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 3ijh_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVMTQSPSSL AVSAGEKVTM ScKSSRTRKN YLAWYQQKPG QSPKLLIYWA DATA SEQUENCE STRESGVPDR FTGSGSGTDF TLTISSVQAE DLAVYYcKQS NNLRTFGGGT DATA SEQUENCE KLEIKRADAA PTVSIFPPSS EQLTSGGASV VcFLNNFYPK DINVKWKIDG DATA SEQUENCE SERQNGVLNS WTDQDSKDST YSMSSTLTLT KDEYERHNSY TcEATHKTST DATA SEQUENCE SPIVKSFNRN E 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.126 176.117 0.015 0.000 1.063 2 I CA 0.000 61.307 61.300 0.012 0.000 1.566 2 I CB 0.000 38.005 38.000 0.007 0.000 1.214 3 V N 5.902 125.831 119.914 0.024 0.000 2.427 3 V HA 0.510 4.635 4.120 0.008 0.000 0.286 3 V C 0.145 176.263 176.094 0.039 0.000 1.034 3 V CA -0.429 61.890 62.300 0.031 0.000 0.893 3 V CB 1.597 33.440 31.823 0.034 0.000 0.982 3 V HN 0.505 nan 8.190 nan 0.000 0.452 4 M N 3.582 123.207 119.600 0.041 0.000 2.336 4 M HA 0.490 4.975 4.480 0.008 0.000 0.342 4 M C -0.218 176.124 176.300 0.069 0.000 1.128 4 M CA -0.090 55.238 55.300 0.047 0.000 1.016 4 M CB 1.384 33.997 32.600 0.023 0.000 1.665 4 M HN 0.669 nan 8.290 nan 0.000 0.445 5 T N 3.068 117.670 114.554 0.079 0.000 2.921 5 T HA 0.554 4.909 4.350 0.008 0.000 0.297 5 T C -1.037 173.730 174.700 0.111 0.000 1.013 5 T CA -0.441 61.714 62.100 0.091 0.000 0.990 5 T CB 1.469 70.384 68.868 0.079 0.000 1.023 5 T HN 0.692 nan 8.240 nan 0.000 0.447 6 Q N 1.663 121.537 119.800 0.123 0.000 2.351 6 Q HA 0.780 5.124 4.340 0.008 0.000 0.273 6 Q C -1.159 174.922 176.000 0.135 0.000 1.077 6 Q CA -0.962 54.934 55.803 0.154 0.000 0.843 6 Q CB 2.377 31.222 28.738 0.179 0.000 1.367 6 Q HN 0.569 nan 8.270 nan 0.000 0.449 7 S N 0.819 116.608 115.700 0.148 0.000 2.533 7 S HA 0.586 5.061 4.470 0.008 0.000 0.271 7 S C -2.735 171.930 174.600 0.107 0.000 1.143 7 S CA -1.201 57.065 58.200 0.110 0.000 0.891 7 S CB 1.388 64.643 63.200 0.092 0.000 1.105 7 S HN 0.300 nan 8.310 nan 0.000 0.468 8 P HA 0.289 nan 4.420 nan 0.000 0.277 8 P C 0.657 178.000 177.300 0.071 0.000 1.271 8 P CA -0.471 62.668 63.100 0.065 0.000 0.795 8 P CB 0.478 32.207 31.700 0.048 0.000 1.101 9 S N -0.816 114.920 115.700 0.060 0.000 2.402 9 S HA -0.007 4.468 4.470 0.008 0.000 0.229 9 S C 0.726 175.358 174.600 0.052 0.000 1.021 9 S CA 1.148 59.382 58.200 0.057 0.000 0.974 9 S CB -0.836 62.393 63.200 0.049 0.000 0.800 9 S HN 0.736 nan 8.310 nan 0.000 0.484 10 S N 0.193 115.924 115.700 0.051 0.000 2.587 10 S HA 0.715 5.189 4.470 0.008 0.000 0.269 10 S C -1.217 173.412 174.600 0.049 0.000 1.154 10 S CA -0.729 57.504 58.200 0.054 0.000 0.824 10 S CB 1.253 64.484 63.200 0.052 0.000 1.118 10 S HN 1.183 nan 8.310 nan 0.000 0.462 11 L N -1.517 119.737 121.223 0.053 0.000 2.710 11 L HA 1.024 5.369 4.340 0.008 0.000 0.260 11 L C -1.211 175.691 176.870 0.053 0.000 0.993 11 L CA -1.234 53.633 54.840 0.044 0.000 0.877 11 L CB 1.296 43.372 42.059 0.028 0.000 1.461 11 L HN 1.176 nan 8.230 nan 0.000 0.413 12 A N 1.719 124.571 122.820 0.053 0.000 2.343 12 A HA 0.896 5.221 4.320 0.008 0.000 0.316 12 A C -0.579 177.031 177.584 0.044 0.000 1.104 12 A CA -0.213 51.864 52.037 0.066 0.000 0.768 12 A CB 1.724 20.785 19.000 0.102 0.000 1.213 12 A HN 1.602 nan 8.150 nan 0.000 0.456 13 V N -0.180 119.751 119.914 0.029 0.000 3.040 13 V HA 0.840 4.965 4.120 0.008 0.000 0.312 13 V C -0.024 176.068 176.094 -0.004 0.000 1.115 13 V CA -0.705 61.599 62.300 0.007 0.000 0.998 13 V CB 1.525 33.338 31.823 -0.016 0.000 1.042 13 V HN 0.786 nan 8.190 nan 0.000 0.433 14 S N 1.627 117.319 115.700 -0.014 0.000 2.601 14 S HA 0.706 5.180 4.470 0.008 0.000 0.271 14 S C 0.563 175.138 174.600 -0.042 0.000 1.305 14 S CA 0.073 58.254 58.200 -0.031 0.000 1.022 14 S CB 1.273 64.457 63.200 -0.026 0.000 0.940 14 S HN 1.659 nan 8.310 nan 0.000 0.525 15 A N 1.109 123.898 122.820 -0.052 0.000 2.565 15 A HA 0.471 4.796 4.320 0.008 0.000 0.237 15 A C 1.529 179.083 177.584 -0.050 0.000 1.053 15 A CA 0.387 52.393 52.037 -0.052 0.000 0.755 15 A CB -1.068 17.900 19.000 -0.053 0.000 0.980 15 A HN 1.819 nan 8.150 nan 0.000 0.506 16 G N 1.291 110.057 108.800 -0.057 0.000 2.213 16 G HA2 -0.195 3.770 3.960 0.008 0.000 0.236 16 G HA3 -0.195 3.770 3.960 0.008 0.000 0.236 16 G C 0.094 174.957 174.900 -0.062 0.000 0.991 16 G CA 0.447 45.512 45.100 -0.058 0.000 0.629 16 G HN 0.877 nan 8.290 nan 0.000 0.517 17 E N 0.623 120.786 120.200 -0.061 0.000 2.319 17 E HA 0.461 4.816 4.350 0.008 0.000 0.268 17 E C 0.277 176.827 176.600 -0.083 0.000 1.050 17 E CA -0.536 55.828 56.400 -0.061 0.000 0.878 17 E CB 1.107 30.779 29.700 -0.047 0.000 1.066 17 E HN 0.303 nan 8.360 nan 0.000 0.406 18 K N 1.379 121.730 120.400 -0.082 0.000 2.185 18 K HA 0.343 4.667 4.320 0.008 0.000 0.271 18 K C -1.160 175.379 176.600 -0.101 0.000 1.013 18 K CA -0.392 55.834 56.287 -0.102 0.000 0.943 18 K CB 1.189 33.637 32.500 -0.087 0.000 0.998 18 K HN 0.242 nan 8.250 nan 0.000 0.468 19 V N 2.733 122.567 119.914 -0.133 0.000 2.841 19 V HA 0.466 4.590 4.120 0.008 0.000 0.310 19 V C -1.448 174.558 176.094 -0.147 0.000 1.090 19 V CA -0.327 61.897 62.300 -0.127 0.000 0.930 19 V CB 2.505 34.246 31.823 -0.137 0.000 1.014 19 V HN 0.944 nan 8.190 nan 0.000 0.425 20 T N 7.838 122.324 114.554 -0.113 0.000 2.848 20 T HA 0.653 5.008 4.350 0.008 0.000 0.285 20 T C -0.579 174.069 174.700 -0.087 0.000 0.995 20 T CA -0.318 61.716 62.100 -0.111 0.000 0.970 20 T CB 1.247 70.075 68.868 -0.067 0.000 0.976 20 T HN 0.656 nan 8.240 nan 0.000 0.441 21 M N 1.899 121.430 119.600 -0.116 0.000 2.535 21 M HA 0.589 5.073 4.480 0.008 0.000 0.314 21 M C -0.344 176.017 176.300 0.101 0.000 1.153 21 M CA -0.773 54.514 55.300 -0.021 0.000 0.924 21 M CB 2.356 34.920 32.600 -0.060 0.000 1.710 21 M HN 0.403 nan 8.290 nan 0.000 0.451 22 S N 0.714 116.543 115.700 0.214 0.000 2.568 22 S HA 0.698 5.173 4.470 0.008 0.000 0.302 22 S C -1.394 173.443 174.600 0.394 0.000 1.082 22 S CA -0.778 57.595 58.200 0.288 0.000 1.009 22 S CB 2.007 65.310 63.200 0.171 0.000 1.069 22 S HN 0.853 nan 8.310 nan 0.000 0.500 23 c N 3.027 121.871 118.600 0.406 0.000 2.516 23 c HA 0.732 5.307 4.570 0.008 0.000 0.338 23 c C -0.947 173.308 174.090 0.275 0.000 1.132 23 c CA -0.648 55.852 56.329 0.285 0.000 1.310 23 c CB 0.163 42.743 42.510 0.117 0.000 1.898 23 c HN 1.019 nan 8.230 nan 0.000 0.452 24 K N 3.615 124.128 120.400 0.189 0.000 2.316 24 K HA 0.788 5.113 4.320 0.008 0.000 0.251 24 K C -0.289 176.397 176.600 0.144 0.000 0.934 24 K CA -0.093 56.297 56.287 0.172 0.000 0.802 24 K CB 1.771 34.339 32.500 0.113 0.000 1.171 24 K HN 0.886 nan 8.250 nan 0.000 0.426 25 S N 0.799 116.596 115.700 0.161 0.000 2.578 25 S HA 0.205 4.679 4.470 0.008 0.000 0.301 25 S C 0.645 175.296 174.600 0.085 0.000 1.091 25 S CA -0.526 57.744 58.200 0.117 0.000 1.032 25 S CB 1.629 64.917 63.200 0.146 0.000 1.064 25 S HN 0.652 nan 8.310 nan 0.000 0.508 26 S N 0.981 116.716 115.700 0.060 0.000 2.561 26 S HA 0.048 4.522 4.470 0.008 0.000 0.225 26 S C 1.302 175.926 174.600 0.039 0.000 0.977 26 S CA 0.502 58.729 58.200 0.044 0.000 0.926 26 S CB -0.733 62.488 63.200 0.034 0.000 0.769 26 S HN 1.134 nan 8.310 nan 0.000 0.533 27 R N -0.129 120.339 120.500 -0.053 0.000 2.096 27 R HA -0.252 4.093 4.340 0.008 0.000 0.161 27 R C 1.326 177.615 176.300 -0.018 0.000 0.862 27 R CA 2.152 58.236 56.100 -0.026 0.000 1.853 27 R CB -2.675 27.618 30.300 -0.013 0.000 0.810 27 R HN 0.613 nan 8.270 nan 0.000 0.653 28 T N -1.122 113.424 114.554 -0.013 0.000 3.057 28 T HA 0.278 4.632 4.350 0.008 0.000 0.254 28 T C 0.678 175.341 174.700 -0.062 0.000 1.094 28 T CA 0.525 62.620 62.100 -0.008 0.000 1.088 28 T CB -0.023 68.901 68.868 0.094 0.000 0.934 28 T HN 0.495 nan 8.240 nan 0.000 0.497 29 R N 0.831 121.297 120.500 -0.057 0.000 3.525 29 R HA -0.113 4.231 4.340 0.008 0.000 0.276 29 R C -0.884 175.374 176.300 -0.069 0.000 1.116 29 R CA 0.669 56.734 56.100 -0.059 0.000 0.745 29 R CB -2.019 28.247 30.300 -0.057 0.000 1.185 29 R HN 0.548 nan 8.270 nan 0.000 0.454 30 K N 0.255 120.632 120.400 -0.038 0.000 2.435 30 K HA 0.331 4.655 4.320 0.008 0.000 0.251 30 K C -0.555 176.163 176.600 0.197 0.000 0.954 30 K CA -0.933 55.350 56.287 -0.006 0.000 0.820 30 K CB 1.501 33.809 32.500 -0.319 0.000 1.292 30 K HN 0.020 nan 8.250 nan 0.000 0.436 31 N N 1.448 120.310 118.700 0.269 0.000 2.411 31 N HA 0.097 4.842 4.740 0.008 0.000 0.259 31 N C -1.043 174.763 175.510 0.494 0.000 1.103 31 N CA -0.202 53.058 53.050 0.349 0.000 0.954 31 N CB 0.329 39.071 38.487 0.425 0.000 1.085 31 N HN 0.418 nan 8.380 nan 0.000 0.485 32 Y N 2.906 123.278 120.300 0.121 0.000 2.724 32 Y HA 0.204 4.759 4.550 0.007 0.000 0.354 32 Y C -0.248 175.602 175.900 -0.083 0.000 1.270 32 Y CA -0.719 57.445 58.100 0.106 0.000 1.902 32 Y CB 0.107 38.619 38.460 0.086 0.000 1.981 32 Y HN 0.368 nan 8.280 nan 0.000 0.428 33 L N 1.842 123.032 121.223 -0.054 0.000 2.410 33 L HA 0.860 5.204 4.340 0.008 0.000 0.270 33 L C -1.059 175.654 176.870 -0.261 0.000 0.983 33 L CA -0.423 54.212 54.840 -0.342 0.000 0.822 33 L CB 1.494 43.011 42.059 -0.904 0.000 1.285 33 L HN 0.224 nan 8.230 nan 0.000 0.409 34 A N 3.585 126.227 122.820 -0.296 0.000 2.380 34 A HA 0.803 5.127 4.320 0.008 0.000 0.315 34 A C -2.062 175.313 177.584 -0.349 0.000 1.101 34 A CA -0.451 51.436 52.037 -0.250 0.000 0.771 34 A CB 0.849 19.707 19.000 -0.236 0.000 1.287 34 A HN 0.728 nan 8.150 nan 0.000 0.436 35 W N 0.531 121.714 121.300 -0.195 0.000 2.529 35 W HA 0.643 5.308 4.660 0.008 0.000 0.321 35 W C -1.162 175.231 176.519 -0.209 0.000 1.047 35 W CA 0.119 57.439 57.345 -0.042 0.000 1.216 35 W CB 1.407 30.886 29.460 0.031 0.000 1.357 35 W HN 0.598 nan 8.180 nan 0.000 0.489 36 Y N 1.408 121.948 120.300 0.401 0.000 2.468 36 Y HA 0.353 4.904 4.550 0.002 0.000 0.342 36 Y C 0.071 176.107 175.900 0.227 0.000 1.021 36 Y CA -1.301 56.963 58.100 0.273 0.000 1.079 36 Y CB 1.946 40.562 38.460 0.260 0.000 1.226 36 Y HN 0.284 nan 8.280 nan 0.000 0.460 37 Q N 2.931 122.843 119.800 0.186 0.000 2.307 37 Q HA 0.333 4.677 4.340 0.008 0.000 0.262 37 Q C -1.404 174.558 176.000 -0.063 0.000 0.961 37 Q CA -0.805 54.918 55.803 -0.132 0.000 0.882 37 Q CB 1.512 30.134 28.738 -0.194 0.000 1.264 37 Q HN 0.795 nan 8.270 nan 0.000 0.446 38 Q N 4.124 123.850 119.800 -0.123 0.000 2.347 38 Q HA 0.310 4.655 4.340 0.008 0.000 0.265 38 Q C -1.309 174.647 176.000 -0.073 0.000 1.024 38 Q CA -0.487 55.300 55.803 -0.026 0.000 0.731 38 Q CB 1.180 29.979 28.738 0.102 0.000 1.245 38 Q HN 0.501 nan 8.270 nan 0.000 0.472 39 K N 3.650 124.015 120.400 -0.058 0.000 2.154 39 K HA 0.342 4.667 4.320 0.008 0.000 0.264 39 K C -2.404 174.190 176.600 -0.011 0.000 1.008 39 K CA -1.770 54.494 56.287 -0.038 0.000 0.937 39 K CB 0.411 32.897 32.500 -0.023 0.000 1.002 39 K HN 0.413 nan 8.250 nan 0.000 0.469 40 P HA -0.111 nan 4.420 nan 0.000 0.260 40 P C 0.549 177.855 177.300 0.010 0.000 1.172 40 P CA 1.075 64.184 63.100 0.015 0.000 0.760 40 P CB 0.290 32.005 31.700 0.026 0.000 0.773 41 G N 1.796 110.602 108.800 0.009 0.000 2.184 41 G HA2 -0.267 3.698 3.960 0.008 0.000 0.264 41 G HA3 -0.267 3.698 3.960 0.008 0.000 0.264 41 G C 0.076 174.972 174.900 -0.006 0.000 0.975 41 G CA -0.046 45.055 45.100 0.003 0.000 0.642 41 G HN 0.585 nan 8.290 nan 0.000 0.536 42 Q N -0.116 119.679 119.800 -0.009 0.000 2.297 42 Q HA 0.660 5.005 4.340 0.008 0.000 0.269 42 Q C -0.057 175.929 176.000 -0.024 0.000 1.051 42 Q CA -0.565 55.229 55.803 -0.014 0.000 0.869 42 Q CB 1.631 30.362 28.738 -0.011 0.000 1.346 42 Q HN 0.224 nan 8.270 nan 0.000 0.457 43 S N 1.863 117.546 115.700 -0.027 0.000 2.592 43 S HA 0.285 4.759 4.470 0.008 0.000 0.271 43 S C -2.235 172.351 174.600 -0.025 0.000 1.326 43 S CA -0.939 57.237 58.200 -0.041 0.000 1.024 43 S CB 0.158 63.335 63.200 -0.039 0.000 0.921 43 S HN 0.351 nan 8.310 nan 0.000 0.527 44 P HA 0.220 nan 4.420 nan 0.000 0.269 44 P C -0.731 176.625 177.300 0.094 0.000 1.215 44 P CA -0.303 62.812 63.100 0.025 0.000 0.780 44 P CB 0.394 32.059 31.700 -0.059 0.000 0.898 45 K N 2.431 122.927 120.400 0.160 0.000 2.471 45 K HA 0.376 4.700 4.320 0.008 0.000 0.252 45 K C -1.113 175.597 176.600 0.184 0.000 0.938 45 K CA -0.998 55.374 56.287 0.142 0.000 0.796 45 K CB 1.058 33.581 32.500 0.039 0.000 1.161 45 K HN 0.251 nan 8.250 nan 0.000 0.425 46 L N 5.950 127.258 121.223 0.142 0.000 2.462 46 L HA 0.098 4.443 4.340 0.008 0.000 0.272 46 L C 0.080 176.878 176.870 -0.119 0.000 1.166 46 L CA 0.569 55.327 54.840 -0.136 0.000 0.880 46 L CB 0.320 42.299 42.059 -0.134 0.000 1.142 46 L HN 0.872 nan 8.230 nan 0.000 0.473 47 L N 5.190 126.323 121.223 -0.151 0.000 2.433 47 L HA 0.296 4.641 4.340 0.008 0.000 0.200 47 L C -0.001 176.837 176.870 -0.053 0.000 1.059 47 L CA 0.056 54.822 54.840 -0.124 0.000 0.835 47 L CB 0.163 42.111 42.059 -0.185 0.000 1.076 47 L HN 0.450 nan 8.230 nan 0.000 0.481 48 I N -0.223 120.343 120.570 -0.007 0.000 2.582 48 I HA 0.308 4.483 4.170 0.008 0.000 0.292 48 I C -1.013 175.124 176.117 0.033 0.000 1.066 48 I CA -0.625 60.692 61.300 0.028 0.000 1.053 48 I CB 1.762 39.859 38.000 0.162 0.000 1.241 48 I HN 0.022 nan 8.210 nan 0.000 0.421 49 Y N 1.842 122.086 120.300 -0.093 0.000 2.605 49 Y HA 0.613 5.174 4.550 0.019 0.000 0.343 49 Y C -0.605 175.296 175.900 0.002 0.000 1.036 49 Y CA -1.509 56.474 58.100 -0.195 0.000 1.065 49 Y CB 0.787 38.977 38.460 -0.449 0.000 1.288 49 Y HN 0.562 nan 8.280 nan 0.000 0.481 50 W N 1.390 122.744 121.300 0.090 0.000 5.538 50 W HA -0.268 4.384 4.660 -0.012 0.000 0.377 50 W C 1.155 177.697 176.519 0.039 0.000 1.406 50 W CA 2.383 59.760 57.345 0.053 0.000 0.940 50 W CB -1.960 27.539 29.460 0.064 0.000 2.536 50 W HN 1.608 nan 8.180 nan 0.000 1.504 51 A N -2.280 120.667 122.820 0.212 0.000 3.275 51 A HA -0.412 3.913 4.320 0.008 0.000 0.241 51 A C 1.662 179.397 177.584 0.251 0.000 0.607 51 A CA 3.934 56.114 52.037 0.239 0.000 1.181 51 A CB -1.954 17.268 19.000 0.370 0.000 1.304 51 A HN 1.514 nan 8.150 nan 0.000 0.682 52 S N -2.850 112.944 115.700 0.158 0.000 2.817 52 S HA 0.420 4.894 4.470 0.008 0.000 0.262 52 S C 0.274 174.866 174.600 -0.014 0.000 1.051 52 S CA 0.965 59.220 58.200 0.092 0.000 1.185 52 S CB 0.176 63.438 63.200 0.104 0.000 1.152 52 S HN 0.921 nan 8.310 nan 0.000 0.653 53 T N 3.082 117.551 114.554 -0.141 0.000 2.806 53 T HA 0.420 4.774 4.350 0.008 0.000 0.290 53 T C -0.370 174.073 174.700 -0.428 0.000 0.966 53 T CA -0.379 61.524 62.100 -0.330 0.000 1.060 53 T CB 1.205 69.750 68.868 -0.538 0.000 0.927 53 T HN 0.258 nan 8.240 nan 0.000 0.485 54 R N 2.219 122.594 120.500 -0.208 0.000 2.308 54 R HA 0.229 4.574 4.340 0.008 0.000 0.305 54 R C 0.215 176.502 176.300 -0.021 0.000 1.053 54 R CA -0.597 55.448 56.100 -0.093 0.000 0.957 54 R CB 0.648 30.942 30.300 -0.011 0.000 1.022 54 R HN 0.585 nan 8.270 nan 0.000 0.461 55 E N 1.820 122.060 120.200 0.066 0.000 2.408 55 E HA 0.009 4.364 4.350 0.008 0.000 0.259 55 E C -0.784 175.860 176.600 0.074 0.000 1.110 55 E CA 0.205 56.700 56.400 0.158 0.000 0.929 55 E CB 0.770 30.531 29.700 0.102 0.000 0.971 55 E HN 0.469 nan 8.360 nan 0.000 0.438 56 S N 2.170 117.910 115.700 0.067 0.000 2.575 56 S HA 0.325 4.800 4.470 0.008 0.000 0.295 56 S C 1.112 175.727 174.600 0.025 0.000 1.267 56 S CA 0.554 58.778 58.200 0.040 0.000 1.074 56 S CB 0.085 63.301 63.200 0.026 0.000 0.829 56 S HN 0.899 nan 8.310 nan 0.000 0.497 57 G N 1.794 110.611 108.800 0.027 0.000 2.268 57 G HA2 -0.271 3.694 3.960 0.008 0.000 0.240 57 G HA3 -0.271 3.694 3.960 0.008 0.000 0.240 57 G C 0.163 175.082 174.900 0.031 0.000 1.010 57 G CA -0.068 45.047 45.100 0.025 0.000 0.618 57 G HN 0.784 nan 8.290 nan 0.000 0.516 58 V N 3.503 123.432 119.914 0.025 0.000 2.521 58 V HA 0.386 4.510 4.120 0.008 0.000 0.286 58 V C -1.147 175.011 176.094 0.107 0.000 1.034 58 V CA -0.835 61.483 62.300 0.030 0.000 1.045 58 V CB 0.951 32.755 31.823 -0.032 0.000 0.974 58 V HN 0.231 nan 8.190 nan 0.000 0.480 59 P HA 0.144 nan 4.420 nan 0.000 0.269 59 P C 0.478 177.884 177.300 0.176 0.000 1.215 59 P CA -0.269 62.938 63.100 0.179 0.000 0.780 59 P CB 0.578 32.399 31.700 0.203 0.000 0.898 60 D N 0.859 121.307 120.400 0.080 0.000 2.218 60 D HA -0.219 4.425 4.640 0.008 0.000 0.194 60 D C 1.700 178.000 176.300 -0.000 0.000 1.007 60 D CA 1.496 55.518 54.000 0.035 0.000 0.879 60 D CB -0.159 40.643 40.800 0.004 0.000 0.918 60 D HN 0.385 nan 8.370 nan 0.000 0.449 61 R N -0.970 119.497 120.500 -0.055 0.000 2.193 61 R HA -0.033 4.312 4.340 0.008 0.000 0.229 61 R C 0.220 176.293 176.300 -0.377 0.000 1.110 61 R CA 0.308 56.263 56.100 -0.242 0.000 0.988 61 R CB -0.178 29.907 30.300 -0.359 0.000 0.871 61 R HN 0.172 nan 8.270 nan 0.000 0.458 62 F N 0.569 120.479 119.950 -0.067 0.000 2.405 62 F HA 0.235 4.768 4.527 0.010 0.000 0.355 62 F C 0.223 175.961 175.800 -0.103 0.000 1.121 62 F CA -0.234 57.705 58.000 -0.101 0.000 1.112 62 F CB 1.688 40.645 39.000 -0.073 0.000 1.126 62 F HN -0.269 nan 8.300 nan 0.000 0.481 63 T N 2.448 117.002 114.554 0.001 0.000 2.840 63 T HA 0.544 4.899 4.350 0.008 0.000 0.287 63 T C 0.105 174.763 174.700 -0.071 0.000 0.991 63 T CA -0.876 61.209 62.100 -0.025 0.000 0.964 63 T CB 1.465 70.307 68.868 -0.043 0.000 0.954 63 T HN 0.777 nan 8.240 nan 0.000 0.438 64 G N 1.834 110.619 108.800 -0.024 0.000 2.367 64 G HA2 0.635 4.600 3.960 0.008 0.000 0.314 64 G HA3 0.635 4.600 3.960 0.008 0.000 0.314 64 G C -0.372 174.593 174.900 0.109 0.000 1.130 64 G CA -0.522 44.591 45.100 0.021 0.000 0.864 64 G HN 0.874 nan 8.290 nan 0.000 0.486 65 S N -0.120 115.690 115.700 0.184 0.000 2.638 65 S HA 0.954 5.428 4.470 0.008 0.000 0.274 65 S C -0.084 174.686 174.600 0.285 0.000 1.157 65 S CA -0.047 58.264 58.200 0.184 0.000 0.826 65 S CB 1.719 64.970 63.200 0.085 0.000 1.139 65 S HN 2.534 nan 8.310 nan 0.000 0.474 66 G N -0.234 108.667 108.800 0.167 0.000 2.423 66 G HA2 0.413 4.378 3.960 0.008 0.000 0.684 66 G HA3 0.413 4.378 3.960 0.008 0.000 0.684 66 G C -0.664 174.196 174.900 -0.067 0.000 1.309 66 G CA -0.172 44.919 45.100 -0.014 0.000 0.950 66 G HN 1.836 nan 8.290 nan 0.000 0.587 67 S N -0.963 114.481 115.700 -0.428 0.000 2.543 67 S HA 0.800 5.274 4.470 0.008 0.000 0.274 67 S C 0.910 175.294 174.600 -0.360 0.000 1.149 67 S CA 1.409 59.481 58.200 -0.213 0.000 0.866 67 S CB 0.973 64.152 63.200 -0.035 0.000 1.111 67 S HN 2.986 nan 8.310 nan 0.000 0.457 68 G N 2.870 111.620 108.800 -0.083 0.000 3.487 68 G HA2 -0.331 3.634 3.960 0.008 0.000 0.295 68 G HA3 -0.331 3.634 3.960 0.008 0.000 0.295 68 G C 0.933 175.835 174.900 0.003 0.000 1.454 68 G CA 1.361 46.442 45.100 -0.031 0.000 1.039 68 G HN 1.945 nan 8.290 nan 0.000 0.624 69 T N -2.310 112.155 114.554 -0.148 0.000 2.958 69 T HA 0.454 4.809 4.350 0.008 0.000 0.256 69 T C -0.028 174.610 174.700 -0.103 0.000 0.983 69 T CA 1.138 63.235 62.100 -0.006 0.000 0.924 69 T CB 0.780 69.659 68.868 0.017 0.000 1.136 69 T HN 0.395 nan 8.240 nan 0.000 0.506 70 D N 1.048 121.203 120.400 -0.408 0.000 2.344 70 D HA 0.655 5.300 4.640 0.008 0.000 0.239 70 D C -1.224 174.743 176.300 -0.555 0.000 1.064 70 D CA -0.298 53.533 54.000 -0.282 0.000 0.829 70 D CB 1.011 41.716 40.800 -0.158 0.000 1.129 70 D HN 0.261 nan 8.370 nan 0.000 0.506 71 F N 0.225 120.269 119.950 0.156 0.000 2.603 71 F HA 0.632 5.166 4.527 0.011 0.000 0.317 71 F C 0.403 176.406 175.800 0.337 0.000 1.066 71 F CA -0.687 57.460 58.000 0.245 0.000 0.941 71 F CB 2.359 41.526 39.000 0.277 0.000 1.291 71 F HN -0.065 nan 8.300 nan 0.000 0.472 72 T N 2.452 117.318 114.554 0.520 0.000 2.933 72 T HA 0.530 4.884 4.350 0.008 0.000 0.305 72 T C -1.891 172.783 174.700 -0.043 0.000 1.092 72 T CA -0.487 61.767 62.100 0.257 0.000 1.008 72 T CB 1.973 70.898 68.868 0.095 0.000 1.102 72 T HN 0.435 nan 8.240 nan 0.000 0.469 73 L N 2.974 123.877 121.223 -0.533 0.000 2.305 73 L HA 0.684 5.029 4.340 0.008 0.000 0.284 73 L C -0.461 176.133 176.870 -0.460 0.000 1.013 73 L CA 0.130 54.448 54.840 -0.870 0.000 0.819 73 L CB 1.324 42.312 42.059 -1.785 0.000 1.227 73 L HN 0.654 nan 8.230 nan 0.000 0.417 74 T N 6.400 120.771 114.554 -0.306 0.000 2.794 74 T HA 0.602 4.957 4.350 0.008 0.000 0.280 74 T C -0.106 174.434 174.700 -0.267 0.000 0.987 74 T CA -0.141 61.819 62.100 -0.234 0.000 0.993 74 T CB 0.943 69.718 68.868 -0.155 0.000 0.939 74 T HN 0.418 nan 8.240 nan 0.000 0.449 75 I N 2.890 123.275 120.570 -0.308 0.000 2.354 75 I HA 0.182 4.356 4.170 0.008 0.000 0.286 75 I C 1.585 177.519 176.117 -0.305 0.000 1.007 75 I CA -0.568 60.477 61.300 -0.425 0.000 1.167 75 I CB 1.763 39.461 38.000 -0.504 0.000 1.320 75 I HN 0.770 nan 8.210 nan 0.000 0.458 76 S N 3.136 118.666 115.700 -0.283 0.000 2.382 76 S HA -0.085 4.390 4.470 0.008 0.000 0.228 76 S C 0.902 175.401 174.600 -0.168 0.000 1.027 76 S CA 0.570 58.657 58.200 -0.187 0.000 0.991 76 S CB 0.050 63.157 63.200 -0.154 0.000 0.823 76 S HN 0.603 nan 8.310 nan 0.000 0.469 77 S N 0.938 116.517 115.700 -0.202 0.000 2.680 77 S HA 0.478 4.953 4.470 0.008 0.000 0.262 77 S C -0.648 173.846 174.600 -0.176 0.000 1.138 77 S CA -0.609 57.498 58.200 -0.154 0.000 1.072 77 S CB 1.054 64.184 63.200 -0.116 0.000 1.097 77 S HN 0.894 nan 8.310 nan 0.000 0.468 78 V N 3.429 123.253 119.914 -0.150 0.000 2.686 78 V HA 0.761 4.886 4.120 0.008 0.000 0.295 78 V C -0.342 175.705 176.094 -0.079 0.000 1.055 78 V CA 0.171 62.393 62.300 -0.130 0.000 1.050 78 V CB 1.289 33.053 31.823 -0.098 0.000 0.984 78 V HN 0.844 nan 8.190 nan 0.000 0.482 79 Q N 2.889 122.660 119.800 -0.049 0.000 2.633 79 Q HA 0.811 5.156 4.340 0.008 0.000 0.292 79 Q C 0.976 176.976 176.000 0.000 0.000 1.089 79 Q CA 0.018 55.806 55.803 -0.025 0.000 0.811 79 Q CB 1.779 30.506 28.738 -0.018 0.000 1.472 79 Q HN 0.948 nan 8.270 nan 0.000 0.464 80 A N 0.284 123.100 122.820 -0.007 0.000 1.972 80 A HA -0.188 4.136 4.320 0.008 0.000 0.219 80 A C 1.108 178.701 177.584 0.016 0.000 1.169 80 A CA 1.988 54.019 52.037 -0.010 0.000 0.635 80 A CB -0.450 18.535 19.000 -0.025 0.000 0.810 80 A HN 0.745 nan 8.150 nan 0.000 0.446 81 E N 0.640 120.863 120.200 0.038 0.000 2.478 81 E HA -0.057 4.297 4.350 0.008 0.000 0.198 81 E C 0.555 177.220 176.600 0.109 0.000 1.046 81 E CA 0.893 57.330 56.400 0.062 0.000 0.870 81 E CB -0.133 29.610 29.700 0.071 0.000 0.818 81 E HN 0.526 nan 8.360 nan 0.000 0.527 82 D N 0.054 120.536 120.400 0.137 0.000 2.355 82 D HA -0.011 4.634 4.640 0.008 0.000 0.218 82 D C -0.067 176.374 176.300 0.235 0.000 1.004 82 D CA 0.046 54.196 54.000 0.249 0.000 0.880 82 D CB 0.048 40.987 40.800 0.232 0.000 0.911 82 D HN 0.103 nan 8.370 nan 0.000 0.528 83 L N 1.196 122.493 121.223 0.124 0.000 2.700 83 L HA 0.216 4.560 4.340 0.008 0.000 0.276 83 L C 0.562 177.467 176.870 0.060 0.000 1.200 83 L CA 0.167 55.060 54.840 0.090 0.000 0.951 83 L CB -1.073 41.006 42.059 0.033 0.000 1.226 83 L HN 0.043 nan 8.230 nan 0.000 0.489 84 A N 3.160 126.013 122.820 0.054 0.000 2.481 84 A HA 0.584 4.908 4.320 0.008 0.000 0.295 84 A C -1.461 176.047 177.584 -0.127 0.000 0.986 84 A CA -0.697 51.278 52.037 -0.104 0.000 0.617 84 A CB 0.379 19.188 19.000 -0.318 0.000 1.364 84 A HN 0.143 nan 8.150 nan 0.000 0.452 85 V N 0.937 120.721 119.914 -0.216 0.000 2.427 85 V HA 0.504 4.628 4.120 0.008 0.000 0.286 85 V C -1.048 174.783 176.094 -0.439 0.000 1.034 85 V CA -0.153 62.001 62.300 -0.244 0.000 0.893 85 V CB 0.905 32.573 31.823 -0.259 0.000 0.982 85 V HN 0.678 nan 8.190 nan 0.000 0.452 86 Y N 3.963 124.171 120.300 -0.154 0.000 2.331 86 Y HA 0.585 5.138 4.550 0.007 0.000 0.338 86 Y C -0.431 175.477 175.900 0.014 0.000 0.976 86 Y CA -0.457 57.676 58.100 0.056 0.000 1.137 86 Y CB 1.244 39.816 38.460 0.187 0.000 1.172 86 Y HN 0.532 nan 8.280 nan 0.000 0.478 87 Y N 2.253 122.824 120.300 0.452 0.000 2.352 87 Y HA 0.483 5.038 4.550 0.008 0.000 0.339 87 Y C 0.310 176.369 175.900 0.265 0.000 0.992 87 Y CA -1.293 57.017 58.100 0.349 0.000 1.100 87 Y CB 1.190 39.825 38.460 0.292 0.000 1.192 87 Y HN 0.725 nan 8.280 nan 0.000 0.458 88 c N 2.293 120.911 118.600 0.030 0.000 2.382 88 c HA 0.807 5.382 4.570 0.008 0.000 0.363 88 c C -0.489 173.509 174.090 -0.153 0.000 1.213 88 c CA -0.993 55.028 56.329 -0.513 0.000 2.363 88 c CB 0.972 42.784 42.510 -1.163 0.000 2.397 88 c HN 0.944 nan 8.230 nan 0.000 0.573 89 K N 2.142 122.376 120.400 -0.277 0.000 2.619 89 K HA 0.318 4.643 4.320 0.008 0.000 0.251 89 K C -0.979 175.435 176.600 -0.311 0.000 0.987 89 K CA -0.004 56.077 56.287 -0.344 0.000 0.844 89 K CB 1.554 33.760 32.500 -0.490 0.000 1.237 89 K HN 0.993 nan 8.250 nan 0.000 0.447 90 Q N 1.440 121.079 119.800 -0.267 0.000 2.299 90 Q HA 0.300 4.645 4.340 0.008 0.000 0.246 90 Q C -0.093 175.833 176.000 -0.124 0.000 0.935 90 Q CA -0.036 55.666 55.803 -0.168 0.000 0.887 90 Q CB 1.577 30.253 28.738 -0.103 0.000 1.223 90 Q HN 0.472 nan 8.270 nan 0.000 0.439 91 S N 0.478 116.177 115.700 -0.002 0.000 3.031 91 S HA 0.171 4.645 4.470 0.008 0.000 0.253 91 S C 0.331 175.075 174.600 0.240 0.000 0.996 91 S CA -0.302 57.930 58.200 0.054 0.000 1.098 91 S CB -0.169 63.028 63.200 -0.005 0.000 1.042 91 S HN 0.652 nan 8.310 nan 0.000 0.593 92 N N 3.111 121.926 118.700 0.191 0.000 2.354 92 N HA 0.061 4.806 4.740 0.008 0.000 0.179 92 N C 0.073 175.601 175.510 0.029 0.000 1.021 92 N CA 0.703 53.801 53.050 0.081 0.000 0.887 92 N CB -0.091 38.354 38.487 -0.071 0.000 0.974 92 N HN 0.748 nan 8.380 nan 0.000 0.437 93 N N 0.134 118.851 118.700 0.028 0.000 2.607 93 N HA 0.207 4.952 4.740 0.008 0.000 0.271 93 N C -0.491 175.022 175.510 0.006 0.000 1.142 93 N CA -0.306 52.751 53.050 0.012 0.000 0.810 93 N CB 0.487 38.973 38.487 -0.001 0.000 1.306 93 N HN -0.034 nan 8.380 nan 0.000 0.536 94 L N 0.111 121.341 121.223 0.012 0.000 7.010 94 L HA -0.370 3.974 4.340 0.008 0.000 0.053 94 L C -0.471 176.383 176.870 -0.027 0.000 1.604 94 L CA 1.019 55.856 54.840 -0.004 0.000 1.640 94 L CB -0.807 41.247 42.059 -0.009 0.000 2.749 94 L HN 0.587 nan 8.230 nan 0.000 1.088 95 R N -1.128 119.335 120.500 -0.061 0.000 2.725 95 R HA 0.730 5.074 4.340 0.008 0.000 0.277 95 R C -1.397 174.811 176.300 -0.154 0.000 0.987 95 R CA -0.405 55.611 56.100 -0.140 0.000 0.901 95 R CB 2.212 32.392 30.300 -0.199 0.000 1.207 95 R HN 0.495 nan 8.270 nan 0.000 0.463 96 T N 1.864 116.281 114.554 -0.230 0.000 3.032 96 T HA 0.475 4.830 4.350 0.008 0.000 0.312 96 T C -1.088 173.459 174.700 -0.255 0.000 1.078 96 T CA -0.629 61.375 62.100 -0.159 0.000 1.028 96 T CB 0.696 69.528 68.868 -0.060 0.000 1.091 96 T HN 0.198 nan 8.240 nan 0.000 0.457 97 F N 1.629 121.543 119.950 -0.060 0.000 2.385 97 F HA 0.598 5.130 4.527 0.009 0.000 0.336 97 F C 1.437 177.241 175.800 0.007 0.000 1.100 97 F CA -0.186 57.782 58.000 -0.053 0.000 1.116 97 F CB 0.882 39.801 39.000 -0.136 0.000 1.166 97 F HN 0.736 nan 8.300 nan 0.000 0.511 98 G N 0.740 109.680 108.800 0.233 0.000 2.653 98 G HA2 0.347 4.312 3.960 0.008 0.000 0.265 98 G HA3 0.347 4.312 3.960 0.008 0.000 0.265 98 G C 1.021 176.103 174.900 0.303 0.000 1.237 98 G CA -0.247 44.974 45.100 0.202 0.000 0.946 98 G HN 0.907 nan 8.290 nan 0.000 0.522 99 G N -1.557 107.383 108.800 0.233 0.000 2.712 99 G HA2 0.478 4.442 3.960 0.008 0.000 0.212 99 G HA3 0.478 4.442 3.960 0.008 0.000 0.212 99 G C 0.966 176.021 174.900 0.259 0.000 1.142 99 G CA 0.939 46.181 45.100 0.237 0.000 0.789 99 G HN 1.983 nan 8.290 nan 0.000 0.535 100 G N -1.699 107.209 108.800 0.181 0.000 2.692 100 G HA2 0.123 4.088 3.960 0.008 0.000 0.686 100 G HA3 0.123 4.088 3.960 0.008 0.000 0.686 100 G C -0.593 174.278 174.900 -0.047 0.000 1.243 100 G CA -0.360 44.638 45.100 -0.170 0.000 0.782 100 G HN 0.571 nan 8.290 nan 0.000 0.625 101 T N 1.849 116.387 114.554 -0.027 0.000 2.809 101 T HA 0.508 4.863 4.350 0.008 0.000 0.284 101 T C 0.263 175.013 174.700 0.084 0.000 0.992 101 T CA -0.562 61.583 62.100 0.074 0.000 0.957 101 T CB 1.506 70.466 68.868 0.153 0.000 0.942 101 T HN 0.700 nan 8.240 nan 0.000 0.439 102 K N 3.515 123.952 120.400 0.062 0.000 2.276 102 K HA 0.410 4.735 4.320 0.008 0.000 0.285 102 K C -0.722 175.954 176.600 0.127 0.000 1.062 102 K CA -0.750 55.586 56.287 0.081 0.000 0.918 102 K CB 0.436 32.968 32.500 0.054 0.000 1.055 102 K HN 0.312 nan 8.250 nan 0.000 0.477 103 L N 5.014 126.353 121.223 0.193 0.000 2.257 103 L HA 0.294 4.638 4.340 0.008 0.000 0.290 103 L C -0.848 176.102 176.870 0.133 0.000 1.044 103 L CA 0.329 55.273 54.840 0.173 0.000 0.810 103 L CB 0.921 43.140 42.059 0.267 0.000 1.193 103 L HN 0.678 nan 8.230 nan 0.000 0.425 104 E N 5.164 125.425 120.200 0.102 0.000 2.263 104 E HA 0.512 4.866 4.350 0.008 0.000 0.264 104 E C -1.039 175.608 176.600 0.080 0.000 0.923 104 E CA -0.883 55.578 56.400 0.102 0.000 0.802 104 E CB 2.593 32.373 29.700 0.132 0.000 1.228 104 E HN 0.491 nan 8.360 nan 0.000 0.417 105 I N 1.615 122.224 120.570 0.066 0.000 2.404 105 I HA 0.236 4.411 4.170 0.008 0.000 0.293 105 I C 0.003 176.132 176.117 0.020 0.000 0.992 105 I CA -0.699 60.612 61.300 0.018 0.000 1.149 105 I CB 1.398 39.375 38.000 -0.038 0.000 1.315 105 I HN 0.157 nan 8.210 nan 0.000 0.446 106 K N 6.655 127.062 120.400 0.013 0.000 2.205 106 K HA 0.529 4.853 4.320 0.008 0.000 0.279 106 K C -0.482 176.001 176.600 -0.195 0.000 1.027 106 K CA -0.453 55.836 56.287 0.004 0.000 0.932 106 K CB 1.449 33.995 32.500 0.077 0.000 1.032 106 K HN 0.643 nan 8.250 nan 0.000 0.466 107 R N 0.046 120.264 120.500 -0.470 0.000 2.795 107 R HA 0.593 4.938 4.340 0.008 0.000 0.268 107 R C -1.235 174.899 176.300 -0.276 0.000 1.041 107 R CA -1.034 54.826 56.100 -0.400 0.000 0.927 107 R CB 0.664 30.674 30.300 -0.484 0.000 1.235 107 R HN 0.461 nan 8.270 nan 0.000 0.463 108 A N 1.065 123.814 122.820 -0.118 0.000 2.483 108 A HA 0.183 4.508 4.320 0.008 0.000 0.238 108 A C -0.557 177.105 177.584 0.131 0.000 1.070 108 A CA -0.116 51.933 52.037 0.020 0.000 0.770 108 A CB -0.170 18.841 19.000 0.018 0.000 1.008 108 A HN 0.655 nan 8.150 nan 0.000 0.497 109 D N 0.502 121.040 120.400 0.230 0.000 2.443 109 D HA 0.430 5.075 4.640 0.008 0.000 0.239 109 D C 0.137 176.596 176.300 0.265 0.000 1.136 109 D CA 1.488 55.688 54.000 0.334 0.000 0.879 109 D CB 0.908 41.847 40.800 0.231 0.000 1.195 109 D HN 0.760 nan 8.370 nan 0.000 0.443 110 A N 1.021 124.046 122.820 0.342 0.000 2.427 110 A HA 0.671 4.996 4.320 0.008 0.000 0.298 110 A C -0.445 177.282 177.584 0.239 0.000 1.036 110 A CA -0.703 51.477 52.037 0.238 0.000 0.701 110 A CB 1.473 20.583 19.000 0.184 0.000 1.250 110 A HN 0.546 nan 8.150 nan 0.000 0.412 111 A N 3.652 126.564 122.820 0.153 0.000 2.407 111 A HA 0.702 5.027 4.320 0.008 0.000 0.248 111 A C -2.173 175.428 177.584 0.028 0.000 1.082 111 A CA -1.155 50.929 52.037 0.079 0.000 0.785 111 A CB -0.327 18.713 19.000 0.065 0.000 1.020 111 A HN 0.607 nan 8.150 nan 0.000 0.489 112 P HA 0.241 nan 4.420 nan 0.000 0.277 112 P C -0.509 176.762 177.300 -0.048 0.000 1.240 112 P CA -0.055 63.030 63.100 -0.025 0.000 0.798 112 P CB 0.813 32.387 31.700 -0.209 0.000 0.979 113 T N 1.587 116.118 114.554 -0.038 0.000 2.767 113 T HA 0.317 4.671 4.350 0.008 0.000 0.288 113 T C 0.034 174.683 174.700 -0.086 0.000 0.963 113 T CA -0.281 61.793 62.100 -0.044 0.000 1.019 113 T CB 0.379 69.243 68.868 -0.006 0.000 0.923 113 T HN 0.095 nan 8.240 nan 0.000 0.468 114 V N 3.590 123.455 119.914 -0.082 0.000 2.435 114 V HA 0.578 4.702 4.120 0.008 0.000 0.290 114 V C 0.054 176.102 176.094 -0.076 0.000 1.030 114 V CA -0.656 61.583 62.300 -0.102 0.000 0.881 114 V CB 1.734 33.481 31.823 -0.127 0.000 0.983 114 V HN 0.928 nan 8.190 nan 0.000 0.445 115 S N 4.629 120.294 115.700 -0.059 0.000 2.526 115 S HA 0.722 5.196 4.470 0.008 0.000 0.293 115 S C -0.661 173.770 174.600 -0.281 0.000 1.092 115 S CA -0.452 57.633 58.200 -0.190 0.000 0.980 115 S CB 2.086 65.170 63.200 -0.193 0.000 1.048 115 S HN 0.689 nan 8.310 nan 0.000 0.483 116 I N 2.261 122.592 120.570 -0.398 0.000 2.530 116 I HA 0.627 4.802 4.170 0.008 0.000 0.297 116 I C -1.905 173.924 176.117 -0.480 0.000 1.011 116 I CA -1.030 60.141 61.300 -0.215 0.000 1.107 116 I CB 0.915 38.971 38.000 0.092 0.000 1.285 116 I HN 0.547 nan 8.210 nan 0.000 0.436 117 F N 7.312 127.310 119.950 0.081 0.000 2.496 117 F HA 0.524 5.056 4.527 0.008 0.000 0.341 117 F C -2.256 173.436 175.800 -0.180 0.000 1.134 117 F CA -2.204 55.751 58.000 -0.076 0.000 0.968 117 F CB 1.092 40.068 39.000 -0.040 0.000 1.205 117 F HN 0.255 nan 8.300 nan 0.000 0.436 118 P HA 0.151 nan 4.420 nan 0.000 0.271 118 P C -2.494 174.693 177.300 -0.188 0.000 1.233 118 P CA -0.943 61.868 63.100 -0.481 0.000 0.789 118 P CB 0.018 31.245 31.700 -0.787 0.000 0.951 119 P HA 0.060 nan 4.420 nan 0.000 0.269 119 P C -0.191 177.021 177.300 -0.146 0.000 1.215 119 P CA -0.038 62.921 63.100 -0.235 0.000 0.780 119 P CB 0.195 31.634 31.700 -0.436 0.000 0.898 120 S N 0.011 115.641 115.700 -0.117 0.000 2.632 120 S HA 0.141 4.615 4.470 0.008 0.000 0.267 120 S C 1.370 175.933 174.600 -0.062 0.000 1.276 120 S CA 0.154 58.306 58.200 -0.079 0.000 0.998 120 S CB 0.424 63.578 63.200 -0.078 0.000 0.953 120 S HN 0.478 nan 8.310 nan 0.000 0.547 121 S N 0.605 116.283 115.700 -0.036 0.000 2.402 121 S HA -0.148 4.326 4.470 0.008 0.000 0.229 121 S C 1.632 176.219 174.600 -0.023 0.000 1.021 121 S CA 0.766 58.955 58.200 -0.017 0.000 0.974 121 S CB -0.742 62.455 63.200 -0.005 0.000 0.800 121 S HN 0.887 nan 8.310 nan 0.000 0.484 122 E N 1.573 121.753 120.200 -0.033 0.000 2.208 122 E HA -0.215 4.140 4.350 0.008 0.000 0.193 122 E C 2.122 178.698 176.600 -0.038 0.000 0.988 122 E CA 1.014 57.395 56.400 -0.032 0.000 0.828 122 E CB -0.494 29.185 29.700 -0.035 0.000 0.763 122 E HN 0.758 nan 8.360 nan 0.000 0.478 123 Q N 0.854 120.622 119.800 -0.053 0.000 2.049 123 Q HA -0.037 4.307 4.340 0.008 0.000 0.198 123 Q C 2.524 178.493 176.000 -0.052 0.000 0.971 123 Q CA 0.669 56.436 55.803 -0.061 0.000 0.833 123 Q CB 0.025 28.710 28.738 -0.087 0.000 0.896 123 Q HN 0.299 nan 8.270 nan 0.000 0.434 124 L N 0.123 121.316 121.223 -0.050 0.000 2.042 124 L HA -0.199 4.145 4.340 0.008 0.000 0.210 124 L C 2.483 179.352 176.870 -0.001 0.000 1.076 124 L CA 1.501 56.328 54.840 -0.021 0.000 0.749 124 L CB -0.589 41.474 42.059 0.006 0.000 0.893 124 L HN 0.270 nan 8.230 nan 0.000 0.432 125 T N -0.770 113.781 114.554 -0.005 0.000 2.759 125 T HA -0.167 4.188 4.350 0.008 0.000 0.269 125 T C 1.890 176.587 174.700 -0.005 0.000 1.042 125 T CA 1.721 63.820 62.100 -0.002 0.000 1.140 125 T CB -0.187 68.677 68.868 -0.006 0.000 0.864 125 T HN 0.546 nan 8.240 nan 0.000 0.455 126 S N -0.060 115.632 115.700 -0.013 0.000 2.593 126 S HA 0.379 4.853 4.470 0.008 0.000 0.217 126 S C 1.608 176.202 174.600 -0.011 0.000 0.966 126 S CA 0.495 58.687 58.200 -0.013 0.000 0.914 126 S CB 0.050 63.237 63.200 -0.021 0.000 0.776 126 S HN 0.709 nan 8.310 nan 0.000 0.523 127 G N -0.311 108.485 108.800 -0.006 0.000 2.131 127 G HA2 0.025 3.989 3.960 0.008 0.000 0.223 127 G HA3 0.025 3.989 3.960 0.008 0.000 0.223 127 G C 0.197 175.093 174.900 -0.006 0.000 0.990 127 G CA -0.362 44.739 45.100 0.002 0.000 0.671 127 G HN 1.143 nan 8.290 nan 0.000 0.521 128 G N -1.112 107.671 108.800 -0.028 0.000 2.519 128 G HA2 0.886 4.850 3.960 0.008 0.000 0.307 128 G HA3 0.886 4.850 3.960 0.008 0.000 0.307 128 G C -0.454 174.386 174.900 -0.100 0.000 1.266 128 G CA -0.086 44.983 45.100 -0.050 0.000 0.970 128 G HN 1.658 nan 8.290 nan 0.000 0.481 129 A N 0.906 123.640 122.820 -0.143 0.000 2.605 129 A HA 0.694 5.018 4.320 0.008 0.000 0.293 129 A C -0.152 177.259 177.584 -0.288 0.000 1.216 129 A CA -0.444 51.410 52.037 -0.305 0.000 0.742 129 A CB 0.963 19.695 19.000 -0.447 0.000 1.170 129 A HN 0.632 nan 8.150 nan 0.000 0.443 130 S N 1.040 116.593 115.700 -0.245 0.000 2.457 130 S HA 0.524 4.998 4.470 0.008 0.000 0.289 130 S C 0.024 174.512 174.600 -0.186 0.000 1.163 130 S CA -0.383 57.702 58.200 -0.193 0.000 1.078 130 S CB 1.140 64.263 63.200 -0.128 0.000 0.987 130 S HN 0.582 nan 8.310 nan 0.000 0.482 131 V N 4.340 124.148 119.914 -0.177 0.000 2.398 131 V HA 0.486 4.611 4.120 0.008 0.000 0.286 131 V C -0.250 175.932 176.094 0.148 0.000 1.026 131 V CA -0.690 61.602 62.300 -0.014 0.000 0.868 131 V CB 1.499 33.306 31.823 -0.028 0.000 0.982 131 V HN 0.618 nan 8.190 nan 0.000 0.443 132 V N 3.876 124.005 119.914 0.358 0.000 2.448 132 V HA 0.346 4.470 4.120 0.008 0.000 0.295 132 V C -0.163 176.284 176.094 0.588 0.000 1.025 132 V CA -0.485 62.087 62.300 0.453 0.000 0.859 132 V CB 1.756 33.762 31.823 0.305 0.000 0.988 132 V HN 1.024 nan 8.190 nan 0.000 0.431 133 c N 6.899 125.837 118.600 0.564 0.000 2.255 133 c HA 0.661 5.235 4.570 0.008 0.000 0.326 133 c C -0.495 173.773 174.090 0.297 0.000 1.258 133 c CA -0.661 55.828 56.329 0.267 0.000 1.676 133 c CB -0.527 41.920 42.510 -0.106 0.000 2.314 133 c HN 0.751 nan 8.230 nan 0.000 0.509 134 F N 7.261 127.293 119.950 0.136 0.000 2.426 134 F HA 0.737 5.269 4.527 0.007 0.000 0.348 134 F C -1.025 174.814 175.800 0.065 0.000 1.124 134 F CA -1.105 56.980 58.000 0.142 0.000 1.008 134 F CB 0.925 40.105 39.000 0.301 0.000 1.139 134 F HN 0.374 nan 8.300 nan 0.000 0.452 135 L N 6.344 127.254 121.223 -0.521 0.000 2.298 135 L HA 0.384 4.728 4.340 0.008 0.000 0.284 135 L C -0.360 176.187 176.870 -0.538 0.000 1.013 135 L CA -0.394 54.190 54.840 -0.427 0.000 0.824 135 L CB 1.317 43.195 42.059 -0.301 0.000 1.221 135 L HN 0.603 nan 8.230 nan 0.000 0.418 136 N N 3.244 121.670 118.700 -0.457 0.000 2.392 136 N HA 0.297 5.042 4.740 0.008 0.000 0.283 136 N C -0.703 174.767 175.510 -0.066 0.000 1.003 136 N CA -0.460 52.358 53.050 -0.386 0.000 0.892 136 N CB 0.658 38.985 38.487 -0.266 0.000 1.193 136 N HN 0.555 nan 8.380 nan 0.000 0.487 137 N N 2.087 120.727 118.700 -0.102 0.000 2.726 137 N HA -0.194 4.551 4.740 0.008 0.000 0.253 137 N C -1.347 174.174 175.510 0.019 0.000 1.059 137 N CA 0.927 53.937 53.050 -0.066 0.000 0.701 137 N CB -1.559 36.925 38.487 -0.006 0.000 0.899 137 N HN 0.452 nan 8.380 nan 0.000 0.548 138 F N -1.405 118.561 119.950 0.026 0.000 2.594 138 F HA 0.855 5.387 4.527 0.008 0.000 0.335 138 F C -0.295 175.664 175.800 0.264 0.000 1.058 138 F CA -1.378 56.631 58.000 0.016 0.000 0.981 138 F CB 1.293 40.132 39.000 -0.269 0.000 1.289 138 F HN 0.035 nan 8.300 nan 0.000 0.490 139 Y N 1.682 122.241 120.300 0.431 0.000 2.474 139 Y HA 0.474 5.028 4.550 0.007 0.000 0.326 139 Y C -2.999 173.230 175.900 0.548 0.000 1.160 139 Y CA -2.050 56.330 58.100 0.467 0.000 1.056 139 Y CB 2.397 41.011 38.460 0.256 0.000 1.330 139 Y HN 0.528 nan 8.280 nan 0.000 0.447 140 P HA 0.171 nan 4.420 nan 0.000 0.289 140 P C -0.201 177.138 177.300 0.064 0.000 1.299 140 P CA -0.169 62.504 63.100 -0.712 0.000 0.766 140 P CB 1.542 32.882 31.700 -0.601 0.000 1.226 141 K N -0.543 119.744 120.400 -0.188 0.000 2.057 141 K HA -0.108 4.216 4.320 0.008 0.000 0.206 141 K C 0.536 177.199 176.600 0.105 0.000 1.050 141 K CA 0.961 57.111 56.287 -0.228 0.000 0.935 141 K CB -0.525 31.419 32.500 -0.927 0.000 0.715 141 K HN 0.360 nan 8.250 nan 0.000 0.439 142 D N 0.861 121.234 120.400 -0.045 0.000 2.458 142 D HA 0.128 4.772 4.640 0.008 0.000 0.243 142 D C -0.741 175.657 176.300 0.164 0.000 1.146 142 D CA 0.543 54.544 54.000 0.002 0.000 0.877 142 D CB 0.392 41.140 40.800 -0.086 0.000 1.176 142 D HN 0.246 nan 8.370 nan 0.000 0.461 143 I N 2.612 123.319 120.570 0.229 0.000 2.882 143 I HA 0.270 4.445 4.170 0.008 0.000 0.298 143 I C -1.709 174.476 176.117 0.114 0.000 1.462 143 I CA -0.754 60.625 61.300 0.131 0.000 1.000 143 I CB 1.636 39.533 38.000 -0.171 0.000 1.340 143 I HN 0.290 nan 8.210 nan 0.000 0.462 144 N N 5.299 124.007 118.700 0.013 0.000 2.258 144 N HA 0.555 5.300 4.740 0.008 0.000 0.299 144 N C -1.580 173.894 175.510 -0.060 0.000 1.047 144 N CA -0.500 52.558 53.050 0.013 0.000 0.814 144 N CB 3.000 41.497 38.487 0.018 0.000 1.413 144 N HN 0.157 nan 8.380 nan 0.000 0.478 145 V N 1.785 121.666 119.914 -0.054 0.000 2.448 145 V HA 0.321 4.446 4.120 0.008 0.000 0.295 145 V C 0.057 176.094 176.094 -0.095 0.000 1.025 145 V CA -0.711 61.505 62.300 -0.140 0.000 0.859 145 V CB 1.973 33.681 31.823 -0.191 0.000 0.988 145 V HN 0.542 nan 8.190 nan 0.000 0.431 146 K N 3.955 124.265 120.400 -0.150 0.000 2.206 146 K HA 0.422 4.746 4.320 0.008 0.000 0.264 146 K C -1.547 174.965 176.600 -0.147 0.000 0.967 146 K CA -0.540 55.708 56.287 -0.066 0.000 0.844 146 K CB 1.168 33.645 32.500 -0.039 0.000 1.099 146 K HN 0.608 nan 8.250 nan 0.000 0.441 147 W N 3.445 124.746 121.300 0.002 0.000 2.417 147 W HA 0.369 5.034 4.660 0.007 0.000 0.317 147 W C -0.190 176.317 176.519 -0.020 0.000 1.121 147 W CA -0.491 56.858 57.345 0.007 0.000 1.208 147 W CB 1.394 30.872 29.460 0.031 0.000 1.253 147 W HN 0.300 nan 8.180 nan 0.000 0.533 148 K N 3.962 124.487 120.400 0.208 0.000 2.397 148 K HA 0.553 4.877 4.320 0.008 0.000 0.253 148 K C -1.031 175.565 176.600 -0.007 0.000 0.932 148 K CA -0.779 55.546 56.287 0.063 0.000 0.795 148 K CB 2.036 34.530 32.500 -0.010 0.000 1.159 148 K HN 0.336 nan 8.250 nan 0.000 0.424 149 I N 2.725 123.217 120.570 -0.131 0.000 2.362 149 I HA 0.119 4.293 4.170 0.008 0.000 0.289 149 I C -0.358 175.560 176.117 -0.331 0.000 0.994 149 I CA -0.459 60.618 61.300 -0.372 0.000 1.158 149 I CB 1.530 39.226 38.000 -0.506 0.000 1.315 149 I HN 0.679 nan 8.210 nan 0.000 0.451 150 D N 5.291 125.496 120.400 -0.326 0.000 2.811 150 D HA -0.211 4.433 4.640 0.008 0.000 0.231 150 D C 1.139 177.368 176.300 -0.118 0.000 1.157 150 D CA 1.764 55.656 54.000 -0.180 0.000 0.716 150 D CB -0.827 39.918 40.800 -0.092 0.000 1.077 150 D HN 1.155 nan 8.370 nan 0.000 0.428 151 G N -1.924 106.807 108.800 -0.116 0.000 2.213 151 G HA2 -0.274 3.691 3.960 0.008 0.000 0.236 151 G HA3 -0.274 3.691 3.960 0.008 0.000 0.236 151 G C 0.357 175.221 174.900 -0.060 0.000 0.991 151 G CA 0.379 45.434 45.100 -0.074 0.000 0.629 151 G HN 0.568 nan 8.290 nan 0.000 0.517 152 S N 0.610 116.265 115.700 -0.075 0.000 2.489 152 S HA 0.538 5.012 4.470 0.008 0.000 0.291 152 S C 0.042 174.617 174.600 -0.041 0.000 1.151 152 S CA -0.483 57.684 58.200 -0.055 0.000 1.082 152 S CB 2.209 65.372 63.200 -0.061 0.000 1.019 152 S HN 0.516 nan 8.310 nan 0.000 0.492 153 E N 1.836 122.029 120.200 -0.011 0.000 2.392 153 E HA 0.094 4.449 4.350 0.008 0.000 0.264 153 E C -0.372 176.244 176.600 0.027 0.000 1.024 153 E CA -0.203 56.210 56.400 0.022 0.000 0.903 153 E CB 0.489 30.204 29.700 0.025 0.000 0.963 153 E HN 0.210 nan 8.360 nan 0.000 0.432 154 R N 2.668 123.213 120.500 0.075 0.000 2.502 154 R HA 0.157 4.501 4.340 0.008 0.000 0.300 154 R C -0.217 176.133 176.300 0.084 0.000 0.984 154 R CA -0.175 55.958 56.100 0.055 0.000 0.882 154 R CB 1.255 31.581 30.300 0.043 0.000 1.180 154 R HN 0.749 nan 8.270 nan 0.000 0.444 155 Q N 1.258 121.087 119.800 0.048 0.000 2.471 155 Q HA 0.205 4.549 4.340 0.008 0.000 0.241 155 Q C -0.215 175.802 176.000 0.028 0.000 0.886 155 Q CA 0.119 55.957 55.803 0.057 0.000 0.953 155 Q CB 0.619 29.388 28.738 0.051 0.000 1.108 155 Q HN 0.524 nan 8.270 nan 0.000 0.575 156 N N 0.328 119.032 118.700 0.007 0.000 2.530 156 N HA 0.283 5.028 4.740 0.008 0.000 0.273 156 N C 0.468 175.956 175.510 -0.037 0.000 1.173 156 N CA 0.586 53.633 53.050 -0.005 0.000 0.967 156 N CB 0.875 39.361 38.487 -0.001 0.000 1.109 156 N HN 0.329 nan 8.380 nan 0.000 0.453 157 G N -0.130 108.647 108.800 -0.038 0.000 2.157 157 G HA2 -0.248 3.717 3.960 0.008 0.000 0.248 157 G HA3 -0.248 3.717 3.960 0.008 0.000 0.248 157 G C -0.177 174.658 174.900 -0.108 0.000 0.979 157 G CA -0.223 44.835 45.100 -0.069 0.000 0.650 157 G HN 0.432 nan 8.290 nan 0.000 0.529 158 V N 1.549 121.415 119.914 -0.079 0.000 2.439 158 V HA 0.708 4.832 4.120 0.008 0.000 0.282 158 V C 0.530 176.634 176.094 0.016 0.000 1.039 158 V CA -0.473 61.787 62.300 -0.068 0.000 0.913 158 V CB 1.612 33.436 31.823 0.001 0.000 0.983 158 V HN 0.309 nan 8.190 nan 0.000 0.460 159 L N 5.076 126.317 121.223 0.030 0.000 2.362 159 L HA 0.575 4.920 4.340 0.008 0.000 0.275 159 L C -0.382 176.544 176.870 0.093 0.000 0.998 159 L CA -0.421 54.457 54.840 0.064 0.000 0.820 159 L CB 1.937 44.021 42.059 0.042 0.000 1.270 159 L HN 0.628 nan 8.230 nan 0.000 0.415 160 N N 1.166 119.936 118.700 0.117 0.000 2.321 160 N HA 0.620 5.365 4.740 0.008 0.000 0.299 160 N C -1.216 174.373 175.510 0.131 0.000 1.048 160 N CA -0.478 52.617 53.050 0.074 0.000 0.836 160 N CB 2.210 40.755 38.487 0.096 0.000 1.269 160 N HN 0.409 nan 8.380 nan 0.000 0.486 161 S N 1.204 116.909 115.700 0.007 0.000 2.546 161 S HA 0.418 4.893 4.470 0.008 0.000 0.272 161 S C -1.672 172.989 174.600 0.101 0.000 1.140 161 S CA -0.672 57.638 58.200 0.183 0.000 0.920 161 S CB 0.822 64.111 63.200 0.148 0.000 1.083 161 S HN 0.483 nan 8.310 nan 0.000 0.476 162 W N 2.714 124.098 121.300 0.139 0.000 2.509 162 W HA 0.377 5.041 4.660 0.007 0.000 0.351 162 W C 0.851 177.470 176.519 0.167 0.000 1.107 162 W CA -0.696 56.749 57.345 0.167 0.000 1.264 162 W CB 1.728 31.262 29.460 0.123 0.000 1.312 162 W HN 0.799 nan 8.180 nan 0.000 0.608 163 T N -1.298 113.493 114.554 0.396 0.000 2.788 163 T HA 0.150 4.504 4.350 0.008 0.000 0.280 163 T C 0.040 174.940 174.700 0.333 0.000 0.984 163 T CA -0.666 61.605 62.100 0.285 0.000 0.972 163 T CB 1.066 70.055 68.868 0.201 0.000 1.039 163 T HN 0.182 nan 8.240 nan 0.000 0.530 164 D N 0.507 121.030 120.400 0.204 0.000 2.358 164 D HA 0.122 4.766 4.640 0.008 0.000 0.244 164 D C 0.327 176.642 176.300 0.025 0.000 1.163 164 D CA -0.191 53.909 54.000 0.167 0.000 0.945 164 D CB 0.628 41.484 40.800 0.093 0.000 1.152 164 D HN 0.646 nan 8.370 nan 0.000 0.451 165 Q N 0.832 120.556 119.800 -0.128 0.000 2.315 165 Q HA -0.065 4.280 4.340 0.008 0.000 0.289 165 Q C -0.629 175.229 176.000 -0.236 0.000 1.044 165 Q CA 0.190 55.697 55.803 -0.493 0.000 0.920 165 Q CB 0.480 28.973 28.738 -0.409 0.000 1.214 165 Q HN 0.281 nan 8.270 nan 0.000 0.392 166 D N 1.232 121.484 120.400 -0.248 0.000 2.424 166 D HA 0.013 4.657 4.640 0.008 0.000 0.244 166 D C 0.186 176.430 176.300 -0.093 0.000 1.134 166 D CA 0.296 54.220 54.000 -0.125 0.000 0.881 166 D CB 0.906 41.640 40.800 -0.109 0.000 1.191 166 D HN 0.493 nan 8.370 nan 0.000 0.445 167 S N 2.333 118.003 115.700 -0.051 0.000 2.515 167 S HA -0.055 4.419 4.470 0.008 0.000 0.231 167 S C 1.327 175.910 174.600 -0.028 0.000 0.987 167 S CA 0.581 58.763 58.200 -0.030 0.000 0.936 167 S CB 0.054 63.248 63.200 -0.010 0.000 0.766 167 S HN 0.485 nan 8.310 nan 0.000 0.528 168 K N 0.934 121.312 120.400 -0.036 0.000 2.262 168 K HA 0.064 4.389 4.320 0.008 0.000 0.200 168 K C 0.755 177.330 176.600 -0.043 0.000 1.058 168 K CA 1.102 57.371 56.287 -0.030 0.000 0.974 168 K CB 0.027 32.515 32.500 -0.020 0.000 0.910 168 K HN 0.347 nan 8.250 nan 0.000 0.484 169 D N -0.880 119.484 120.400 -0.060 0.000 2.520 169 D HA 0.078 4.722 4.640 0.008 0.000 0.223 169 D C -0.091 176.140 176.300 -0.115 0.000 1.186 169 D CA -0.033 53.923 54.000 -0.073 0.000 0.821 169 D CB 0.622 41.390 40.800 -0.053 0.000 1.072 169 D HN -0.084 nan 8.370 nan 0.000 0.518 170 S N -0.822 114.795 115.700 -0.139 0.000 3.361 170 S HA -0.179 4.296 4.470 0.008 0.000 0.288 170 S C 0.636 175.089 174.600 -0.245 0.000 1.269 170 S CA 1.090 59.170 58.200 -0.199 0.000 0.976 170 S CB -2.670 60.406 63.200 -0.208 0.000 1.162 170 S HN 0.859 nan 8.310 nan 0.000 0.643 171 T N -1.112 113.322 114.554 -0.199 0.000 2.862 171 T HA 0.714 5.068 4.350 0.008 0.000 0.276 171 T C -0.158 174.327 174.700 -0.359 0.000 0.974 171 T CA -0.509 61.498 62.100 -0.155 0.000 0.966 171 T CB 0.850 69.669 68.868 -0.082 0.000 1.072 171 T HN 0.197 nan 8.240 nan 0.000 0.538 172 Y N -0.713 119.412 120.300 -0.293 0.000 2.567 172 Y HA 0.641 5.195 4.550 0.008 0.000 0.333 172 Y C 0.627 176.042 175.900 -0.807 0.000 1.106 172 Y CA -0.768 57.063 58.100 -0.449 0.000 1.157 172 Y CB 2.515 40.723 38.460 -0.419 0.000 1.277 172 Y HN 0.772 nan 8.280 nan 0.000 0.490 173 S N 1.753 117.308 115.700 -0.241 0.000 2.632 173 S HA 0.819 5.294 4.470 0.008 0.000 0.289 173 S C -1.264 173.347 174.600 0.018 0.000 1.115 173 S CA -0.847 57.238 58.200 -0.192 0.000 0.889 173 S CB 1.899 65.091 63.200 -0.013 0.000 1.116 173 S HN 0.563 nan 8.310 nan 0.000 0.486 174 M N 0.002 119.612 119.600 0.016 0.000 2.520 174 M HA 0.743 5.227 4.480 0.008 0.000 0.280 174 M C -1.080 175.210 176.300 -0.016 0.000 1.232 174 M CA -0.637 54.549 55.300 -0.189 0.000 0.892 174 M CB 1.602 33.635 32.600 -0.945 0.000 1.728 174 M HN 0.446 nan 8.290 nan 0.000 0.475 175 S N 0.579 116.296 115.700 0.028 0.000 2.503 175 S HA 0.863 5.338 4.470 0.008 0.000 0.301 175 S C -0.733 173.898 174.600 0.051 0.000 1.087 175 S CA -0.532 57.769 58.200 0.169 0.000 1.042 175 S CB 1.680 65.008 63.200 0.213 0.000 1.043 175 S HN 1.057 nan 8.310 nan 0.000 0.489 176 S N 1.827 117.624 115.700 0.161 0.000 2.596 176 S HA 0.614 5.089 4.470 0.008 0.000 0.318 176 S C -0.910 173.939 174.600 0.414 0.000 1.097 176 S CA -0.453 57.902 58.200 0.259 0.000 1.080 176 S CB 0.583 63.964 63.200 0.302 0.000 0.991 176 S HN 0.799 nan 8.310 nan 0.000 0.471 177 T N 5.574 120.257 114.554 0.215 0.000 2.770 177 T HA 0.423 4.778 4.350 0.008 0.000 0.283 177 T C -0.820 173.778 174.700 -0.169 0.000 0.988 177 T CA -0.436 61.706 62.100 0.070 0.000 0.957 177 T CB 1.014 69.900 68.868 0.029 0.000 0.930 177 T HN 0.544 nan 8.240 nan 0.000 0.443 178 L N 4.189 125.114 121.223 -0.497 0.000 2.257 178 L HA 0.520 4.865 4.340 0.008 0.000 0.290 178 L C -0.198 176.460 176.870 -0.355 0.000 1.044 178 L CA 0.161 54.617 54.840 -0.639 0.000 0.810 178 L CB 0.790 42.097 42.059 -1.254 0.000 1.193 178 L HN 0.551 nan 8.230 nan 0.000 0.425 179 T N 6.861 121.282 114.554 -0.221 0.000 2.756 179 T HA 0.598 4.953 4.350 0.008 0.000 0.290 179 T C -0.063 174.574 174.700 -0.106 0.000 0.985 179 T CA -0.241 61.770 62.100 -0.148 0.000 0.955 179 T CB 0.383 69.191 68.868 -0.100 0.000 0.930 179 T HN 0.451 nan 8.240 nan 0.000 0.451 180 L N 2.106 123.275 121.223 -0.090 0.000 2.271 180 L HA 0.680 5.024 4.340 0.008 0.000 0.265 180 L C 1.107 177.971 176.870 -0.009 0.000 1.013 180 L CA -1.352 53.477 54.840 -0.018 0.000 0.820 180 L CB 1.389 43.482 42.059 0.057 0.000 1.352 180 L HN 0.558 nan 8.230 nan 0.000 0.443 181 T N -3.228 111.345 114.554 0.031 0.000 2.849 181 T HA 0.143 4.497 4.350 0.008 0.000 0.284 181 T C 0.826 175.572 174.700 0.077 0.000 1.004 181 T CA -0.532 61.589 62.100 0.035 0.000 1.021 181 T CB 1.318 70.209 68.868 0.039 0.000 1.013 181 T HN 0.728 nan 8.240 nan 0.000 0.527 182 K N 0.537 120.978 120.400 0.068 0.000 2.103 182 K HA -0.192 4.132 4.320 0.008 0.000 0.207 182 K C 1.437 178.132 176.600 0.157 0.000 1.048 182 K CA 1.920 58.281 56.287 0.122 0.000 0.930 182 K CB -0.279 32.269 32.500 0.080 0.000 0.716 182 K HN 0.647 nan 8.250 nan 0.000 0.444 183 D N 0.779 121.239 120.400 0.101 0.000 2.097 183 D HA -0.146 4.498 4.640 0.008 0.000 0.197 183 D C 1.790 178.152 176.300 0.103 0.000 0.984 183 D CA 1.148 55.197 54.000 0.081 0.000 0.826 183 D CB -0.107 40.723 40.800 0.050 0.000 0.973 183 D HN 0.395 nan 8.370 nan 0.000 0.460 184 E N -0.130 120.148 120.200 0.130 0.000 2.049 184 E HA -0.230 4.125 4.350 0.008 0.000 0.198 184 E C 2.084 178.860 176.600 0.292 0.000 1.007 184 E CA 0.929 57.438 56.400 0.183 0.000 0.809 184 E CB -0.239 29.560 29.700 0.165 0.000 0.749 184 E HN 0.296 nan 8.360 nan 0.000 0.450 185 Y N 1.815 122.205 120.300 0.150 0.000 2.128 185 Y HA -0.204 4.351 4.550 0.008 0.000 0.284 185 Y C 1.639 177.675 175.900 0.227 0.000 1.154 185 Y CA 1.735 59.950 58.100 0.192 0.000 1.149 185 Y CB -0.020 38.468 38.460 0.047 0.000 0.976 185 Y HN -0.005 nan 8.280 nan 0.000 0.505 186 E N -0.440 119.789 120.200 0.049 0.000 2.511 186 E HA -0.056 4.298 4.350 0.008 0.000 0.196 186 E C 1.818 178.369 176.600 -0.080 0.000 1.066 186 E CA 0.016 56.370 56.400 -0.076 0.000 0.871 186 E CB 0.011 29.713 29.700 0.004 0.000 0.863 186 E HN 0.469 nan 8.360 nan 0.000 0.520 187 R N 0.083 120.533 120.500 -0.082 0.000 2.297 187 R HA 0.087 4.431 4.340 0.008 0.000 0.197 187 R C 0.437 176.419 176.300 -0.530 0.000 0.943 187 R CA 0.467 56.400 56.100 -0.278 0.000 1.038 187 R CB 0.350 30.458 30.300 -0.320 0.000 0.957 187 R HN 0.186 nan 8.270 nan 0.000 0.484 188 H N -1.901 117.141 119.070 -0.047 0.000 2.907 188 H HA 0.222 4.782 4.556 0.008 0.000 0.361 188 H C 0.123 175.370 175.328 -0.136 0.000 1.194 188 H CA -0.725 55.249 56.048 -0.122 0.000 1.152 188 H CB 1.891 31.524 29.762 -0.215 0.000 1.867 188 H HN -0.120 nan 8.280 nan 0.000 0.561 189 N N -0.171 118.488 118.700 -0.069 0.000 2.742 189 N HA -0.063 4.682 4.740 0.008 0.000 0.233 189 N C 0.213 175.641 175.510 -0.137 0.000 1.033 189 N CA 0.252 53.267 53.050 -0.059 0.000 0.993 189 N CB 0.796 39.258 38.487 -0.042 0.000 1.544 189 N HN 0.341 nan 8.380 nan 0.000 0.459 190 S N 0.234 115.769 115.700 -0.274 0.000 2.489 190 S HA 0.309 4.784 4.470 0.008 0.000 0.277 190 S C -1.385 172.873 174.600 -0.570 0.000 1.230 190 S CA -0.362 57.661 58.200 -0.296 0.000 1.053 190 S CB -0.120 62.966 63.200 -0.190 0.000 0.955 190 S HN 0.175 nan 8.310 nan 0.000 0.488 191 Y N 2.818 122.887 120.300 -0.386 0.000 2.326 191 Y HA 0.404 4.959 4.550 0.008 0.000 0.331 191 Y C 0.494 176.284 175.900 -0.185 0.000 0.962 191 Y CA -0.630 57.285 58.100 -0.310 0.000 1.167 191 Y CB 2.168 40.312 38.460 -0.527 0.000 1.148 191 Y HN 0.507 nan 8.280 nan 0.000 0.463 192 T N 2.929 117.534 114.554 0.084 0.000 2.861 192 T HA 0.510 4.865 4.350 0.008 0.000 0.287 192 T C -1.024 173.601 174.700 -0.125 0.000 1.003 192 T CA -0.692 61.401 62.100 -0.012 0.000 0.977 192 T CB 0.817 69.652 68.868 -0.055 0.000 0.996 192 T HN 0.760 nan 8.240 nan 0.000 0.448 193 c N 2.470 120.863 118.600 -0.345 0.000 2.498 193 c HA 0.800 5.375 4.570 0.008 0.000 0.316 193 c C -0.697 173.157 174.090 -0.394 0.000 1.209 193 c CA -0.753 55.169 56.329 -0.677 0.000 1.518 193 c CB 0.600 42.349 42.510 -1.270 0.000 2.147 193 c HN 0.944 nan 8.230 nan 0.000 0.483 194 E N 2.659 122.653 120.200 -0.342 0.000 2.165 194 E HA 0.585 4.940 4.350 0.008 0.000 0.266 194 E C -0.503 175.970 176.600 -0.212 0.000 0.889 194 E CA -0.384 55.886 56.400 -0.216 0.000 0.756 194 E CB 2.026 31.639 29.700 -0.145 0.000 1.131 194 E HN 0.957 nan 8.360 nan 0.000 0.411 195 A N 3.050 125.756 122.820 -0.190 0.000 2.260 195 A HA 0.432 4.757 4.320 0.008 0.000 0.308 195 A C -0.195 177.315 177.584 -0.123 0.000 1.254 195 A CA -0.364 51.561 52.037 -0.186 0.000 0.874 195 A CB 0.661 19.527 19.000 -0.224 0.000 1.153 195 A HN 0.478 nan 8.150 nan 0.000 0.527 196 T N 3.332 117.830 114.554 -0.094 0.000 2.779 196 T HA 0.553 4.908 4.350 0.008 0.000 0.280 196 T C -0.648 174.058 174.700 0.010 0.000 0.987 196 T CA -0.073 62.002 62.100 -0.042 0.000 0.966 196 T CB 0.357 69.200 68.868 -0.040 0.000 0.933 196 T HN 0.749 nan 8.240 nan 0.000 0.442 197 H N 1.773 120.779 119.070 -0.106 0.000 3.037 197 H HA 0.233 4.794 4.556 0.007 0.000 0.355 197 H C 0.540 175.836 175.328 -0.054 0.000 1.263 197 H CA -0.714 55.273 56.048 -0.103 0.000 1.129 197 H CB 1.819 31.492 29.762 -0.149 0.000 1.861 197 H HN 0.640 nan 8.280 nan 0.000 0.546 198 K N 0.226 120.319 120.400 -0.512 0.000 2.442 198 K HA -0.067 4.258 4.320 0.008 0.000 0.198 198 K C 0.910 177.442 176.600 -0.112 0.000 1.044 198 K CA 1.801 57.926 56.287 -0.271 0.000 0.948 198 K CB -0.144 32.182 32.500 -0.290 0.000 0.762 198 K HN 0.447 nan 8.250 nan 0.000 0.472 199 T N -2.020 112.535 114.554 0.002 0.000 3.113 199 T HA -0.003 4.351 4.350 0.008 0.000 0.263 199 T C 0.613 175.350 174.700 0.060 0.000 1.143 199 T CA 0.201 62.366 62.100 0.108 0.000 1.090 199 T CB 0.012 69.028 68.868 0.247 0.000 0.922 199 T HN 0.216 nan 8.240 nan 0.000 0.521 200 S N -1.074 114.644 115.700 0.030 0.000 2.565 200 S HA 0.367 4.841 4.470 0.008 0.000 0.274 200 S C 0.731 175.328 174.600 -0.005 0.000 1.144 200 S CA -0.330 57.877 58.200 0.013 0.000 0.849 200 S CB 1.078 64.288 63.200 0.016 0.000 1.103 200 S HN 0.152 nan 8.310 nan 0.000 0.455 201 T N 1.928 116.476 114.554 -0.009 0.000 2.777 201 T HA 0.033 4.387 4.350 0.008 0.000 0.266 201 T C 1.021 175.711 174.700 -0.016 0.000 1.040 201 T CA 1.345 63.436 62.100 -0.014 0.000 1.141 201 T CB -0.489 68.372 68.868 -0.012 0.000 0.868 201 T HN 0.877 nan 8.240 nan 0.000 0.444 202 S N 2.992 118.683 115.700 -0.014 0.000 2.513 202 S HA 0.430 4.904 4.470 0.008 0.000 0.276 202 S C -2.639 171.947 174.600 -0.025 0.000 1.254 202 S CA -1.620 56.568 58.200 -0.020 0.000 1.053 202 S CB 0.796 63.986 63.200 -0.017 0.000 0.958 202 S HN 0.137 nan 8.310 nan 0.000 0.491 203 P HA 0.277 nan 4.420 nan 0.000 0.272 203 P C -0.628 176.638 177.300 -0.056 0.000 1.223 203 P CA -0.455 62.615 63.100 -0.050 0.000 0.784 203 P CB 0.468 32.131 31.700 -0.062 0.000 0.923 204 I N 1.875 122.402 120.570 -0.072 0.000 2.352 204 I HA 0.133 4.308 4.170 0.008 0.000 0.290 204 I C 0.207 176.266 176.117 -0.097 0.000 1.036 204 I CA -0.571 60.684 61.300 -0.076 0.000 1.336 204 I CB 0.934 38.884 38.000 -0.083 0.000 1.407 204 I HN -0.001 nan 8.210 nan 0.000 0.497 205 V N 7.390 127.256 119.914 -0.080 0.000 2.398 205 V HA 0.456 4.580 4.120 0.008 0.000 0.286 205 V C 0.024 176.072 176.094 -0.076 0.000 1.026 205 V CA -0.766 61.481 62.300 -0.088 0.000 0.868 205 V CB 1.513 33.295 31.823 -0.069 0.000 0.982 205 V HN 0.555 nan 8.190 nan 0.000 0.443 206 K N 2.702 123.047 120.400 -0.092 0.000 2.378 206 K HA 0.792 5.117 4.320 0.008 0.000 0.252 206 K C -0.922 175.668 176.600 -0.016 0.000 0.931 206 K CA -0.456 55.799 56.287 -0.054 0.000 0.794 206 K CB 2.387 34.844 32.500 -0.072 0.000 1.181 206 K HN 0.676 nan 8.250 nan 0.000 0.425 207 S N 1.216 116.945 115.700 0.048 0.000 2.618 207 S HA 0.801 5.276 4.470 0.008 0.000 0.277 207 S C -1.407 173.328 174.600 0.225 0.000 1.138 207 S CA -0.819 57.428 58.200 0.080 0.000 0.844 207 S CB 1.267 64.473 63.200 0.010 0.000 1.127 207 S HN 0.537 nan 8.310 nan 0.000 0.474 208 F N -0.452 119.568 119.950 0.117 0.000 2.713 208 F HA 0.683 5.214 4.527 0.008 0.000 0.311 208 F C -1.557 174.347 175.800 0.173 0.000 1.141 208 F CA -0.944 57.129 58.000 0.122 0.000 0.939 208 F CB 1.012 40.084 39.000 0.119 0.000 1.325 208 F HN 0.346 nan 8.300 nan 0.000 0.453 209 N N 1.858 120.736 118.700 0.297 0.000 2.392 209 N HA 0.304 5.049 4.740 0.008 0.000 0.283 209 N C 0.493 176.207 175.510 0.340 0.000 1.003 209 N CA -0.688 52.471 53.050 0.183 0.000 0.892 209 N CB 2.472 41.025 38.487 0.109 0.000 1.193 209 N HN 0.885 nan 8.380 nan 0.000 0.487 210 R N 1.770 122.438 120.500 0.280 0.000 2.139 210 R HA -0.136 4.208 4.340 0.008 0.000 0.243 210 R C 0.349 176.754 176.300 0.175 0.000 1.145 210 R CA 1.429 57.691 56.100 0.271 0.000 0.976 210 R CB 0.012 30.323 30.300 0.019 0.000 0.866 210 R HN 0.538 nan 8.270 nan 0.000 0.449 211 N N 0.948 119.719 118.700 0.119 0.000 2.843 211 N HA 0.020 4.765 4.740 0.008 0.000 0.284 211 N C -1.137 174.428 175.510 0.091 0.000 1.274 211 N CA 0.052 53.151 53.050 0.082 0.000 1.045 211 N CB 0.136 38.651 38.487 0.047 0.000 1.370 211 N HN 0.306 nan 8.380 nan 0.000 0.525 212 E N 0.000 120.273 120.200 0.121 0.000 2.725 212 E HA 0.000 4.355 4.350 0.008 0.000 0.291 212 E CA 0.000 56.461 56.400 0.101 0.000 0.976 212 E CB 0.000 29.772 29.700 0.119 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440