.627 68.312 68.868 0.118 0.000 0.937 245 T HN 0.451 nan 8.240 nan 0.000 0.528 246 F N 0.811 120.789 119.950 0.046 0.000 2.234 246 F HA 0.120 4.647 4.527 -0.000 0.000 0.299 246 F C 2.010 177.805 175.800 -0.010 0.000 1.087 246 F CA -0.033 57.978 58.000 0.018 0.000 1.340 246 F CB -0.261 38.746 39.000 0.011 0.000 1.031 246 F HN 0.313 nan 8.300 nan 0.000 0.500 247 C N -1.664 117.643 119.300 0.012 0.000 2.800 247 C HA 0.252 4.712 4.460 -0.000 0.000 0.379 247 C C 0.393 175.180 174.990 -0.337 0.000 1.304 247 C CA -0.304 58.580 59.018 -0.223 0.000 1.960 247 C CB -0.572 27.029 27.740 -0.231 0.000 2.599 247 C HN 0.172 nan 8.230 nan 0.000 0.578 248 H N 1.069 120.131 119.070 -0.013 0.000 2.621 248 H HA 0.297 4.853 4.556 -0.000 0.000 0.360 248 H C -0.878 174.400 175.328 -0.084 0.000 1.163 248 H CA -0.170 55.850 56.048 -0.047 0.000 1.194 248 H CB 1.061 30.909 29.762 0.143 0.000 1.649 248 H HN 0.118 nan 8.280 nan 0.000 0.532 249 N N 1.009 119.694 118.700 -0.025 0.000 2.439 249 N HA 0.113 4.853 4.740 -0.000 0.000 0.249 249 N C 0.559 175.884 175.510 -0.309 0.000 1.003 249 N CA -0.199 52.785 53.050 -0.110 0.000 0.942 249 N CB 1.217 39.643 38.487 -0.101 0.000 1.115 249 N HN 0.699 nan 8.380 nan 0.000 0.505 250 A N 3.608 126.180 122.820 -0.414 0.000 2.225 250 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 250 A C 1.866 179.031 177.584 -0.698 0.000 1.164 250 A CA 1.050 52.535 52.037 -0.920 0.000 0.710 250 A CB -0.531 18.155 19.000 -0.523 0.000 0.780 250 A HN 0.889 nan 8.150 nan 0.000 0.473 251 Q N -0.581 118.989 119.800 -0.384 0.000 2.133 251 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 251 Q C 0.344 176.165 176.000 -0.298 0.000 0.991 251 Q CA 1.758 57.402 55.803 -0.266 0.000 0.867 251 Q CB -0.063 28.575 28.738 -0.167 0.000 0.911 251 Q HN 0.469 nan 8.270 nan 0.000 0.417 252 T N -0.927 113.412 114.554 -0.358 0.000 3.422 252 T HA 0.262 4.612 4.350 -0.000 0.000 0.327 252 T C -0.261 174.284 174.700 -0.258 0.000 0.840 252 T CA -0.585 61.360 62.100 -0.258 0.000 1.126 252 T CB -0.305 68.482 68.868 -0.135 0.000 1.008 252 T HN 0.181 nan 8.240 nan 0.000 0.485 253 F N 2.252 122.107 119.950 -0.159 0.000 2.192 253 F HA -0.040 4.487 4.527 -0.000 0.000 0.301 253 F C 2.565 178.283 175.800 -0.136 0.000 1.079 253 F CA 1.551 59.406 58.000 -0.242 0.000 1.303 253 F CB 0.111 38.862 39.000 -0.415 0.000 1.024 253 F HN 0.670 nan 8.300 nan 0.000 0.494 254 E N -0.076 120.158 120.200 0.058 0.000 2.427 254 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 254 E C 0.339 176.937 176.600 -0.002 0.000 1.028 254 E CA 0.410 56.840 56.400 0.050 0.000 0.864 254 E CB -0.474 29.265 29.700 0.066 0.000 0.813 254 E HN 0.234 nan 8.360 nan 0.000 0.514 255 S N 0.687 116.343 115.700 -0.074 0.000 2.585 255 S HA 0.381 4.851 4.470 -0.000 0.000 0.277 255 S C -0.546 173.924 174.600 -0.217 0.000 1.241 255 S CA -0.872 57.299 58.200 -0.048 0.000 1.041 255 S CB 0.622 63.804 63.200 -0.029 0.000 0.987 255 S HN 0.248 nan 8.310 nan 0.000 0.512 256 W N 0.771 122.063 121.300 -0.013 0.000 2.312 256 W HA 0.630 5.290 4.660 -0.000 0.000 0.618 256 W C 1.382 177.879 176.519 -0.036 0.000 1.381 256 W CA 0.647 57.972 57.345 -0.033 0.000 1.158 256 W CB -0.831 28.592 29.460 -0.062 0.000 3.296 256 W HN 1.006 nan 8.180 nan 0.000 0.749 257 G N 0.649 109.595 108.800 0.243 0.000 2.561 257 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.289 257 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.289 257 G C 0.843 175.776 174.900 0.055 0.000 1.169 257 G CA 0.808 45.971 45.100 0.106 0.000 0.980 257 G HN 0.444 nan 8.290 nan 0.000 0.550 258 K N 0.790 121.198 120.400 0.014 0.000 2.439 258 K HA 0.054 4.374 4.320 -0.000 0.000 0.197 258 K C 1.782 178.364 176.600 -0.031 0.000 1.041 258 K CA 1.010 57.289 56.287 -0.013 0.000 0.970 258 K CB -0.037 32.441 32.500 -0.036 0.000 0.773 258 K HN 0.222 nan 8.250 nan 0.000 0.479 259 K N 0.256 120.631 120.400 -0.042 0.000 2.404 259 K HA 0.163 4.483 4.320 -0.000 0.000 0.194 259 K C 0.084 176.606 176.600 -0.130 0.000 1.023 259 K CA 0.212 56.449 56.287 -0.083 0.000 1.094 259 K CB 0.944 33.388 32.500 -0.093 0.000 0.841 259 K HN -0.127 nan 8.250 nan 0.000 0.523 260 S N 0.302 115.923 115.700 -0.131 0.000 2.564 260 S HA 0.326 4.796 4.470 -0.000 0.000 0.274 260 S C -0.388 174.142 174.600 -0.117 0.000 1.124 260 S CA -0.833 57.234 58.200 -0.222 0.000 0.869 260 S CB 2.221 65.166 63.200 -0.425 0.000 1.105 260 S HN 0.303 nan 8.310 nan 0.000 0.472 261 T N -0.423 114.037 114.554 -0.155 0.000 2.918 261 T HA 0.466 4.816 4.350 -0.000 0.000 0.283 261 T C -2.240 172.422 174.700 -0.065 0.000 1.001 261 T CA -1.920 60.106 62.100 -0.122 0.000 1.041 261 T CB 0.745 69.482 68.868 -0.219 0.000 1.028 261 T HN 0.196 nan 8.240 nan 0.000 0.511 262 P HA -0.084 nan 4.420 nan 0.000 0.219 262 P C 1.403 178.719 177.300 0.027 0.000 1.146 262 P CA 0.870 63.986 63.100 0.027 0.000 0.808 262 P CB 0.009 31.715 31.700 0.010 0.000 0.779 263 Q N -0.863 118.875 119.800 -0.103 0.000 2.181 263 Q HA -0.132 4.208 4.340 -0.000 0.000 0.205 263 Q C 2.275 178.288 176.000 0.021 0.000 0.980 263 Q CA 1.293 57.026 55.803 -0.115 0.000 0.862 263 Q CB -0.731 27.699 28.738 -0.513 0.000 0.905 263 Q HN 0.224 nan 8.270 nan 0.000 0.429 264 R N -0.364 120.130 120.500 -0.009 0.000 2.092 264 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 264 R C 1.941 178.477 176.300 0.393 0.000 1.119 264 R CA 1.152 57.285 56.100 0.056 0.000 0.970 264 R CB -0.183 29.960 30.300 -0.261 0.000 0.864 264 R HN 0.300 nan 8.270 nan 0.000 0.440 265 A N 1.163 124.264 122.820 0.468 0.000 1.877 265 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 265 A C 2.118 180.049 177.584 0.578 0.000 1.186 265 A CA 1.339 53.661 52.037 0.476 0.000 0.620 265 A CB -0.498 18.693 19.000 0.319 0.000 0.822 265 A HN 0.321 nan 8.150 nan 0.000 0.443 266 I N -0.074 120.774 120.570 0.463 0.000 2.208 266 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 266 I C 2.954 179.434 176.117 0.605 0.000 1.097 266 I CA 1.120 62.719 61.300 0.498 0.000 1.363 266 I CB -0.406 37.731 38.000 0.229 0.000 1.051 266 I HN 0.359 nan 8.210 nan 0.000 0.413 267 A N 0.085 123.171 122.820 0.443 0.000 1.940 267 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 267 A C 2.119 179.900 177.584 0.328 0.000 1.176 267 A CA 1.643 53.898 52.037 0.364 0.000 0.631 267 A CB -1.205 17.936 19.000 0.234 0.000 0.814 267 A HN 0.693 nan 8.150 nan 0.000 0.446 268 W N -0.758 120.661 121.300 0.197 0.000 2.355 268 W HA -0.182 4.478 4.660 -0.000 0.000 0.309 268 W C 1.882 178.390 176.519 -0.019 0.000 1.206 268 W CA 1.763 59.140 57.345 0.053 0.000 1.284 268 W CB -0.391 29.068 29.460 -0.002 0.000 1.145 268 W HN 0.440 nan 8.180 nan 0.000 0.502 269 W N 0.400 122.003 121.300 0.505 0.000 2.342 269 W HA -0.085 4.575 4.660 0.000 0.000 0.297 269 W C 2.650 179.123 176.519 -0.076 0.000 1.213 269 W CA 1.701 59.237 57.345 0.319 0.000 1.251 269 W CB -1.089 28.678 29.460 0.511 0.000 1.136 269 W HN 0.013 nan 8.180 nan 0.000 0.526 270 G N 0.602 109.418 108.800 0.027 0.000 2.440 270 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 270 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 270 G C 1.375 176.025 174.900 -0.417 0.000 1.154 270 G CA 1.353 46.068 45.100 -0.642 0.000 0.767 270 G HN 0.244 nan 8.290 nan 0.000 0.552 271 I N 0.012 120.404 120.570 -0.296 0.000 2.208 271 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 271 I C 3.005 178.888 176.117 -0.389 0.000 1.097 271 I CA 0.995 62.109 61.300 -0.310 0.000 1.363 271 I CB -0.103 37.709 38.000 -0.314 0.000 1.051 271 I HN -0.001 nan 8.210 nan 0.000 0.413 272 R N 0.128 120.337 120.500 -0.485 0.000 2.075 272 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 272 R C 2.263 178.140 176.300 -0.705 0.000 1.126 272 R CA 1.383 57.219 56.100 -0.439 0.000 0.963 272 R CB -0.586 29.551 30.300 -0.272 0.000 0.858 272 R HN 0.332 nan 8.270 nan 0.000 0.435 273 M N -0.129 118.811 119.600 -1.100 0.000 2.080 273 M HA -0.187 4.293 4.480 -0.000 0.000 0.260 273 M C 1.736 177.551 176.300 -0.808 0.000 1.068 273 M CA 1.744 56.063 55.300 -1.636 0.000 1.109 273 M CB -0.069 31.782 32.600 -1.248 0.000 1.342 273 M HN 0.044 nan 8.290 nan 0.000 0.405 274 V N 0.834 120.447 119.914 -0.501 0.000 2.332 274 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 274 V C 2.324 178.313 176.094 -0.175 0.000 1.055 274 V CA 2.128 64.269 62.300 -0.265 0.000 1.038 274 V CB -0.733 30.991 31.823 -0.165 0.000 0.651 274 V HN 0.526 nan 8.190 nan 0.000 0.450 275 R N -0.227 120.158 120.500 -0.192 0.000 2.096 275 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 275 R C 2.110 178.388 176.300 -0.038 0.000 1.127 275 R CA 1.698 57.733 56.100 -0.108 0.000 0.968 275 R CB -0.486 29.745 30.300 -0.115 0.000 0.861 275 R HN 0.547 nan 8.270 nan 0.000 0.440 276 D N 0.886 121.256 120.400 -0.050 0.000 2.084 276 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 276 D C 1.848 178.280 176.300 0.220 0.000 0.990 276 D CA 1.240 55.325 54.000 0.143 0.000 0.826 276 D CB -0.059 40.928 40.800 0.313 0.000 0.971 276 D HN 0.087 nan 8.370 nan 0.000 0.453 277 L N 0.112 121.378 121.223 0.072 0.000 2.013 277 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 277 L C 2.334 179.311 176.870 0.178 0.000 1.073 277 L CA 1.278 56.188 54.840 0.115 0.000 0.753 277 L CB -0.687 41.329 42.059 -0.072 0.000 0.890 277 L HN 0.117 nan 8.230 nan 0.000 0.432 278 N N -0.114 118.640 118.700 0.089 0.000 2.080 278 N HA -0.120 4.620 4.740 -0.000 0.000 0.189 278 N C 1.921 177.482 175.510 0.085 0.000 1.036 278 N CA 1.453 54.558 53.050 0.091 0.000 0.846 278 N CB -0.263 38.268 38.487 0.074 0.000 1.015 278 N HN 0.287 nan 8.380 nan 0.000 0.423 279 M N 0.402 120.039 119.600 0.063 0.000 2.175 279 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 279 M C 0.649 176.969 176.300 0.032 0.000 1.063 279 M CA 1.200 56.523 55.300 0.039 0.000 1.119 279 M CB -0.062 32.553 32.600 0.026 0.000 1.377 279 M HN 0.094 nan 8.290 nan 0.000 0.415 280 N N -1.746 116.991 118.700 0.062 0.000 2.250 280 N HA 0.078 4.818 4.740 -0.000 0.000 0.190 280 N C 0.527 175.827 175.510 -0.349 0.000 1.116 280 N CA 0.740 53.721 53.050 -0.115 0.000 0.881 280 N CB 0.547 38.957 38.487 -0.129 0.000 1.006 280 N HN 0.392 nan 8.380 nan 0.000 0.491 281 Y N -0.503 119.829 120.300 0.053 0.000 2.731 281 Y HA 0.338 4.888 4.550 -0.000 0.000 0.269 281 Y C 1.865 177.792 175.900 0.046 0.000 1.156 281 Y CA -0.145 57.987 58.100 0.055 0.000 1.191 281 Y CB 0.432 38.928 38.460 0.061 0.000 1.382 281 Y HN -0.187 nan 8.280 nan 0.000 0.477 282 L N -0.749 120.592 121.223 0.196 0.000 2.189 282 L HA 0.137 4.477 4.340 -0.000 0.000 0.199 282 L C 2.574 179.491 176.870 0.079 0.000 1.074 282 L CA 0.984 55.896 54.840 0.120 0.000 0.783 282 L CB -0.718 41.394 42.059 0.088 0.000 0.955 282 L HN 0.154 nan 8.230 nan 0.000 0.460 283 A N 0.888 123.750 122.820 0.070 0.000 1.917 283 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 283 A C -0.309 177.298 177.584 0.038 0.000 1.182 283 A CA 1.789 53.856 52.037 0.050 0.000 0.633 283 A CB -1.922 17.104 19.000 0.043 0.000 0.819 283 A HN 0.289 nan 8.150 nan 0.000 0.448 284 P HA -0.024 nan 4.420 nan 0.000 0.239 284 P C 0.801 178.120 177.300 0.031 0.000 1.184 284 P CA 0.569 63.681 63.100 0.020 0.000 0.760 284 P CB -0.094 31.605 31.700 -0.000 0.000 0.884 285 L N -0.227 121.023 121.223 0.046 0.000 2.599 285 L HA -0.002 4.338 4.340 -0.000 0.000 0.230 285 L C 1.923 178.812 176.870 0.033 0.000 1.141 285 L CA 0.308 55.180 54.840 0.052 0.000 0.877 285 L CB -0.703 41.401 42.059 0.075 0.000 1.009 285 L HN 0.131 nan 8.230 nan 0.000 0.447 286 N N 1.153 119.868 118.700 0.024 0.000 2.381 286 N HA -0.159 4.580 4.740 -0.000 0.000 0.182 286 N C 1.648 177.156 175.510 -0.002 0.000 1.025 286 N CA 1.309 54.365 53.050 0.010 0.000 0.888 286 N CB -0.198 38.300 38.487 0.018 0.000 0.965 286 N HN 0.205 nan 8.380 nan 0.000 0.438 287 A N 0.098 122.921 122.820 0.006 0.000 2.015 287 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 287 A C 2.024 179.609 177.584 0.002 0.000 1.163 287 A CA 1.334 53.373 52.037 0.004 0.000 0.646 287 A CB -0.396 18.611 19.000 0.011 0.000 0.806 287 A HN 0.390 nan 8.150 nan 0.000 0.448 288 S N -1.122 114.584 115.700 0.010 0.000 2.540 288 S HA 0.394 4.864 4.470 -0.000 0.000 0.218 288 S C 0.277 174.852 174.600 -0.041 0.000 0.977 288 S CA -0.286 57.928 58.200 0.024 0.000 0.918 288 S CB -0.007 63.238 63.200 0.074 0.000 0.806 288 S HN 0.385 nan 8.310 nan 0.000 0.496 289 L N 2.927 124.084 121.223 -0.110 0.000 2.331 289 L HA 0.474 4.814 4.340 -0.000 0.000 0.275 289 L C -2.268 174.400 176.870 -0.335 0.000 1.022 289 L CA -2.522 52.146 54.840 -0.287 0.000 0.812 289 L CB 0.985 42.950 42.059 -0.157 0.000 1.257 289 L HN -0.051 nan 8.230 nan 0.000 0.435 290 P HA 0.016 nan 4.420 nan 0.000 0.269 290 P C 0.206 177.404 177.300 -0.170 0.000 1.215 290 P CA -0.202 62.708 63.100 -0.318 0.000 0.780 290 P CB 0.884 32.383 31.700 -0.334 0.000 0.898 291 A N 2.895 125.654 122.820 -0.102 0.000 1.927 291 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 291 A C 2.227 179.779 177.584 -0.053 0.000 1.185 291 A CA 2.628 54.628 52.037 -0.062 0.000 0.639 291 A CB -1.780 17.193 19.000 -0.045 0.000 0.820 291 A HN 0.690 nan 8.150 nan 0.000 0.451 292 S N -1.292 114.377 115.700 -0.053 0.000 2.500 292 S HA -0.092 4.378 4.470 -0.000 0.000 0.239 292 S C 1.698 176.288 174.600 -0.016 0.000 0.989 292 S CA 0.961 59.142 58.200 -0.032 0.000 0.951 292 S CB -0.276 62.915 63.200 -0.014 0.000 0.759 292 S HN 0.478 nan 8.310 nan 0.000 0.523 293 R N 0.541 121.028 120.500 -0.022 0.000 2.276 293 R HA 0.412 4.752 4.340 -0.000 0.000 0.196 293 R C 0.355 176.710 176.300 0.093 0.000 0.961 293 R CA 0.031 56.152 56.100 0.034 0.000 1.024 293 R CB -0.579 29.721 30.300 -0.000 0.000 0.940 293 R HN 0.477 nan 8.270 nan 0.000 0.480 294 L N -0.337 120.910 121.223 0.040 0.000 2.379 294 L HA 0.405 4.745 4.340 -0.000 0.000 0.269 294 L C 1.123 178.008 176.870 0.025 0.000 1.084 294 L CA -0.743 54.139 54.840 0.069 0.000 0.802 294 L CB 1.198 43.270 42.059 0.021 0.000 1.175 294 L HN 0.012 nan 8.230 nan 0.000 0.448 295 G N 0.386 109.246 108.800 0.101 0.000 2.599 295 G HA2 0.172 4.132 3.960 -0.000 0.000 0.264 295 G HA3 0.172 4.132 3.960 -0.000 0.000 0.264 295 G C 0.664 175.534 174.900 -0.051 0.000 1.200 295 G CA -0.509 44.560 45.100 -0.051 0.000 0.896 295 G HN 0.718 nan 8.290 nan 0.000 0.536 296 R N -0.625 119.821 120.500 -0.091 0.000 2.316 296 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 296 R C 1.592 177.873 176.300 -0.031 0.000 1.137 296 R CA 1.171 57.232 56.100 -0.065 0.000 1.012 296 R CB 0.046 30.301 30.300 -0.074 0.000 0.859 296 R HN 0.572 nan 8.270 nan 0.000 0.474 297 Q N -0.975 118.821 119.800 -0.007 0.000 2.172 297 Q HA 0.162 4.502 4.340 -0.000 0.000 0.217 297 Q C 0.442 176.448 176.000 0.010 0.000 0.832 297 Q CA 0.235 56.038 55.803 0.001 0.000 1.010 297 Q CB 1.521 30.265 28.738 0.011 0.000 1.133 297 Q HN 0.447 nan 8.270 nan 0.000 0.489 298 G N 2.027 110.833 108.800 0.011 0.000 2.143 298 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 298 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 298 G C -0.054 174.867 174.900 0.035 0.000 0.991 298 G CA 0.423 45.532 45.100 0.014 0.000 0.689 298 G HN 0.418 nan 8.290 nan 0.000 0.522 299 E N 0.492 120.731 120.200 0.066 0.000 2.313 299 E HA 0.691 5.041 4.350 -0.000 0.000 0.272 299 E C 0.402 177.068 176.600 0.110 0.000 1.038 299 E CA -0.114 56.338 56.400 0.086 0.000 0.863 299 E CB 1.516 31.281 29.700 0.108 0.000 1.060 299 E HN 0.980 nan 8.360 nan 0.000 0.402 300 A N 3.690 126.552 122.820 0.071 0.000 2.371 300 A HA 0.427 4.747 4.320 -0.000 0.000 0.257 300 A C -2.201 175.375 177.584 -0.014 0.000 1.089 300 A CA -1.345 50.722 52.037 0.051 0.000 0.794 300 A CB -0.331 18.689 19.000 0.035 0.000 1.029 300 A HN 0.518 nan 8.150 nan 0.000 0.488 301 P HA 0.196 nan 4.420 nan 0.000 0.268 301 P C -0.436 176.707 177.300 -0.262 0.000 1.205 301 P CA 0.285 63.119 63.100 -0.444 0.000 0.771 301 P CB 0.516 31.958 31.700 -0.431 0.000 0.858 302 Q N 0.748 120.360 119.800 -0.313 0.000 2.572 302 Q HA 0.772 5.112 4.340 -0.000 0.000 0.284 302 Q C -0.746 175.129 176.000 -0.208 0.000 1.091 302 Q CA -1.206 54.519 55.803 -0.131 0.000 0.840 302 Q CB 1.792 30.605 28.738 0.126 0.000 1.433 302 Q HN 0.426 nan 8.270 nan 0.000 0.471 303 A N 0.991 123.777 122.820 -0.057 0.000 2.312 303 A HA 0.570 4.890 4.320 -0.000 0.000 0.326 303 A C -1.063 176.548 177.584 0.046 0.000 1.172 303 A CA -0.407 51.595 52.037 -0.058 0.000 0.821 303 A CB 0.519 19.494 19.000 -0.043 0.000 1.166 303 A HN 0.725 nan 8.150 nan 0.000 0.493 304 D N -0.198 120.206 120.400 0.008 0.000 2.784 304 D HA 0.287 4.927 4.640 -0.000 0.000 0.256 304 D C 0.940 177.267 176.300 0.046 0.000 1.129 304 D CA -0.014 54.052 54.000 0.111 0.000 1.102 304 D CB 0.005 40.921 40.800 0.194 0.000 1.330 304 D HN 0.262 nan 8.370 nan 0.000 0.626 305 C N -0.837 118.482 119.300 0.032 0.000 2.440 305 C HA 0.072 4.532 4.460 -0.000 0.000 0.278 305 C C 2.569 177.577 174.990 0.030 0.000 1.295 305 C CA 0.754 59.779 59.018 0.011 0.000 1.738 305 C CB -1.140 26.538 27.740 -0.104 0.000 1.987 305 C HN 0.610 nan 8.230 nan 0.000 0.492 306 R N 1.085 121.554 120.500 -0.051 0.000 2.120 306 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 306 R C 2.019 178.239 176.300 -0.133 0.000 1.123 306 R CA 1.855 57.867 56.100 -0.147 0.000 0.975 306 R CB -0.495 29.675 30.300 -0.218 0.000 0.866 306 R HN 0.520 nan 8.270 nan 0.000 0.446 307 T N -0.336 114.196 114.554 -0.038 0.000 2.680 307 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 307 T C 1.840 176.498 174.700 -0.069 0.000 1.033 307 T CA 1.669 63.755 62.100 -0.024 0.000 1.152 307 T CB -0.306 68.526 68.868 -0.060 0.000 0.859 307 T HN 0.428 nan 8.240 nan 0.000 0.452 308 C N -0.436 118.823 119.300 -0.068 0.000 2.520 308 C HA 0.146 4.606 4.460 -0.000 0.000 0.291 308 C C 2.594 177.465 174.990 -0.199 0.000 1.364 308 C CA -0.293 58.637 59.018 -0.146 0.000 1.781 308 C CB -0.794 26.846 27.740 -0.166 0.000 2.171 308 C HN 0.625 nan 8.230 nan 0.000 0.516 309 H N 0.546 119.529 119.070 -0.145 0.000 2.448 309 H HA -0.009 4.547 4.556 0.000 0.000 0.292 309 H C 0.575 175.764 175.328 -0.232 0.000 1.035 309 H CA 0.767 56.714 56.048 -0.169 0.000 1.349 309 H CB -0.202 29.472 29.762 -0.147 0.000 1.425 309 H HN 0.577 nan 8.280 nan 0.000 0.539 310 Q N -0.408 119.275 119.800 -0.196 0.000 2.416 310 Q HA -0.224 4.116 4.340 -0.000 0.000 0.319 310 Q C 0.770 176.615 176.000 -0.258 0.000 1.318 310 Q CA 0.340 55.917 55.803 -0.378 0.000 0.915 310 Q CB -1.866 26.712 28.738 -0.266 0.000 1.184 310 Q HN 0.835 nan 8.270 nan 0.000 0.444 311 G N -2.279 106.387 108.800 -0.223 0.000 2.141 311 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 311 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 311 G C 0.033 174.822 174.900 -0.185 0.000 0.982 311 G CA -0.027 44.965 45.100 -0.181 0.000 0.662 311 G HN 0.459 nan 8.290 nan 0.000 0.527 312 V N 0.110 119.898 119.914 -0.211 0.000 2.876 312 V HA 0.637 4.757 4.120 -0.000 0.000 0.312 312 V C 1.503 177.473 176.094 -0.207 0.000 1.085 312 V CA 0.154 62.246 62.300 -0.346 0.000 0.945 312 V CB 1.690 33.121 31.823 -0.654 0.000 1.017 312 V HN 0.600 nan 8.190 nan 0.000 0.428 313 T N -0.081 114.313 114.554 -0.267 0.000 2.951 313 T HA 0.090 4.440 4.350 -0.000 0.000 0.268 313 T C 0.546 175.305 174.700 0.098 0.000 1.073 313 T CA 0.766 62.773 62.100 -0.156 0.000 1.134 313 T CB -0.010 68.627 68.868 -0.386 0.000 0.884 313 T HN 0.510 nan 8.240 nan 0.000 0.479 314 K N 1.932 122.313 120.400 -0.031 0.000 2.270 314 K HA 0.488 4.808 4.320 -0.000 0.000 0.255 314 K C -3.112 173.370 176.600 -0.197 0.000 0.936 314 K CA -2.705 53.558 56.287 -0.039 0.000 0.809 314 K CB 2.042 34.531 32.500 -0.019 0.000 1.131 314 K HN -0.022 nan 8.250 nan 0.000 0.427 315 P HA 0.033 nan 4.420 nan 0.000 0.268 315 P C -0.485 176.737 177.300 -0.129 0.000 1.204 315 P CA -0.001 62.913 63.100 -0.310 0.000 0.768 315 P CB 0.327 31.792 31.700 -0.391 0.000 0.842 316 L N 2.511 123.696 121.223 -0.064 0.000 3.839 316 L HA -0.258 4.082 4.340 -0.000 0.000 0.416 316 L C 0.078 177.143 176.870 0.325 0.000 1.195 316 L CA 0.267 55.207 54.840 0.167 0.000 0.946 316 L CB -2.559 39.594 42.059 0.156 0.000 1.891 316 L HN 0.435 nan 8.230 nan 0.000 0.963 317 F N -1.437 118.530 119.950 0.029 0.000 3.069 317 F HA -0.201 4.326 4.527 -0.000 0.000 0.285 317 F C 1.681 177.509 175.800 0.047 0.000 0.827 317 F CA 1.820 59.844 58.000 0.039 0.000 1.108 317 F CB -1.855 37.170 39.000 0.042 0.000 1.252 317 F HN 0.492 nan 8.300 nan 0.000 0.483 318 G N -1.375 107.508 108.800 0.139 0.000 2.157 318 G HA2 0.080 4.040 3.960 -0.000 0.000 0.239 318 G HA3 0.080 4.040 3.960 -0.000 0.000 0.239 318 G C 0.393 175.371 174.900 0.130 0.000 0.982 318 G CA -0.031 45.136 45.100 0.111 0.000 0.650 318 G HN 1.611 nan 8.290 nan 0.000 0.527 319 A N -0.168 122.762 122.820 0.185 0.000 2.531 319 A HA 0.632 4.952 4.320 -0.000 0.000 0.236 319 A C 0.766 178.459 177.584 0.182 0.000 1.062 319 A CA 1.501 53.653 52.037 0.192 0.000 0.760 319 A CB 0.605 19.790 19.000 0.309 0.000 0.995 319 A HN 1.720 nan 8.150 nan 0.000 0.501 320 S N 0.589 116.347 115.700 0.096 0.000 2.570 320 S HA 0.696 5.166 4.470 -0.000 0.000 0.286 320 S C 0.148 174.762 174.600 0.023 0.000 1.099 320 S CA -0.829 57.420 58.200 0.082 0.000 0.913 320 S CB 0.934 64.169 63.200 0.059 0.000 1.085 320 S HN 0.632 nan 8.310 nan 0.000 0.480 321 R N 2.619 123.165 120.500 0.076 0.000 2.590 321 R HA 0.216 4.556 4.340 -0.000 0.000 0.410 321 R C 1.111 177.525 176.300 0.189 0.000 1.010 321 R CA -0.194 55.985 56.100 0.133 0.000 1.155 321 R CB -0.658 29.792 30.300 0.251 0.000 1.455 321 R HN 0.617 nan 8.270 nan 0.000 0.567 322 L N 1.539 122.832 121.223 0.118 0.000 2.012 322 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 322 L C 1.809 178.732 176.870 0.089 0.000 1.073 322 L CA 2.021 56.927 54.840 0.110 0.000 0.748 322 L CB -0.020 42.081 42.059 0.071 0.000 0.891 322 L HN -0.013 nan 8.230 nan 0.000 0.431 323 K N -0.754 119.672 120.400 0.044 0.000 2.365 323 K HA -0.090 4.230 4.320 -0.000 0.000 0.199 323 K C 1.514 178.091 176.600 -0.037 0.000 1.045 323 K CA 1.004 57.296 56.287 0.009 0.000 0.962 323 K CB -0.076 32.421 32.500 -0.005 0.000 0.759 323 K HN 0.401 nan 8.250 nan 0.000 0.469 324 D N -0.397 119.964 120.400 -0.065 0.000 2.194 324 D HA -0.081 4.559 4.640 -0.000 0.000 0.204 324 D C -0.023 175.978 176.300 -0.498 0.000 0.964 324 D CA 1.156 54.983 54.000 -0.287 0.000 0.846 324 D CB 0.274 40.884 40.800 -0.316 0.000 0.962 324 D HN 0.201 nan 8.370 nan 0.000 0.490 325 Y N 0.159 120.517 120.300 0.097 0.000 2.562 325 Y HA 0.237 4.787 4.550 -0.000 0.000 0.363 325 Y C -1.708 174.249 175.900 0.095 0.000 0.991 325 Y CA -1.877 56.294 58.100 0.119 0.000 1.121 325 Y CB 1.401 39.997 38.460 0.225 0.000 1.159 325 Y HN -0.100 nan 8.280 nan 0.000 0.651 326 P HA -0.226 nan 4.420 nan 0.000 0.221 326 P C 1.111 178.487 177.300 0.127 0.000 1.145 326 P CA 1.464 64.631 63.100 0.111 0.000 0.795 326 P CB 0.402 32.141 31.700 0.066 0.000 0.775 327 E N 0.552 120.846 120.200 0.158 0.000 2.409 327 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 327 E C 1.590 178.276 176.600 0.143 0.000 1.024 327 E CA 0.729 57.217 56.400 0.146 0.000 0.861 327 E CB -0.955 28.839 29.700 0.157 0.000 0.788 327 E HN 0.353 nan 8.360 nan 0.000 0.521 328 L N 0.262 121.584 121.223 0.164 0.000 2.592 328 L HA 0.301 4.641 4.340 -0.000 0.000 0.227 328 L C 0.920 177.850 176.870 0.100 0.000 1.127 328 L CA 0.281 55.200 54.840 0.132 0.000 0.884 328 L CB -0.011 42.136 42.059 0.147 0.000 1.065 328 L HN 0.258 nan 8.230 nan 0.000 0.457 329 G N 0.726 109.584 108.800 0.097 0.000 2.484 329 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.685 329 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.685 329 G C -3.132 171.809 174.900 0.068 0.000 1.294 329 G CA -1.141 44.003 45.100 0.074 0.000 0.879 329 G HN -0.159 nan 8.290 nan 0.000 0.646 330 P HA 0.429 nan 4.420 nan 0.000 0.276 330 P C -0.041 177.283 177.300 0.040 0.000 1.235 330 P CA -0.301 62.822 63.100 0.038 0.000 0.772 330 P CB 0.898 32.611 31.700 0.022 0.000 0.871 331 I N 1.782 122.377 120.570 0.041 0.000 2.312 331 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 331 I C 1.495 177.629 176.117 0.030 0.000 1.031 331 I CA -0.617 60.708 61.300 0.042 0.000 1.293 331 I CB -0.174 37.858 38.000 0.053 0.000 1.403 331 I HN 0.425 nan 8.210 nan 0.000 0.484 332 K N 0.000 120.416 120.400 0.027 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 0.019 0.000 0.838 332 K CB 0.000 32.512 32.500 0.019 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543