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 1z9g_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.092 176.117 -0.042 0.000 1.063 1 I CA 0.000 61.216 61.300 -0.140 0.000 1.566 1 I CB 0.000 37.730 38.000 -0.450 0.000 1.214 2 T N 4.687 119.216 114.554 -0.041 0.000 2.744 2 T HA 0.810 5.160 4.350 -0.000 0.000 0.291 2 T C 0.287 174.985 174.700 -0.004 0.000 0.957 2 T CA -0.198 61.899 62.100 -0.006 0.000 1.002 2 T CB 1.399 70.263 68.868 -0.006 0.000 0.919 2 T HN 0.863 nan 8.240 nan 0.000 0.468 3 G N 1.339 110.154 108.800 0.025 0.000 2.500 3 G HA2 0.492 4.452 3.960 -0.000 0.000 0.299 3 G HA3 0.492 4.452 3.960 -0.000 0.000 0.299 3 G C -1.079 173.870 174.900 0.082 0.000 1.242 3 G CA -0.578 44.543 45.100 0.036 0.000 0.859 3 G HN 0.593 nan 8.290 nan 0.000 0.481 4 T N 0.700 115.337 114.554 0.139 0.000 2.767 4 T HA 0.549 4.899 4.350 -0.000 0.000 0.288 4 T C 0.412 175.219 174.700 0.179 0.000 0.963 4 T CA -0.063 62.134 62.100 0.162 0.000 1.019 4 T CB 0.288 69.278 68.868 0.203 0.000 0.923 4 T HN 0.539 nan 8.240 nan 0.000 0.468 5 S N 3.863 119.636 115.700 0.123 0.000 2.533 5 S HA 0.466 4.936 4.470 -0.000 0.000 0.282 5 S C 0.632 175.307 174.600 0.125 0.000 1.304 5 S CA -0.526 57.742 58.200 0.113 0.000 1.063 5 S CB 0.522 63.760 63.200 0.063 0.000 0.881 5 S HN 0.967 nan 8.310 nan 0.000 0.493 6 T N -0.968 113.673 114.554 0.146 0.000 2.647 6 T HA 0.700 5.049 4.350 -0.000 0.000 0.295 6 T C -1.034 173.726 174.700 0.101 0.000 1.126 6 T CA -0.787 61.389 62.100 0.126 0.000 1.040 6 T CB 0.856 69.828 68.868 0.172 0.000 1.472 6 T HN 0.274 nan 8.240 nan 0.000 0.500 7 V N 0.652 120.607 119.914 0.069 0.000 2.483 7 V HA 0.763 4.883 4.120 -0.000 0.000 0.297 7 V C 0.681 176.797 176.094 0.036 0.000 1.027 7 V CA -0.321 62.010 62.300 0.051 0.000 0.855 7 V CB 1.248 33.090 31.823 0.033 0.000 0.995 7 V HN 1.325 nan 8.190 nan 0.000 0.424 8 G N 2.245 111.080 108.800 0.059 0.000 2.521 8 G HA2 0.683 4.643 3.960 -0.000 0.000 0.323 8 G HA3 0.683 4.643 3.960 -0.000 0.000 0.323 8 G C -1.167 173.770 174.900 0.061 0.000 1.211 8 G CA -0.659 44.495 45.100 0.091 0.000 0.979 8 G HN 0.713 nan 8.290 nan 0.000 0.490 9 V N -0.547 119.412 119.914 0.075 0.000 2.823 9 V HA 0.980 5.099 4.120 -0.000 0.000 0.312 9 V C 0.251 176.193 176.094 -0.255 0.000 1.072 9 V CA 0.496 62.782 62.300 -0.023 0.000 0.937 9 V CB 1.720 33.594 31.823 0.084 0.000 1.013 9 V HN 1.430 nan 8.190 nan 0.000 0.430 10 G N 4.404 112.914 108.800 -0.483 0.000 2.663 10 G HA2 0.665 4.625 3.960 -0.000 0.000 0.299 10 G HA3 0.665 4.625 3.960 -0.000 0.000 0.299 10 G C -1.797 172.727 174.900 -0.626 0.000 1.372 10 G CA -1.052 43.552 45.100 -0.828 0.000 0.781 10 G HN 0.857 nan 8.290 nan 0.000 0.491 11 R N -0.673 119.558 120.500 -0.448 0.000 2.534 11 R HA 0.625 4.964 4.340 -0.000 0.000 0.301 11 R C 0.514 176.720 176.300 -0.157 0.000 0.961 11 R CA 0.008 56.020 56.100 -0.148 0.000 0.871 11 R CB 1.549 31.917 30.300 0.113 0.000 1.170 11 R HN 0.884 nan 8.270 nan 0.000 0.446 12 G N 0.974 109.674 108.800 -0.166 0.000 2.563 12 G HA2 0.163 4.122 3.960 -0.000 0.000 0.283 12 G HA3 0.163 4.122 3.960 -0.000 0.000 0.283 12 G C 0.737 175.589 174.900 -0.080 0.000 1.309 12 G CA -0.576 44.418 45.100 -0.177 0.000 1.022 12 G HN 0.442 nan 8.290 nan 0.000 0.501 13 V N -0.152 119.721 119.914 -0.068 0.000 2.317 13 V HA -0.164 3.956 4.120 -0.000 0.000 0.251 13 V C 2.661 178.764 176.094 0.015 0.000 1.065 13 V CA 1.410 63.703 62.300 -0.010 0.000 1.049 13 V CB -0.509 31.316 31.823 0.003 0.000 0.651 13 V HN 0.384 nan 8.190 nan 0.000 0.450 14 L N 0.344 121.574 121.223 0.012 0.000 2.599 14 L HA 0.290 4.630 4.340 -0.000 0.000 0.230 14 L C 1.789 178.668 176.870 0.014 0.000 1.141 14 L CA 1.396 56.248 54.840 0.020 0.000 0.877 14 L CB -0.798 41.277 42.059 0.026 0.000 1.009 14 L HN 0.504 nan 8.230 nan 0.000 0.447 15 G N -0.955 107.851 108.800 0.010 0.000 2.176 15 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 15 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 15 G C -0.013 174.898 174.900 0.018 0.000 0.979 15 G CA 0.274 45.389 45.100 0.025 0.000 0.641 15 G HN 0.486 nan 8.290 nan 0.000 0.530 16 D N 0.289 120.679 120.400 -0.017 0.000 2.304 16 D HA 0.425 5.065 4.640 -0.000 0.000 0.250 16 D C 0.223 176.484 176.300 -0.066 0.000 1.107 16 D CA -0.367 53.610 54.000 -0.039 0.000 0.885 16 D CB 1.123 41.882 40.800 -0.068 0.000 1.192 16 D HN 0.414 nan 8.370 nan 0.000 0.436 17 Q N 1.039 120.821 119.800 -0.031 0.000 2.267 17 Q HA 0.288 4.627 4.340 -0.000 0.000 0.255 17 Q C -0.655 175.277 176.000 -0.113 0.000 0.923 17 Q CA -0.538 55.255 55.803 -0.018 0.000 0.925 17 Q CB 0.675 29.469 28.738 0.092 0.000 1.195 17 Q HN 0.525 nan 8.270 nan 0.000 0.417 18 K N 2.143 122.430 120.400 -0.189 0.000 2.533 18 K HA 0.501 4.821 4.320 -0.000 0.000 0.272 18 K C -1.070 175.444 176.600 -0.144 0.000 0.985 18 K CA -1.114 55.029 56.287 -0.240 0.000 0.876 18 K CB 1.070 33.215 32.500 -0.593 0.000 1.452 18 K HN 0.371 nan 8.250 nan 0.000 0.439 19 N N 1.609 120.289 118.700 -0.032 0.000 2.473 19 N HA 0.480 5.220 4.740 -0.000 0.000 0.291 19 N C -0.354 175.189 175.510 0.056 0.000 1.083 19 N CA -0.487 52.571 53.050 0.013 0.000 0.951 19 N CB 1.256 39.770 38.487 0.046 0.000 1.164 19 N HN 0.583 nan 8.380 nan 0.000 0.480 20 I N -1.601 118.973 120.570 0.007 0.000 2.828 20 I HA 0.485 4.655 4.170 -0.000 0.000 0.302 20 I C -0.635 175.499 176.117 0.029 0.000 1.101 20 I CA -1.080 60.238 61.300 0.030 0.000 1.031 20 I CB 1.987 39.959 38.000 -0.046 0.000 1.231 20 I HN 0.159 nan 8.210 nan 0.000 0.427 21 N N 2.703 121.431 118.700 0.046 0.000 2.411 21 N HA 0.401 5.140 4.740 -0.000 0.000 0.259 21 N C -0.282 175.308 175.510 0.133 0.000 1.103 21 N CA -0.074 53.008 53.050 0.053 0.000 0.954 21 N CB 1.170 39.643 38.487 -0.023 0.000 1.085 21 N HN 0.789 nan 8.380 nan 0.000 0.485 22 T N -1.177 113.449 114.554 0.121 0.000 2.883 22 T HA 0.599 4.949 4.350 -0.000 0.000 0.284 22 T C -0.296 174.535 174.700 0.219 0.000 1.041 22 T CA -0.765 61.437 62.100 0.170 0.000 1.007 22 T CB 1.736 70.753 68.868 0.248 0.000 1.220 22 T HN 0.144 nan 8.240 nan 0.000 0.552 23 T N 1.360 116.094 114.554 0.300 0.000 2.881 23 T HA 0.468 4.818 4.350 -0.000 0.000 0.290 23 T C -1.962 172.985 174.700 0.411 0.000 1.000 23 T CA -0.469 61.809 62.100 0.297 0.000 0.978 23 T CB 0.957 69.950 68.868 0.207 0.000 0.997 23 T HN 0.644 nan 8.240 nan 0.000 0.443 24 Y N 2.215 122.611 120.300 0.160 0.000 2.331 24 Y HA 0.612 5.162 4.550 -0.000 0.000 0.338 24 Y C -0.059 175.848 175.900 0.013 0.000 0.976 24 Y CA -0.645 57.454 58.100 -0.002 0.000 1.137 24 Y CB 1.309 39.710 38.460 -0.097 0.000 1.172 24 Y HN 0.585 nan 8.280 nan 0.000 0.478 25 S N 5.094 120.504 115.700 -0.483 0.000 2.479 25 S HA 0.291 4.760 4.470 -0.000 0.000 0.169 25 S C 0.223 174.613 174.600 -0.349 0.000 1.181 25 S CA 0.367 58.324 58.200 -0.404 0.000 1.169 25 S CB -0.113 63.048 63.200 -0.065 0.000 1.384 25 S HN 1.185 nan 8.310 nan 0.000 0.412 26 T N 2.293 116.394 114.554 -0.757 0.000 12.788 26 T HA -0.273 4.077 4.350 -0.000 0.000 0.415 26 T C -0.036 174.344 174.700 -0.534 0.000 1.469 26 T CA 1.793 63.586 62.100 -0.512 0.000 2.411 26 T CB -1.837 66.861 68.868 -0.285 0.000 2.796 26 T HN 0.649 nan 8.240 nan 0.000 0.707 27 Y N -0.387 119.727 120.300 -0.310 0.000 2.568 27 Y HA 0.658 5.208 4.550 -0.001 0.000 0.327 27 Y C -0.084 175.576 175.900 -0.400 0.000 1.163 27 Y CA -1.000 56.904 58.100 -0.327 0.000 1.219 27 Y CB 0.991 39.142 38.460 -0.515 0.000 1.308 27 Y HN 0.283 nan 8.280 nan 0.000 0.503 28 Y N 0.817 121.206 120.300 0.149 0.000 2.341 28 Y HA 0.310 4.859 4.550 -0.001 0.000 0.340 28 Y C -0.962 174.972 175.900 0.057 0.000 0.997 28 Y CA -0.621 57.612 58.100 0.222 0.000 1.149 28 Y CB 0.331 38.945 38.460 0.257 0.000 1.171 28 Y HN 0.375 nan 8.280 nan 0.000 0.494 29 Y N 2.123 122.642 120.300 0.364 0.000 2.496 29 Y HA 0.396 4.946 4.550 -0.001 0.000 0.331 29 Y C 0.015 175.989 175.900 0.124 0.000 1.140 29 Y CA -1.173 57.080 58.100 0.255 0.000 1.166 29 Y CB 1.052 39.599 38.460 0.145 0.000 1.249 29 Y HN 0.377 nan 8.280 nan 0.000 0.479 30 L N 3.055 124.361 121.223 0.138 0.000 2.384 30 L HA 0.214 4.553 4.340 -0.000 0.000 0.258 30 L C -0.366 176.348 176.870 -0.260 0.000 1.266 30 L CA 0.246 54.844 54.840 -0.404 0.000 1.162 30 L CB -0.393 41.248 42.059 -0.696 0.000 1.375 30 L HN 0.553 nan 8.230 nan 0.000 0.420 31 Q N 1.772 121.535 119.800 -0.061 0.000 2.275 31 Q HA 0.198 4.538 4.340 -0.000 0.000 0.266 31 Q C -1.523 174.430 176.000 -0.078 0.000 1.002 31 Q CA -0.701 55.020 55.803 -0.137 0.000 0.761 31 Q CB 2.351 31.033 28.738 -0.093 0.000 1.255 31 Q HN 0.260 nan 8.270 nan 0.000 0.446 32 D N 3.066 123.376 120.400 -0.151 0.000 2.373 32 D HA 0.216 4.856 4.640 -0.000 0.000 0.227 32 D C -0.268 175.885 176.300 -0.245 0.000 1.091 32 D CA -0.225 53.687 54.000 -0.148 0.000 0.840 32 D CB 0.924 41.574 40.800 -0.250 0.000 1.060 32 D HN 0.669 nan 8.370 nan 0.000 0.502 33 N N 1.105 119.717 118.700 -0.147 0.000 2.398 33 N HA -0.050 4.690 4.740 -0.000 0.000 0.188 33 N C 1.401 176.837 175.510 -0.124 0.000 1.122 33 N CA 0.444 53.416 53.050 -0.131 0.000 0.866 33 N CB 0.468 38.922 38.487 -0.056 0.000 0.970 33 N HN 0.463 nan 8.380 nan 0.000 0.462 34 T N -1.749 112.721 114.554 -0.141 0.000 3.085 34 T HA 0.111 4.461 4.350 -0.000 0.000 0.263 34 T C 0.616 175.196 174.700 -0.200 0.000 1.127 34 T CA 0.220 62.241 62.100 -0.131 0.000 1.103 34 T CB 0.101 68.909 68.868 -0.099 0.000 0.921 34 T HN 0.013 nan 8.240 nan 0.000 0.510 35 R N 0.724 121.023 120.500 -0.334 0.000 2.483 35 R HA 0.559 4.899 4.340 -0.000 0.000 0.303 35 R C 1.011 176.957 176.300 -0.591 0.000 0.987 35 R CA -0.288 55.427 56.100 -0.642 0.000 0.881 35 R CB 1.524 31.172 30.300 -1.086 0.000 1.177 35 R HN 0.311 nan 8.270 nan 0.000 0.451 36 G N 2.663 111.265 108.800 -0.330 0.000 2.594 36 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.297 36 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.297 36 G C 0.051 174.904 174.900 -0.078 0.000 1.273 36 G CA 0.427 45.472 45.100 -0.091 0.000 0.974 36 G HN 0.660 nan 8.290 nan 0.000 0.552 37 D N 2.867 123.257 120.400 -0.017 0.000 2.332 37 D HA 0.441 5.080 4.640 -0.000 0.000 0.244 37 D C 1.299 177.668 176.300 0.114 0.000 1.136 37 D CA 1.996 56.026 54.000 0.050 0.000 0.884 37 D CB -0.519 40.332 40.800 0.085 0.000 0.906 37 D HN 1.681 nan 8.370 nan 0.000 0.520 38 G N 0.182 108.945 108.800 -0.061 0.000 2.629 38 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.686 38 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.686 38 G C -0.801 173.909 174.900 -0.317 0.000 1.232 38 G CA -0.959 43.966 45.100 -0.292 0.000 0.803 38 G HN 0.152 nan 8.290 nan 0.000 0.638 39 I N 0.369 120.639 120.570 -0.499 0.000 2.406 39 I HA 0.585 4.755 4.170 -0.000 0.000 0.290 39 I C -0.636 175.275 176.117 -0.344 0.000 0.999 39 I CA -0.625 60.531 61.300 -0.240 0.000 1.124 39 I CB 1.550 39.390 38.000 -0.266 0.000 1.289 39 I HN 0.340 nan 8.210 nan 0.000 0.441 40 F N 3.227 123.281 119.950 0.172 0.000 2.507 40 F HA 0.444 4.970 4.527 -0.000 0.000 0.328 40 F C 0.192 176.056 175.800 0.105 0.000 1.136 40 F CA -0.641 57.417 58.000 0.095 0.000 0.930 40 F CB 2.174 41.207 39.000 0.055 0.000 1.166 40 F HN 0.217 nan 8.300 nan 0.000 0.436 41 T N 2.886 117.512 114.554 0.120 0.000 2.779 41 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 41 T C -1.082 173.676 174.700 0.097 0.000 0.987 41 T CA -0.606 61.587 62.100 0.155 0.000 0.966 41 T CB 0.575 69.472 68.868 0.049 0.000 0.933 41 T HN 0.290 nan 8.240 nan 0.000 0.442 42 Y N 0.832 121.311 120.300 0.299 0.000 2.509 42 Y HA 0.438 4.987 4.550 -0.001 0.000 0.341 42 Y C 0.349 176.488 175.900 0.400 0.000 1.038 42 Y CA -1.255 57.039 58.100 0.324 0.000 1.089 42 Y CB 1.206 39.790 38.460 0.207 0.000 1.241 42 Y HN 0.458 nan 8.280 nan 0.000 0.468 43 D N 1.384 122.097 120.400 0.521 0.000 2.380 43 D HA 0.328 4.968 4.640 -0.000 0.000 0.230 43 D C 0.266 176.710 176.300 0.240 0.000 1.154 43 D CA 0.023 54.232 54.000 0.349 0.000 0.859 43 D CB 1.443 42.196 40.800 -0.079 0.000 1.045 43 D HN 0.695 nan 8.370 nan 0.000 0.495 44 A N 4.047 127.019 122.820 0.253 0.000 2.251 44 A HA 0.040 4.359 4.320 -0.000 0.000 0.209 44 A C 0.934 178.574 177.584 0.094 0.000 1.187 44 A CA 0.034 52.179 52.037 0.180 0.000 0.823 44 A CB -0.343 18.800 19.000 0.240 0.000 0.846 44 A HN 0.737 nan 8.150 nan 0.000 0.486 45 K N -1.915 118.506 120.400 0.035 0.000 3.077 45 K HA -0.292 4.028 4.320 -0.000 0.000 0.264 45 K C -0.493 176.035 176.600 -0.119 0.000 1.008 45 K CA 0.881 57.081 56.287 -0.145 0.000 0.740 45 K CB -2.611 29.840 32.500 -0.082 0.000 1.273 45 K HN 0.738 nan 8.250 nan 0.000 0.477 46 Y N -3.091 117.285 120.300 0.126 0.000 4.668 46 Y HA -0.366 4.184 4.550 -0.001 0.000 0.234 46 Y C 0.906 176.780 175.900 -0.043 0.000 1.056 46 Y CA 0.505 58.638 58.100 0.055 0.000 2.025 46 Y CB -1.152 37.342 38.460 0.056 0.000 1.613 46 Y HN 0.309 nan 8.280 nan 0.000 0.653 47 R N 0.195 120.727 120.500 0.053 0.000 2.810 47 R HA 0.531 4.870 4.340 -0.000 0.000 0.245 47 R C 1.227 177.394 176.300 -0.221 0.000 1.168 47 R CA 0.198 56.269 56.100 -0.049 0.000 1.096 47 R CB 0.457 30.749 30.300 -0.013 0.000 1.259 47 R HN 0.161 nan 8.270 nan 0.000 0.518 48 T N -3.804 110.623 114.554 -0.213 0.000 3.044 48 T HA 0.117 4.466 4.350 -0.000 0.000 0.260 48 T C 0.507 175.221 174.700 0.023 0.000 1.019 48 T CA -0.171 61.774 62.100 -0.258 0.000 0.921 48 T CB 0.211 68.934 68.868 -0.240 0.000 1.053 48 T HN 0.256 nan 8.240 nan 0.000 0.533 49 T N 2.843 117.401 114.554 0.006 0.000 2.832 49 T HA 0.605 4.955 4.350 -0.000 0.000 0.296 49 T C -0.502 174.219 174.700 0.036 0.000 0.968 49 T CA -0.253 61.859 62.100 0.020 0.000 1.107 49 T CB 0.289 69.156 68.868 -0.001 0.000 0.916 49 T HN 0.295 nan 8.240 nan 0.000 0.517 50 L N 5.951 127.180 121.223 0.009 0.000 2.354 50 L HA 0.455 4.795 4.340 -0.000 0.000 0.269 50 L C -0.975 175.820 176.870 -0.125 0.000 1.005 50 L CA -1.848 52.964 54.840 -0.047 0.000 0.819 50 L CB 2.047 44.065 42.059 -0.068 0.000 1.311 50 L HN 0.497 nan 8.230 nan 0.000 0.423 51 P HA 0.179 nan 4.420 nan 0.000 0.240 51 P C 0.536 177.743 177.300 -0.154 0.000 1.190 51 P CA 0.621 63.514 63.100 -0.345 0.000 0.781 51 P CB 0.835 31.935 31.700 -1.001 0.000 0.931 52 G N -0.131 108.639 108.800 -0.050 0.000 2.451 52 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.208 52 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.208 52 G C -0.884 174.127 174.900 0.184 0.000 1.248 52 G CA -0.379 44.769 45.100 0.080 0.000 0.989 52 G HN 0.221 nan 8.290 nan 0.000 0.559 53 S N -0.222 115.619 115.700 0.235 0.000 2.489 53 S HA 0.603 5.073 4.470 -0.000 0.000 0.291 53 S C 0.232 175.041 174.600 0.348 0.000 1.151 53 S CA -0.378 57.964 58.200 0.236 0.000 1.082 53 S CB 1.586 64.826 63.200 0.066 0.000 1.019 53 S HN 1.168 nan 8.310 nan 0.000 0.492 54 L N 4.266 125.639 121.223 0.250 0.000 2.525 54 L HA 0.088 4.428 4.340 -0.000 0.000 0.278 54 L C -0.082 176.896 176.870 0.181 0.000 1.218 54 L CA 0.229 55.035 54.840 -0.056 0.000 0.878 54 L CB 0.137 42.139 42.059 -0.094 0.000 1.127 54 L HN 0.721 nan 8.230 nan 0.000 0.492 55 W N 6.819 128.127 121.300 0.014 0.000 2.308 55 W HA 0.452 5.112 4.660 0.000 0.000 0.324 55 W C -0.613 175.958 176.519 0.087 0.000 1.387 55 W CA -0.295 57.094 57.345 0.072 0.000 1.250 55 W CB 0.654 30.130 29.460 0.026 0.000 1.257 55 W HN 0.739 nan 8.180 nan 0.000 0.554 56 A N 5.084 127.863 122.820 -0.069 0.000 2.355 56 A HA 0.508 4.828 4.320 -0.000 0.000 0.317 56 A C -1.587 175.920 177.584 -0.128 0.000 1.094 56 A CA -0.576 51.292 52.037 -0.282 0.000 0.764 56 A CB 1.753 20.322 19.000 -0.717 0.000 1.230 56 A HN 0.595 nan 8.150 nan 0.000 0.448 57 D N 0.746 121.196 120.400 0.084 0.000 2.819 57 D HA 0.607 5.247 4.640 -0.000 0.000 0.232 57 D C 0.679 177.154 176.300 0.292 0.000 1.160 57 D CA 0.194 54.277 54.000 0.138 0.000 0.858 57 D CB 2.010 42.805 40.800 -0.009 0.000 1.610 57 D HN 0.493 nan 8.370 nan 0.000 0.481 58 A N 2.444 125.427 122.820 0.271 0.000 1.970 58 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 58 A C 1.196 178.959 177.584 0.298 0.000 1.170 58 A CA 1.528 53.749 52.037 0.307 0.000 0.645 58 A CB -0.131 18.982 19.000 0.189 0.000 0.816 58 A HN 0.675 nan 8.150 nan 0.000 0.447 59 D N -3.572 116.887 120.400 0.099 0.000 2.469 59 D HA 0.074 4.714 4.640 -0.000 0.000 0.215 59 D C 0.348 176.399 176.300 -0.416 0.000 1.154 59 D CA 0.085 54.056 54.000 -0.047 0.000 0.832 59 D CB -0.571 40.198 40.800 -0.052 0.000 1.008 59 D HN 0.110 nan 8.370 nan 0.000 0.506 60 N N 0.174 118.521 118.700 -0.590 0.000 2.800 60 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 60 N C -1.106 174.154 175.510 -0.417 0.000 1.078 60 N CA 0.774 53.437 53.050 -0.644 0.000 0.804 60 N CB -0.952 36.903 38.487 -1.055 0.000 1.135 60 N HN 0.528 nan 8.380 nan 0.000 0.565 61 Q N -0.340 119.153 119.800 -0.512 0.000 2.333 61 Q HA 0.358 4.698 4.340 -0.000 0.000 0.268 61 Q C -0.600 175.111 176.000 -0.481 0.000 1.007 61 Q CA -0.330 55.350 55.803 -0.205 0.000 0.810 61 Q CB 0.691 29.479 28.738 0.082 0.000 1.264 61 Q HN 0.258 nan 8.270 nan 0.000 0.452 62 F N 1.977 121.740 119.950 -0.313 0.000 2.532 62 F HA 0.313 4.840 4.527 -0.001 0.000 0.313 62 F C 0.136 175.689 175.800 -0.411 0.000 1.301 62 F CA -0.376 57.466 58.000 -0.263 0.000 1.154 62 F CB 0.210 39.034 39.000 -0.292 0.000 1.335 62 F HN 0.531 nan 8.300 nan 0.000 0.542 63 F N 0.648 120.666 119.950 0.114 0.000 2.664 63 F HA 0.401 4.927 4.527 -0.001 0.000 0.303 63 F C 1.396 177.253 175.800 0.095 0.000 1.092 63 F CA -0.422 57.627 58.000 0.082 0.000 1.305 63 F CB -0.080 38.944 39.000 0.040 0.000 1.054 63 F HN 0.204 nan 8.300 nan 0.000 0.565 64 A N 0.217 123.194 122.820 0.263 0.000 2.322 64 A HA 0.376 4.696 4.320 -0.000 0.000 0.269 64 A C 1.512 179.245 177.584 0.248 0.000 1.094 64 A CA 0.228 52.410 52.037 0.242 0.000 0.807 64 A CB 0.340 19.494 19.000 0.258 0.000 1.047 64 A HN 0.311 nan 8.150 nan 0.000 0.487 65 S N 0.654 116.494 115.700 0.233 0.000 2.399 65 S HA -0.254 4.216 4.470 -0.000 0.000 0.231 65 S C 1.654 176.439 174.600 0.308 0.000 1.022 65 S CA 1.789 60.127 58.200 0.229 0.000 0.983 65 S CB -0.799 62.514 63.200 0.188 0.000 0.803 65 S HN 0.802 nan 8.310 nan 0.000 0.480 66 Y N 2.727 123.174 120.300 0.245 0.000 2.333 66 Y HA -0.119 4.431 4.550 -0.000 0.000 0.290 66 Y C 1.537 177.759 175.900 0.537 0.000 1.144 66 Y CA 1.630 59.944 58.100 0.355 0.000 1.228 66 Y CB -0.239 38.359 38.460 0.230 0.000 0.985 66 Y HN 0.231 nan 8.280 nan 0.000 0.542 67 D N 0.009 120.679 120.400 0.450 0.000 2.149 67 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 67 D C 2.323 178.566 176.300 -0.095 0.000 0.972 67 D CA 1.103 55.250 54.000 0.245 0.000 0.835 67 D CB -0.653 40.327 40.800 0.300 0.000 0.966 67 D HN 0.450 nan 8.370 nan 0.000 0.476 68 A N 2.015 124.821 122.820 -0.024 0.000 1.894 68 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 68 A C -0.190 177.268 177.584 -0.211 0.000 1.237 68 A CA 2.210 54.186 52.037 -0.101 0.000 0.660 68 A CB -1.789 17.202 19.000 -0.015 0.000 0.835 68 A HN 0.229 nan 8.150 nan 0.000 0.461 69 P HA -0.027 nan 4.420 nan 0.000 0.218 69 P C 1.558 178.611 177.300 -0.410 0.000 1.149 69 P CA 1.780 64.693 63.100 -0.312 0.000 0.817 69 P CB -0.144 31.326 31.700 -0.384 0.000 0.785 70 A N -0.553 121.928 122.820 -0.566 0.000 1.897 70 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 70 A C 2.311 179.545 177.584 -0.583 0.000 1.181 70 A CA 1.287 52.900 52.037 -0.705 0.000 0.620 70 A CB -1.603 16.479 19.000 -1.531 0.000 0.821 70 A HN -0.007 nan 8.150 nan 0.000 0.443 71 V N 0.904 120.471 119.914 -0.578 0.000 2.282 71 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 71 V C 2.191 178.056 176.094 -0.382 0.000 1.057 71 V CA 2.502 64.507 62.300 -0.490 0.000 1.032 71 V CB -0.757 30.802 31.823 -0.439 0.000 0.645 71 V HN 0.510 nan 8.190 nan 0.000 0.447 72 D N 0.005 120.167 120.400 -0.397 0.000 2.123 72 D HA -0.050 4.590 4.640 -0.000 0.000 0.200 72 D C 2.222 178.328 176.300 -0.323 0.000 0.976 72 D CA 1.529 55.249 54.000 -0.466 0.000 0.831 72 D CB -0.361 40.245 40.800 -0.322 0.000 0.974 72 D HN 0.431 nan 8.370 nan 0.000 0.469 73 A N 0.354 122.999 122.820 -0.291 0.000 1.933 73 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 73 A C 2.033 179.585 177.584 -0.053 0.000 1.175 73 A CA 1.754 53.644 52.037 -0.244 0.000 0.628 73 A CB -0.749 18.068 19.000 -0.306 0.000 0.814 73 A HN 0.249 nan 8.150 nan 0.000 0.444 74 H N -2.196 116.758 119.070 -0.194 0.000 2.276 74 H HA -0.154 4.402 4.556 -0.000 0.000 0.301 74 H C 1.879 177.144 175.328 -0.105 0.000 1.073 74 H CA 2.223 58.174 56.048 -0.162 0.000 1.311 74 H CB -0.539 29.057 29.762 -0.278 0.000 1.379 74 H HN 0.535 nan 8.280 nan 0.000 0.494 75 Y N -0.140 119.974 120.300 -0.309 0.000 2.181 75 Y HA -0.268 4.281 4.550 -0.001 0.000 0.288 75 Y C 1.971 177.755 175.900 -0.193 0.000 1.146 75 Y CA 1.819 59.724 58.100 -0.325 0.000 1.164 75 Y CB -0.494 37.693 38.460 -0.456 0.000 0.982 75 Y HN 0.323 nan 8.280 nan 0.000 0.515 76 Y N -0.994 119.393 120.300 0.145 0.000 2.293 76 Y HA -0.194 4.356 4.550 -0.000 0.000 0.291 76 Y C 2.567 178.478 175.900 0.018 0.000 1.137 76 Y CA 0.292 58.441 58.100 0.082 0.000 1.202 76 Y CB -0.416 38.090 38.460 0.077 0.000 0.990 76 Y HN 0.224 nan 8.280 nan 0.000 0.537 77 A N 0.426 123.324 122.820 0.131 0.000 2.015 77 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 77 A C 2.437 180.062 177.584 0.068 0.000 1.163 77 A CA 1.446 53.557 52.037 0.125 0.000 0.646 77 A CB -1.315 17.757 19.000 0.120 0.000 0.806 77 A HN 0.472 nan 8.150 nan 0.000 0.448 78 G N -0.106 108.637 108.800 -0.094 0.000 2.453 78 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.215 78 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.215 78 G C 1.517 176.414 174.900 -0.005 0.000 1.201 78 G CA 1.375 46.387 45.100 -0.147 0.000 0.784 78 G HN 0.308 nan 8.290 nan 0.000 0.545 79 V N 1.163 121.046 119.914 -0.053 0.000 2.324 79 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 79 V C 3.166 179.374 176.094 0.190 0.000 1.060 79 V CA 2.471 64.831 62.300 0.100 0.000 1.042 79 V CB -1.145 30.772 31.823 0.156 0.000 0.650 79 V HN 0.422 nan 8.190 nan 0.000 0.450 80 T N -1.016 113.651 114.554 0.189 0.000 2.746 80 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 80 T C 1.727 176.602 174.700 0.292 0.000 1.039 80 T CA 2.035 64.270 62.100 0.225 0.000 1.142 80 T CB -0.406 68.607 68.868 0.242 0.000 0.866 80 T HN 0.625 nan 8.240 nan 0.000 0.444 81 Y N 2.335 122.722 120.300 0.145 0.000 2.181 81 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 81 Y C 1.958 177.904 175.900 0.077 0.000 1.146 81 Y CA 1.568 59.737 58.100 0.115 0.000 1.164 81 Y CB -0.333 38.146 38.460 0.031 0.000 0.982 81 Y HN 0.109 nan 8.280 nan 0.000 0.515 82 D N -0.781 119.742 120.400 0.205 0.000 2.144 82 D HA -0.223 4.417 4.640 -0.000 0.000 0.200 82 D C 1.883 178.106 176.300 -0.128 0.000 0.978 82 D CA 1.651 55.708 54.000 0.096 0.000 0.833 82 D CB -0.826 40.101 40.800 0.212 0.000 0.961 82 D HN 0.575 nan 8.370 nan 0.000 0.470 83 Y N 0.252 120.316 120.300 -0.393 0.000 2.114 83 Y HA -0.315 4.235 4.550 -0.000 0.000 0.284 83 Y C 2.078 177.636 175.900 -0.571 0.000 1.143 83 Y CA 1.609 59.172 58.100 -0.895 0.000 1.135 83 Y CB -0.598 37.328 38.460 -0.889 0.000 0.980 83 Y HN -0.049 nan 8.280 nan 0.000 0.499 84 Y N 0.819 120.901 120.300 -0.362 0.000 2.274 84 Y HA -0.221 4.329 4.550 -0.000 0.000 0.290 84 Y C 2.691 178.307 175.900 -0.472 0.000 1.145 84 Y CA 1.957 59.811 58.100 -0.410 0.000 1.203 84 Y CB -0.286 38.026 38.460 -0.246 0.000 0.984 84 Y HN 0.123 nan 8.280 nan 0.000 0.533 85 K N 0.219 120.409 120.400 -0.350 0.000 1.991 85 K HA -0.157 4.162 4.320 -0.000 0.000 0.207 85 K C 1.642 178.067 176.600 -0.292 0.000 1.045 85 K CA 1.463 57.547 56.287 -0.338 0.000 0.937 85 K CB -0.142 32.127 32.500 -0.386 0.000 0.720 85 K HN 0.258 nan 8.250 nan 0.000 0.438 86 N N 0.540 119.065 118.700 -0.292 0.000 2.120 86 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 86 N C 1.836 177.137 175.510 -0.348 0.000 1.024 86 N CA 1.212 54.120 53.050 -0.237 0.000 0.852 86 N CB -0.216 38.214 38.487 -0.094 0.000 1.003 86 N HN 0.043 nan 8.380 nan 0.000 0.424 87 V N 0.047 119.589 119.914 -0.621 0.000 2.575 87 V HA -0.022 4.098 4.120 -0.000 0.000 0.242 87 V C 1.159 176.667 176.094 -0.977 0.000 1.045 87 V CA 1.069 62.863 62.300 -0.843 0.000 1.065 87 V CB -0.242 30.850 31.823 -1.218 0.000 0.717 87 V HN 0.382 nan 8.190 nan 0.000 0.467 88 H N -0.817 117.882 119.070 -0.619 0.000 2.784 88 H HA 0.300 4.856 4.556 -0.000 0.000 0.273 88 H C 0.359 175.431 175.328 -0.428 0.000 1.112 88 H CA -0.167 55.493 56.048 -0.646 0.000 1.162 88 H CB 0.297 29.295 29.762 -1.273 0.000 1.586 88 H HN 0.338 nan 8.280 nan 0.000 0.548 89 N N 1.549 120.088 118.700 -0.268 0.000 2.740 89 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 89 N C -0.057 175.381 175.510 -0.119 0.000 1.062 89 N CA 0.456 53.403 53.050 -0.171 0.000 0.704 89 N CB -0.587 37.824 38.487 -0.127 0.000 0.968 89 N HN 0.459 nan 8.380 nan 0.000 0.547 90 R N 0.776 121.199 120.500 -0.129 0.000 2.387 90 R HA 0.436 4.776 4.340 -0.000 0.000 0.314 90 R C -0.242 175.938 176.300 -0.200 0.000 0.958 90 R CA -0.542 55.505 56.100 -0.088 0.000 0.846 90 R CB 0.798 31.106 30.300 0.013 0.000 1.147 90 R HN 0.098 nan 8.270 nan 0.000 0.447 91 L N 4.028 125.142 121.223 -0.182 0.000 2.259 91 L HA 0.234 4.574 4.340 -0.000 0.000 0.288 91 L C 0.496 177.248 176.870 -0.196 0.000 1.051 91 L CA 0.038 54.756 54.840 -0.204 0.000 0.824 91 L CB 1.179 43.190 42.059 -0.081 0.000 1.206 91 L HN 0.936 nan 8.230 nan 0.000 0.429 92 S N 1.923 117.471 115.700 -0.253 0.000 3.538 92 S HA -0.308 4.162 4.470 -0.000 0.000 0.640 92 S C 0.908 175.321 174.600 -0.311 0.000 2.388 92 S CA 1.172 59.287 58.200 -0.142 0.000 2.560 92 S CB -0.332 62.793 63.200 -0.125 0.000 0.328 92 S HN 0.735 nan 8.310 nan 0.000 1.791 93 Y N 1.132 121.289 120.300 -0.237 0.000 2.352 93 Y HA 0.097 4.647 4.550 -0.000 0.000 0.292 93 Y C 1.849 177.491 175.900 -0.431 0.000 1.136 93 Y CA 1.597 59.478 58.100 -0.363 0.000 1.227 93 Y CB -0.591 37.659 38.460 -0.350 0.000 0.991 93 Y HN 0.643 nan 8.280 nan 0.000 0.545 94 D N -0.624 119.294 120.400 -0.802 0.000 2.349 94 D HA 0.134 4.774 4.640 -0.000 0.000 0.214 94 D C 1.799 177.877 176.300 -0.369 0.000 1.063 94 D CA 0.566 54.115 54.000 -0.751 0.000 0.847 94 D CB -0.129 40.029 40.800 -1.069 0.000 0.933 94 D HN 0.533 nan 8.370 nan 0.000 0.513 95 G N 0.808 109.422 108.800 -0.309 0.000 2.159 95 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.256 95 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.256 95 G C 0.527 175.333 174.900 -0.158 0.000 0.977 95 G CA 0.206 45.195 45.100 -0.186 0.000 0.652 95 G HN 0.441 nan 8.290 nan 0.000 0.531 96 N N 0.492 119.069 118.700 -0.205 0.000 2.377 96 N HA 0.133 4.873 4.740 -0.000 0.000 0.259 96 N C 0.716 176.150 175.510 -0.127 0.000 1.332 96 N CA 0.268 53.236 53.050 -0.138 0.000 0.877 96 N CB -0.172 38.243 38.487 -0.120 0.000 1.299 96 N HN 0.532 nan 8.380 nan 0.000 0.501 97 N N 0.079 118.703 118.700 -0.127 0.000 2.741 97 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 97 N C -0.168 175.276 175.510 -0.110 0.000 1.115 97 N CA 0.369 53.389 53.050 -0.051 0.000 0.724 97 N CB -0.625 37.870 38.487 0.014 0.000 1.090 97 N HN 0.317 nan 8.380 nan 0.000 0.558 98 A N 0.390 123.036 122.820 -0.291 0.000 2.561 98 A HA 0.447 4.767 4.320 -0.000 0.000 0.234 98 A C 1.023 178.550 177.584 -0.095 0.000 1.055 98 A CA 0.614 52.482 52.037 -0.282 0.000 0.756 98 A CB 0.257 18.858 19.000 -0.664 0.000 0.986 98 A HN 0.522 nan 8.150 nan 0.000 0.505 99 A N 2.211 125.094 122.820 0.106 0.000 2.498 99 A HA 0.476 4.796 4.320 -0.000 0.000 0.239 99 A C 0.111 177.939 177.584 0.407 0.000 1.068 99 A CA 0.059 52.271 52.037 0.292 0.000 0.766 99 A CB -0.170 19.049 19.000 0.365 0.000 1.003 99 A HN 0.743 nan 8.150 nan 0.000 0.497 100 I N 2.184 123.015 120.570 0.435 0.000 2.339 100 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 100 I C 0.433 176.846 176.117 0.493 0.000 0.994 100 I CA -0.071 61.521 61.300 0.486 0.000 1.191 100 I CB 1.368 39.590 38.000 0.371 0.000 1.343 100 I HN 0.694 nan 8.210 nan 0.000 0.458 101 R N 3.660 124.436 120.500 0.461 0.000 2.670 101 R HA 0.717 5.057 4.340 -0.000 0.000 0.289 101 R C -1.168 175.353 176.300 0.368 0.000 0.965 101 R CA -0.532 55.850 56.100 0.471 0.000 0.899 101 R CB 2.366 32.878 30.300 0.353 0.000 1.173 101 R HN 0.551 nan 8.270 nan 0.000 0.456 102 S N 0.254 116.208 115.700 0.423 0.000 2.549 102 S HA 0.512 4.982 4.470 -0.000 0.000 0.280 102 S C -1.198 173.625 174.600 0.372 0.000 1.109 102 S CA -0.843 57.562 58.200 0.342 0.000 0.905 102 S CB 2.186 65.633 63.200 0.412 0.000 1.081 102 S HN 0.482 nan 8.310 nan 0.000 0.477 103 S N 1.650 117.483 115.700 0.222 0.000 2.473 103 S HA 0.716 5.186 4.470 -0.000 0.000 0.307 103 S C -0.037 174.715 174.600 0.253 0.000 1.094 103 S CA -0.788 57.555 58.200 0.239 0.000 1.070 103 S CB 1.379 64.644 63.200 0.108 0.000 1.019 103 S HN 0.710 nan 8.310 nan 0.000 0.480 104 V N 0.061 120.137 119.914 0.269 0.000 3.096 104 V HA 0.656 4.775 4.120 -0.000 0.000 0.319 104 V C 0.110 176.322 176.094 0.198 0.000 1.103 104 V CA -0.733 61.663 62.300 0.161 0.000 1.016 104 V CB 0.653 32.431 31.823 -0.076 0.000 1.090 104 V HN 1.000 nan 8.190 nan 0.000 0.449 105 H N -1.195 118.009 119.070 0.223 0.000 2.839 105 H HA -0.211 4.345 4.556 -0.000 0.000 0.298 105 H C -0.540 174.956 175.328 0.281 0.000 1.224 105 H CA 1.217 57.391 56.048 0.210 0.000 1.144 105 H CB -1.694 28.044 29.762 -0.040 0.000 1.372 105 H HN 0.946 nan 8.280 nan 0.000 0.408 106 Y N 1.149 121.594 120.300 0.242 0.000 2.359 106 Y HA 0.343 4.894 4.550 0.000 0.000 0.334 106 Y C 1.139 177.136 175.900 0.162 0.000 1.058 106 Y CA 1.109 59.295 58.100 0.144 0.000 1.244 106 Y CB 0.729 39.209 38.460 0.034 0.000 1.187 106 Y HN 0.504 nan 8.280 nan 0.000 0.510 107 S N 3.617 119.030 115.700 -0.480 0.000 3.251 107 S HA -0.267 4.202 4.470 -0.000 0.000 0.633 107 S C -1.002 173.644 174.600 0.076 0.000 2.788 107 S CA 0.976 58.999 58.200 -0.296 0.000 3.086 107 S CB -0.706 62.187 63.200 -0.512 0.000 0.327 107 S HN 0.881 nan 8.310 nan 0.000 1.718 108 Q N 0.345 120.183 119.800 0.064 0.000 2.321 108 Q HA 0.517 4.857 4.340 -0.000 0.000 0.270 108 Q C 0.529 176.606 176.000 0.128 0.000 1.032 108 Q CA -0.163 55.672 55.803 0.052 0.000 0.784 108 Q CB 1.564 30.277 28.738 -0.042 0.000 1.264 108 Q HN 1.753 nan 8.270 nan 0.000 0.448 109 G N 2.088 110.972 108.800 0.140 0.000 2.390 109 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.299 109 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.299 109 G C -0.597 174.440 174.900 0.229 0.000 1.002 109 G CA 0.390 45.586 45.100 0.160 0.000 0.979 109 G HN 0.608 nan 8.290 nan 0.000 0.513 110 Y N 0.882 121.276 120.300 0.158 0.000 2.436 110 Y HA 0.376 4.926 4.550 -0.000 0.000 0.343 110 Y C 0.668 176.666 175.900 0.164 0.000 1.008 110 Y CA -1.288 56.924 58.100 0.188 0.000 1.241 110 Y CB 0.599 39.235 38.460 0.293 0.000 1.153 110 Y HN 0.168 nan 8.280 nan 0.000 0.521 111 N N 5.936 124.391 118.700 -0.408 0.000 3.052 111 N HA 0.075 4.815 4.740 -0.000 0.000 0.302 111 N C -0.806 174.388 175.510 -0.527 0.000 1.332 111 N CA 0.108 53.018 53.050 -0.234 0.000 1.129 111 N CB -0.436 38.136 38.487 0.142 0.000 1.436 111 N HN 0.626 nan 8.380 nan 0.000 0.536 112 N N -0.146 118.163 118.700 -0.651 0.000 3.179 112 N HA 0.639 5.378 4.740 -0.000 0.000 0.250 112 N C -1.840 173.659 175.510 -0.018 0.000 1.507 112 N CA -0.410 52.399 53.050 -0.402 0.000 0.883 112 N CB 1.718 39.996 38.487 -0.350 0.000 1.435 112 N HN 0.074 nan 8.380 nan 0.000 0.532 113 A N 0.252 123.123 122.820 0.085 0.000 2.574 113 A HA 0.792 5.111 4.320 -0.000 0.000 0.297 113 A C -1.786 175.901 177.584 0.172 0.000 1.062 113 A CA -0.573 51.472 52.037 0.014 0.000 0.686 113 A CB 0.747 19.692 19.000 -0.092 0.000 1.285 113 A HN 0.610 nan 8.150 nan 0.000 0.403 114 F N -1.435 118.408 119.950 -0.180 0.000 2.693 114 F HA 0.734 5.261 4.527 -0.001 0.000 0.309 114 F C -1.135 174.627 175.800 -0.063 0.000 1.129 114 F CA -1.203 56.751 58.000 -0.076 0.000 0.948 114 F CB 1.129 40.067 39.000 -0.103 0.000 1.315 114 F HN 0.819 nan 8.300 nan 0.000 0.447 115 W N 5.022 126.317 121.300 -0.007 0.000 2.391 115 W HA 0.318 4.978 4.660 0.000 0.000 0.311 115 W C -0.677 175.826 176.519 -0.028 0.000 1.087 115 W CA -0.723 56.563 57.345 -0.098 0.000 1.209 115 W CB 1.782 31.215 29.460 -0.046 0.000 1.273 115 W HN 0.853 nan 8.180 nan 0.000 0.482 116 N N 4.088 122.360 118.700 -0.713 0.000 2.268 116 N HA 0.132 4.872 4.740 -0.000 0.000 0.204 116 N C 1.058 176.164 175.510 -0.674 0.000 1.124 116 N CA 0.557 53.322 53.050 -0.475 0.000 0.838 116 N CB 0.287 38.646 38.487 -0.212 0.000 0.994 116 N HN 0.824 nan 8.380 nan 0.000 0.489 117 G N -0.635 107.401 108.800 -1.273 0.000 2.232 117 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.226 117 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.226 117 G C 0.752 175.312 174.900 -0.567 0.000 0.996 117 G CA 0.555 45.326 45.100 -0.548 0.000 0.626 117 G HN 0.789 nan 8.290 nan 0.000 0.509 118 S N -0.615 114.447 115.700 -1.063 0.000 2.648 118 S HA 0.506 4.976 4.470 -0.000 0.000 0.270 118 S C 0.227 174.363 174.600 -0.773 0.000 1.082 118 S CA 0.884 58.670 58.200 -0.689 0.000 1.116 118 S CB 0.757 63.810 63.200 -0.244 0.000 1.040 118 S HN 1.436 nan 8.310 nan 0.000 0.572 119 E N 0.281 119.831 120.200 -1.083 0.000 2.447 119 E HA 0.600 4.950 4.350 -0.000 0.000 0.279 119 E C -1.512 174.822 176.600 -0.442 0.000 1.053 119 E CA -1.150 54.967 56.400 -0.473 0.000 0.840 119 E CB 0.740 30.281 29.700 -0.265 0.000 1.409 119 E HN 0.089 nan 8.360 nan 0.000 0.461 120 M N 1.203 120.750 119.600 -0.087 0.000 2.367 120 M HA 0.519 4.999 4.480 -0.000 0.000 0.339 120 M C -1.062 174.957 176.300 -0.468 0.000 1.177 120 M CA -0.962 54.238 55.300 -0.166 0.000 1.068 120 M CB 1.870 34.527 32.600 0.095 0.000 1.602 120 M HN 0.390 nan 8.290 nan 0.000 0.457 121 V N 2.732 122.097 119.914 -0.916 0.000 2.686 121 V HA 0.464 4.584 4.120 -0.000 0.000 0.306 121 V C -1.601 173.886 176.094 -1.012 0.000 1.065 121 V CA -0.822 60.875 62.300 -1.006 0.000 0.894 121 V CB 1.792 32.566 31.823 -1.748 0.000 1.004 121 V HN 0.668 nan 8.190 nan 0.000 0.424 122 Y N 1.751 121.930 120.300 -0.202 0.000 2.391 122 Y HA 0.735 5.285 4.550 -0.001 0.000 0.341 122 Y C 0.808 176.795 175.900 0.144 0.000 0.965 122 Y CA -0.462 57.624 58.100 -0.025 0.000 1.067 122 Y CB 2.284 40.735 38.460 -0.014 0.000 1.199 122 Y HN 0.780 nan 8.280 nan 0.000 0.450 123 G N 0.932 109.982 108.800 0.417 0.000 2.562 123 G HA2 0.148 4.108 3.960 -0.000 0.000 0.275 123 G HA3 0.148 4.108 3.960 -0.000 0.000 0.275 123 G C 0.037 175.131 174.900 0.325 0.000 1.196 123 G CA -0.465 44.958 45.100 0.539 0.000 0.908 123 G HN 0.686 nan 8.290 nan 0.000 0.524 124 D N -0.334 120.261 120.400 0.325 0.000 2.350 124 D HA 0.225 4.865 4.640 -0.000 0.000 0.213 124 D C 1.603 178.031 176.300 0.213 0.000 1.031 124 D CA 1.182 55.334 54.000 0.254 0.000 0.861 124 D CB 0.350 41.349 40.800 0.332 0.000 0.926 124 D HN 0.885 nan 8.370 nan 0.000 0.520 125 G N 2.163 111.088 108.800 0.210 0.000 2.846 125 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.660 125 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.660 125 G C 0.178 175.190 174.900 0.185 0.000 1.464 125 G CA 0.056 45.283 45.100 0.211 0.000 0.891 125 G HN 0.207 nan 8.290 nan 0.000 0.552 126 D N -0.870 119.629 120.400 0.164 0.000 2.339 126 D HA 0.406 5.045 4.640 -0.000 0.000 0.217 126 D C 1.846 178.197 176.300 0.085 0.000 1.050 126 D CA 1.135 55.200 54.000 0.108 0.000 0.856 126 D CB 0.068 40.914 40.800 0.076 0.000 0.922 126 D HN 2.134 nan 8.370 nan 0.000 0.518 127 G N -0.313 108.546 108.800 0.098 0.000 2.175 127 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.244 127 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.244 127 G C 0.876 175.789 174.900 0.023 0.000 0.982 127 G CA 0.418 45.558 45.100 0.067 0.000 0.641 127 G HN 0.420 nan 8.290 nan 0.000 0.527 128 Q N -1.768 118.031 119.800 -0.002 0.000 2.519 128 Q HA 0.096 4.435 4.340 -0.000 0.000 0.248 128 Q C 2.316 178.220 176.000 -0.160 0.000 0.804 128 Q CA 0.922 56.686 55.803 -0.065 0.000 0.979 128 Q CB 0.409 29.118 28.738 -0.048 0.000 1.282 128 Q HN 0.429 nan 8.270 nan 0.000 0.558 129 T N -0.042 114.430 114.554 -0.137 0.000 2.937 129 T HA 0.169 4.519 4.350 -0.000 0.000 0.260 129 T C 0.054 174.473 174.700 -0.469 0.000 1.051 129 T CA 0.862 62.770 62.100 -0.320 0.000 1.141 129 T CB 0.212 68.987 68.868 -0.155 0.000 0.879 129 T HN -0.006 nan 8.240 nan 0.000 0.459 130 F N -0.054 119.876 119.950 -0.034 0.000 2.631 130 F HA 0.532 5.059 4.527 -0.001 0.000 0.308 130 F C -0.558 175.263 175.800 0.035 0.000 1.097 130 F CA -1.708 56.308 58.000 0.026 0.000 0.952 130 F CB 1.789 40.832 39.000 0.071 0.000 1.307 130 F HN -0.061 nan 8.300 nan 0.000 0.450 131 I N -0.317 120.431 120.570 0.297 0.000 2.924 131 I HA 0.643 4.813 4.170 -0.000 0.000 0.316 131 I C -2.680 173.553 176.117 0.193 0.000 1.014 131 I CA -2.871 58.547 61.300 0.195 0.000 1.106 131 I CB 1.172 39.252 38.000 0.133 0.000 1.311 131 I HN 0.211 nan 8.210 nan 0.000 0.502 132 P HA 0.010 nan 4.420 nan 0.000 0.258 132 P C 0.381 177.725 177.300 0.074 0.000 1.172 132 P CA 0.154 63.314 63.100 0.100 0.000 0.762 132 P CB 0.308 32.035 31.700 0.046 0.000 0.764 133 L N 3.280 124.549 121.223 0.077 0.000 2.189 133 L HA -0.223 4.117 4.340 -0.000 0.000 0.214 133 L C 2.210 179.114 176.870 0.056 0.000 1.097 133 L CA 2.256 57.140 54.840 0.073 0.000 0.764 133 L CB -1.352 40.715 42.059 0.012 0.000 0.900 133 L HN 0.396 nan 8.230 nan 0.000 0.436 134 S N -1.082 114.532 115.700 -0.144 0.000 2.555 134 S HA -0.008 4.462 4.470 -0.000 0.000 0.230 134 S C 1.930 176.503 174.600 -0.045 0.000 0.978 134 S CA 0.483 58.444 58.200 -0.398 0.000 0.934 134 S CB -0.693 62.008 63.200 -0.833 0.000 0.766 134 S HN 0.396 nan 8.310 nan 0.000 0.533 135 G N 0.774 109.587 108.800 0.021 0.000 2.848 135 G HA2 0.388 4.348 3.960 -0.000 0.000 0.208 135 G HA3 0.388 4.348 3.960 -0.000 0.000 0.208 135 G C 0.474 175.454 174.900 0.133 0.000 1.152 135 G CA 0.097 45.265 45.100 0.114 0.000 0.789 135 G HN 0.682 nan 8.290 nan 0.000 0.531 136 G N -0.084 108.744 108.800 0.047 0.000 2.437 136 G HA2 0.429 4.389 3.960 -0.000 0.000 0.315 136 G HA3 0.429 4.389 3.960 -0.000 0.000 0.315 136 G C 0.690 175.450 174.900 -0.233 0.000 1.210 136 G CA -0.676 44.387 45.100 -0.062 0.000 0.943 136 G HN 0.117 nan 8.290 nan 0.000 0.471 137 I N 1.963 122.195 120.570 -0.563 0.000 2.264 137 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 137 I C 2.290 178.241 176.117 -0.276 0.000 1.111 137 I CA 1.973 62.837 61.300 -0.725 0.000 1.382 137 I CB 0.191 37.626 38.000 -0.941 0.000 1.060 137 I HN 0.602 nan 8.210 nan 0.000 0.418 138 D N 0.329 120.620 120.400 -0.181 0.000 2.178 138 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 138 D C 2.064 178.379 176.300 0.026 0.000 0.980 138 D CA 1.310 55.263 54.000 -0.078 0.000 0.842 138 D CB -0.980 39.771 40.800 -0.081 0.000 0.948 138 D HN 0.302 nan 8.370 nan 0.000 0.472 139 V N 0.627 120.556 119.914 0.024 0.000 2.261 139 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 139 V C 2.820 179.048 176.094 0.224 0.000 1.047 139 V CA 1.350 63.710 62.300 0.100 0.000 1.015 139 V CB -0.465 31.415 31.823 0.095 0.000 0.642 139 V HN 0.139 nan 8.190 nan 0.000 0.446 140 V N 0.438 120.472 119.914 0.200 0.000 2.252 140 V HA -0.320 3.799 4.120 -0.000 0.000 0.249 140 V C 2.695 178.931 176.094 0.237 0.000 1.056 140 V CA 2.404 64.871 62.300 0.278 0.000 1.022 140 V CB -1.186 30.759 31.823 0.202 0.000 0.641 140 V HN 0.578 nan 8.190 nan 0.000 0.445 141 A N -1.077 121.829 122.820 0.143 0.000 2.015 141 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 141 A C 2.054 179.723 177.584 0.142 0.000 1.163 141 A CA 1.959 54.075 52.037 0.131 0.000 0.646 141 A CB -0.856 18.168 19.000 0.040 0.000 0.806 141 A HN 0.814 nan 8.150 nan 0.000 0.448 142 H N -0.410 118.694 119.070 0.056 0.000 2.353 142 H HA -0.123 4.432 4.556 -0.000 0.000 0.300 142 H C 1.976 177.299 175.328 -0.008 0.000 1.090 142 H CA 1.824 57.880 56.048 0.013 0.000 1.327 142 H CB 0.124 29.913 29.762 0.045 0.000 1.383 142 H HN 0.337 nan 8.280 nan 0.000 0.508 143 E N 0.784 121.167 120.200 0.304 0.000 2.038 143 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 143 E C 2.460 179.110 176.600 0.084 0.000 1.000 143 E CA 0.711 57.294 56.400 0.305 0.000 0.803 143 E CB -0.543 29.328 29.700 0.284 0.000 0.750 143 E HN 0.474 nan 8.360 nan 0.000 0.448 144 L N 0.994 122.239 121.223 0.036 0.000 2.083 144 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 144 L C 2.004 178.719 176.870 -0.259 0.000 1.083 144 L CA 1.569 56.341 54.840 -0.113 0.000 0.752 144 L CB -0.723 41.383 42.059 0.078 0.000 0.899 144 L HN 0.201 nan 8.230 nan 0.000 0.433 145 T N -2.128 112.336 114.554 -0.151 0.000 2.867 145 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 145 T C 1.715 176.238 174.700 -0.295 0.000 1.057 145 T CA 0.661 62.648 62.100 -0.188 0.000 1.136 145 T CB -0.251 68.591 68.868 -0.044 0.000 0.874 145 T HN 0.353 nan 8.240 nan 0.000 0.466 146 H N 1.063 119.952 119.070 -0.302 0.000 2.421 146 H HA 0.125 4.681 4.556 -0.000 0.000 0.298 146 H C 2.541 177.493 175.328 -0.626 0.000 1.087 146 H CA 1.168 57.014 56.048 -0.338 0.000 1.330 146 H CB -0.455 29.181 29.762 -0.210 0.000 1.388 146 H HN 0.408 nan 8.280 nan 0.000 0.526 147 A N 0.485 122.697 122.820 -1.013 0.000 1.877 147 A HA -0.122 4.197 4.320 -0.000 0.000 0.216 147 A C 2.850 180.234 177.584 -0.333 0.000 1.186 147 A CA 1.633 52.908 52.037 -1.269 0.000 0.620 147 A CB -0.869 16.964 19.000 -1.945 0.000 0.822 147 A HN 0.207 nan 8.150 nan 0.000 0.443 148 V N -0.108 119.616 119.914 -0.315 0.000 2.255 148 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 148 V C 2.756 178.787 176.094 -0.106 0.000 1.051 148 V CA 2.609 64.788 62.300 -0.202 0.000 1.018 148 V CB -1.482 30.105 31.823 -0.394 0.000 0.641 148 V HN 0.614 nan 8.190 nan 0.000 0.445 149 T N -0.565 113.915 114.554 -0.123 0.000 2.720 149 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 149 T C 1.667 176.356 174.700 -0.019 0.000 1.037 149 T CA 1.760 63.833 62.100 -0.044 0.000 1.144 149 T CB -0.459 68.416 68.868 0.012 0.000 0.864 149 T HN 0.452 nan 8.240 nan 0.000 0.444 150 D N 0.129 120.503 120.400 -0.042 0.000 2.123 150 D HA -0.069 4.571 4.640 -0.000 0.000 0.196 150 D C 1.624 177.814 176.300 -0.183 0.000 0.992 150 D CA 1.170 55.118 54.000 -0.086 0.000 0.833 150 D CB -0.290 40.457 40.800 -0.088 0.000 0.954 150 D HN 0.517 nan 8.370 nan 0.000 0.455 151 Y N 0.008 120.306 120.300 -0.003 0.000 2.519 151 Y HA -0.032 4.518 4.550 -0.001 0.000 0.287 151 Y C 2.229 178.113 175.900 -0.027 0.000 1.128 151 Y CA 1.049 59.157 58.100 0.014 0.000 1.282 151 Y CB 0.174 38.659 38.460 0.042 0.000 1.027 151 Y HN 0.060 nan 8.280 nan 0.000 0.551 152 T N -3.924 110.665 114.554 0.058 0.000 2.947 152 T HA 0.295 4.644 4.350 -0.000 0.000 0.180 152 T C 2.141 176.824 174.700 -0.027 0.000 0.750 152 T CA 0.358 62.448 62.100 -0.016 0.000 1.687 152 T CB -0.812 67.999 68.868 -0.095 0.000 2.488 152 T HN -0.034 nan 8.240 nan 0.000 0.417 153 A N 1.009 123.808 122.820 -0.034 0.000 1.933 153 A HA 0.389 4.709 4.320 -0.000 0.000 0.218 153 A C 2.187 179.776 177.584 0.008 0.000 1.175 153 A CA 1.714 53.746 52.037 -0.009 0.000 0.628 153 A CB -1.718 17.287 19.000 0.009 0.000 0.814 153 A HN 2.033 nan 8.150 nan 0.000 0.444 154 G N -1.182 107.623 108.800 0.009 0.000 2.221 154 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.265 154 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.265 154 G C 0.025 174.954 174.900 0.048 0.000 1.041 154 G CA 0.200 45.308 45.100 0.013 0.000 0.807 154 G HN 0.555 nan 8.290 nan 0.000 0.502 155 L N 0.034 121.302 121.223 0.075 0.000 2.660 155 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 155 L C 1.564 178.516 176.870 0.136 0.000 1.194 155 L CA -0.022 54.883 54.840 0.108 0.000 0.945 155 L CB 0.191 42.331 42.059 0.135 0.000 1.212 155 L HN 0.217 nan 8.230 nan 0.000 0.490 156 I N 3.503 124.142 120.570 0.115 0.000 2.752 156 I HA -0.187 3.982 4.170 -0.000 0.000 0.287 156 I C 0.541 176.773 176.117 0.193 0.000 1.188 156 I CA 0.460 61.838 61.300 0.131 0.000 1.427 156 I CB 0.158 38.212 38.000 0.090 0.000 1.365 156 I HN 0.472 nan 8.210 nan 0.000 0.585 157 Y N 6.496 126.825 120.300 0.048 0.000 3.007 157 Y HA 0.073 4.623 4.550 -0.000 0.000 0.390 157 Y C 0.415 176.350 175.900 0.058 0.000 1.065 157 Y CA -0.180 57.951 58.100 0.052 0.000 1.845 157 Y CB -0.243 38.237 38.460 0.034 0.000 1.828 157 Y HN 0.528 nan 8.280 nan 0.000 0.458 158 Q N -0.588 119.225 119.800 0.022 0.000 2.435 158 Q HA 0.370 4.709 4.340 -0.000 0.000 0.282 158 Q C -0.543 175.452 176.000 -0.009 0.000 1.020 158 Q CA -1.102 54.691 55.803 -0.017 0.000 0.820 158 Q CB 1.448 30.204 28.738 0.030 0.000 1.436 158 Q HN 0.259 nan 8.270 nan 0.000 0.395 159 N N 0.972 119.663 118.700 -0.015 0.000 1.220 159 N HA -0.286 4.454 4.740 -0.000 0.000 0.114 159 N C 0.705 176.215 175.510 -0.001 0.000 0.835 159 N CA 1.581 54.624 53.050 -0.012 0.000 0.863 159 N CB -0.880 37.597 38.487 -0.016 0.000 0.992 159 N HN 0.894 nan 8.380 nan 0.000 0.632 160 E N 0.496 120.682 120.200 -0.024 0.000 2.058 160 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 160 E C 1.920 178.647 176.600 0.211 0.000 0.997 160 E CA 2.124 58.529 56.400 0.008 0.000 0.801 160 E CB -0.223 29.387 29.700 -0.150 0.000 0.746 160 E HN 0.642 nan 8.360 nan 0.000 0.450 161 S N 0.092 115.875 115.700 0.138 0.000 2.423 161 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 161 S C 2.133 176.818 174.600 0.141 0.000 1.014 161 S CA 0.914 59.206 58.200 0.155 0.000 0.965 161 S CB -0.329 62.941 63.200 0.116 0.000 0.785 161 S HN 0.302 nan 8.310 nan 0.000 0.495 162 G N 1.195 110.038 108.800 0.071 0.000 2.421 162 G HA2 0.195 4.155 3.960 -0.000 0.000 0.217 162 G HA3 0.195 4.155 3.960 -0.000 0.000 0.217 162 G C 1.604 176.478 174.900 -0.044 0.000 1.143 162 G CA 0.540 45.610 45.100 -0.051 0.000 0.784 162 G HN 0.742 nan 8.290 nan 0.000 0.541 163 A N 0.602 123.475 122.820 0.088 0.000 1.968 163 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 163 A C 2.331 180.030 177.584 0.192 0.000 1.169 163 A CA 0.873 53.009 52.037 0.166 0.000 0.638 163 A CB -0.264 18.963 19.000 0.379 0.000 0.812 163 A HN 0.356 nan 8.150 nan 0.000 0.446 164 I N 0.058 120.774 120.570 0.245 0.000 2.179 164 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 164 I C 2.518 178.727 176.117 0.154 0.000 1.088 164 I CA 1.382 62.787 61.300 0.176 0.000 1.357 164 I CB -0.387 37.733 38.000 0.200 0.000 1.051 164 I HN 0.383 nan 8.210 nan 0.000 0.409 165 N N 0.878 119.683 118.700 0.175 0.000 2.069 165 N HA -0.233 4.507 4.740 -0.000 0.000 0.191 165 N C 1.786 177.404 175.510 0.180 0.000 1.031 165 N CA 1.654 54.833 53.050 0.215 0.000 0.852 165 N CB -0.091 38.601 38.487 0.341 0.000 1.018 165 N HN 0.242 nan 8.380 nan 0.000 0.423 166 E N 0.757 121.066 120.200 0.183 0.000 2.058 166 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 166 E C 1.924 178.559 176.600 0.058 0.000 0.997 166 E CA 1.088 57.571 56.400 0.138 0.000 0.801 166 E CB -0.627 29.080 29.700 0.012 0.000 0.746 166 E HN 0.458 nan 8.360 nan 0.000 0.450 167 A N 1.719 124.575 122.820 0.060 0.000 1.883 167 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 167 A C 2.243 179.822 177.584 -0.008 0.000 1.186 167 A CA 1.427 53.480 52.037 0.026 0.000 0.624 167 A CB -0.604 18.401 19.000 0.008 0.000 0.822 167 A HN 0.165 nan 8.150 nan 0.000 0.444 168 I N 0.220 120.820 120.570 0.050 0.000 2.151 168 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 168 I C 2.655 178.819 176.117 0.077 0.000 1.080 168 I CA 2.004 63.385 61.300 0.134 0.000 1.339 168 I CB -1.559 36.565 38.000 0.207 0.000 1.039 168 I HN 0.253 nan 8.210 nan 0.000 0.409 169 S N 0.458 116.054 115.700 -0.172 0.000 2.368 169 S HA -0.173 4.296 4.470 -0.000 0.000 0.225 169 S C 1.600 176.062 174.600 -0.230 0.000 1.030 169 S CA 1.340 59.259 58.200 -0.469 0.000 0.999 169 S CB -0.197 62.127 63.200 -1.460 0.000 0.844 169 S HN 0.434 nan 8.310 nan 0.000 0.459 170 D N 1.179 121.546 120.400 -0.055 0.000 2.117 170 D HA 0.018 4.658 4.640 -0.000 0.000 0.198 170 D C 1.854 178.152 176.300 -0.003 0.000 0.982 170 D CA 0.706 54.774 54.000 0.114 0.000 0.828 170 D CB -0.318 40.565 40.800 0.139 0.000 0.967 170 D HN 0.338 nan 8.370 nan 0.000 0.464 171 I N 0.064 120.573 120.570 -0.102 0.000 2.142 171 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 171 I C 2.060 177.970 176.117 -0.345 0.000 1.078 171 I CA 1.004 62.139 61.300 -0.275 0.000 1.343 171 I CB -0.244 37.446 38.000 -0.517 0.000 1.046 171 I HN -0.102 nan 8.210 nan 0.000 0.405 172 F N 0.667 120.576 119.950 -0.068 0.000 2.293 172 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 172 F C 2.461 178.161 175.800 -0.166 0.000 1.086 172 F CA 1.242 59.185 58.000 -0.095 0.000 1.375 172 F CB -1.118 37.897 39.000 0.024 0.000 1.045 172 F HN 0.020 nan 8.300 nan 0.000 0.516 173 G N -1.199 107.623 108.800 0.038 0.000 2.422 173 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.218 173 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.218 173 G C 1.751 176.586 174.900 -0.108 0.000 1.140 173 G CA 1.312 46.405 45.100 -0.012 0.000 0.775 173 G HN 0.271 nan 8.290 nan 0.000 0.545 174 T N 1.254 115.731 114.554 -0.128 0.000 2.812 174 T HA 0.025 4.375 4.350 -0.000 0.000 0.264 174 T C 2.434 177.032 174.700 -0.170 0.000 1.042 174 T CA 0.596 62.576 62.100 -0.199 0.000 1.140 174 T CB -0.160 68.565 68.868 -0.239 0.000 0.870 174 T HN 0.149 nan 8.240 nan 0.000 0.445 175 L N 0.778 121.880 121.223 -0.202 0.000 2.083 175 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 175 L C 2.602 179.297 176.870 -0.291 0.000 1.083 175 L CA 0.903 55.635 54.840 -0.180 0.000 0.752 175 L CB -0.714 41.248 42.059 -0.160 0.000 0.899 175 L HN 0.155 nan 8.230 nan 0.000 0.433 176 V N -0.125 119.503 119.914 -0.477 0.000 2.358 176 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 176 V C 2.463 178.471 176.094 -0.142 0.000 1.047 176 V CA 1.907 63.943 62.300 -0.441 0.000 1.035 176 V CB -0.440 31.152 31.823 -0.384 0.000 0.658 176 V HN 0.500 nan 8.190 nan 0.000 0.452 177 E N -0.364 119.724 120.200 -0.186 0.000 2.110 177 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 177 E C 2.062 178.509 176.600 -0.254 0.000 0.988 177 E CA 1.459 57.716 56.400 -0.239 0.000 0.804 177 E CB -0.143 29.356 29.700 -0.336 0.000 0.745 177 E HN 0.555 nan 8.360 nan 0.000 0.458 178 F N -0.339 119.512 119.950 -0.165 0.000 2.113 178 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 178 F C 2.222 178.011 175.800 -0.017 0.000 1.103 178 F CA 1.511 59.440 58.000 -0.119 0.000 1.248 178 F CB -0.791 38.110 39.000 -0.166 0.000 0.999 178 F HN 0.145 nan 8.300 nan 0.000 0.475 179 Y N 0.410 120.760 120.300 0.083 0.000 2.151 179 Y HA -0.299 4.250 4.550 -0.000 0.000 0.284 179 Y C 2.290 178.220 175.900 0.051 0.000 1.166 179 Y CA 1.698 59.848 58.100 0.083 0.000 1.163 179 Y CB -0.385 38.134 38.460 0.099 0.000 0.974 179 Y HN -0.013 nan 8.280 nan 0.000 0.511 180 A N -0.156 122.706 122.820 0.069 0.000 2.119 180 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 180 A C 1.132 178.682 177.584 -0.056 0.000 1.152 180 A CA 0.914 52.936 52.037 -0.026 0.000 0.708 180 A CB -0.652 18.400 19.000 0.087 0.000 0.805 180 A HN 0.734 nan 8.150 nan 0.000 0.460 181 N N -1.677 116.989 118.700 -0.058 0.000 2.754 181 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 181 N C -0.055 175.410 175.510 -0.076 0.000 1.093 181 N CA 1.060 54.073 53.050 -0.061 0.000 0.699 181 N CB -1.423 37.042 38.487 -0.037 0.000 1.016 181 N HN 0.564 nan 8.380 nan 0.000 0.552 182 K N 1.269 121.605 120.400 -0.107 0.000 2.333 182 K HA 0.144 4.464 4.320 -0.000 0.000 0.241 182 K C -0.107 176.407 176.600 -0.145 0.000 1.193 182 K CA -0.323 55.909 56.287 -0.092 0.000 1.142 182 K CB -0.321 32.130 32.500 -0.081 0.000 1.731 182 K HN 0.314 nan 8.250 nan 0.000 0.344 183 N N 1.941 120.565 118.700 -0.126 0.000 2.686 183 N HA -0.138 4.602 4.740 -0.000 0.000 0.261 183 N C -2.742 172.618 175.510 -0.250 0.000 1.001 183 N CA 0.395 53.364 53.050 -0.136 0.000 0.764 183 N CB -0.480 37.950 38.487 -0.096 0.000 0.898 183 N HN 0.437 nan 8.380 nan 0.000 0.544 184 P HA 0.295 nan 4.420 nan 0.000 0.274 184 P C -0.295 176.575 177.300 -0.717 0.000 1.237 184 P CA 0.069 62.656 63.100 -0.855 0.000 0.793 184 P CB 0.801 31.466 31.700 -1.726 0.000 0.977 185 D N -1.562 118.406 120.400 -0.719 0.000 2.779 185 D HA 0.259 4.898 4.640 -0.000 0.000 0.331 185 D C -1.216 174.933 176.300 -0.253 0.000 1.331 185 D CA -0.599 53.256 54.000 -0.243 0.000 0.866 185 D CB -0.193 40.576 40.800 -0.051 0.000 1.409 185 D HN 0.255 nan 8.370 nan 0.000 0.486 186 W N 0.032 121.405 121.300 0.123 0.000 3.067 186 W HA 0.341 5.000 4.660 -0.000 0.000 0.417 186 W C -0.189 176.349 176.519 0.032 0.000 1.029 186 W CA -0.366 57.056 57.345 0.129 0.000 1.992 186 W CB 0.631 30.210 29.460 0.198 0.000 1.122 186 W HN 0.044 nan 8.180 nan 0.000 0.681 187 E N 0.901 121.176 120.200 0.126 0.000 2.222 187 E HA 0.359 4.709 4.350 -0.000 0.000 0.272 187 E C -0.178 176.432 176.600 0.016 0.000 0.982 187 E CA -0.741 55.707 56.400 0.081 0.000 0.842 187 E CB 2.214 31.958 29.700 0.073 0.000 1.144 187 E HN -0.172 nan 8.360 nan 0.000 0.397 188 I N 0.756 121.325 120.570 -0.002 0.000 2.362 188 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 188 I C 1.177 177.249 176.117 -0.076 0.000 0.994 188 I CA -0.268 61.012 61.300 -0.032 0.000 1.158 188 I CB 0.437 38.429 38.000 -0.014 0.000 1.315 188 I HN 0.781 nan 8.210 nan 0.000 0.451 189 G N 5.392 114.172 108.800 -0.034 0.000 2.148 189 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.254 189 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.254 189 G C 1.012 175.948 174.900 0.060 0.000 0.981 189 G CA 0.515 45.630 45.100 0.025 0.000 0.670 189 G HN 0.744 nan 8.290 nan 0.000 0.528 190 E N 0.766 120.978 120.200 0.019 0.000 2.171 190 E HA -0.175 4.174 4.350 -0.000 0.000 0.197 190 E C 1.353 177.999 176.600 0.076 0.000 0.997 190 E CA 1.703 58.136 56.400 0.054 0.000 0.810 190 E CB -0.405 29.311 29.700 0.027 0.000 0.738 190 E HN 0.415 nan 8.360 nan 0.000 0.467 191 D N 0.727 121.160 120.400 0.056 0.000 2.224 191 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 191 D C 1.931 178.288 176.300 0.096 0.000 0.965 191 D CA 1.750 55.782 54.000 0.053 0.000 0.852 191 D CB 0.396 41.205 40.800 0.016 0.000 0.947 191 D HN 0.358 nan 8.370 nan 0.000 0.494 192 V N -2.814 117.196 119.914 0.160 0.000 3.556 192 V HA 0.239 4.359 4.120 -0.000 0.000 0.287 192 V C 0.233 176.527 176.094 0.334 0.000 1.422 192 V CA -0.589 61.858 62.300 0.244 0.000 1.038 192 V CB -0.639 31.357 31.823 0.289 0.000 0.850 192 V HN -0.093 nan 8.190 nan 0.000 0.437 193 Y N 3.502 123.826 120.300 0.039 0.000 2.304 193 Y HA 0.467 5.016 4.550 -0.000 0.000 0.328 193 Y C 1.245 177.025 175.900 -0.200 0.000 1.123 193 Y CA 0.150 58.097 58.100 -0.255 0.000 1.218 193 Y CB 0.841 39.139 38.460 -0.270 0.000 1.207 193 Y HN 0.574 nan 8.280 nan 0.000 0.495 194 T N 5.196 119.292 114.554 -0.762 0.000 2.773 194 T HA -0.136 4.214 4.350 -0.000 0.000 0.474 194 T C -1.875 172.667 174.700 -0.263 0.000 0.782 194 T CA 0.079 61.838 62.100 -0.568 0.000 2.454 194 T CB -1.105 67.329 68.868 -0.722 0.000 1.629 194 T HN 0.671 nan 8.240 nan 0.000 0.500 195 P HA -0.063 nan 4.420 nan 0.000 0.220 195 P C 1.680 178.940 177.300 -0.066 0.000 1.144 195 P CA 1.605 64.664 63.100 -0.069 0.000 0.800 195 P CB -0.461 31.221 31.700 -0.031 0.000 0.772 196 G N -1.374 107.368 108.800 -0.096 0.000 2.838 196 G HA2 0.098 4.057 3.960 -0.000 0.000 0.210 196 G HA3 0.098 4.057 3.960 -0.000 0.000 0.210 196 G C 0.352 175.214 174.900 -0.063 0.000 1.153 196 G CA 0.089 45.149 45.100 -0.067 0.000 0.778 196 G HN 0.122 nan 8.290 nan 0.000 0.539 197 I N 1.416 121.934 120.570 -0.086 0.000 2.355 197 I HA 0.411 4.580 4.170 -0.000 0.000 0.288 197 I C 0.209 176.309 176.117 -0.029 0.000 0.999 197 I CA -1.640 59.626 61.300 -0.058 0.000 1.163 197 I CB 0.742 38.696 38.000 -0.077 0.000 1.316 197 I HN -0.250 nan 8.210 nan 0.000 0.454 198 S N 3.527 119.223 115.700 -0.006 0.000 2.614 198 S HA 0.499 4.969 4.470 -0.000 0.000 0.265 198 S C 1.318 175.939 174.600 0.034 0.000 1.303 198 S CA 0.464 58.671 58.200 0.012 0.000 1.000 198 S CB 0.909 64.116 63.200 0.012 0.000 0.935 198 S HN 1.138 nan 8.310 nan 0.000 0.551 199 G N 1.473 110.300 108.800 0.045 0.000 2.220 199 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.269 199 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.269 199 G C -0.103 174.862 174.900 0.108 0.000 0.977 199 G CA 0.663 45.801 45.100 0.064 0.000 0.634 199 G HN 0.809 nan 8.290 nan 0.000 0.539 200 D N 0.074 120.551 120.400 0.130 0.000 2.487 200 D HA 0.779 5.419 4.640 -0.000 0.000 0.262 200 D C 0.486 176.888 176.300 0.169 0.000 1.130 200 D CA 0.122 54.251 54.000 0.215 0.000 1.038 200 D CB 1.285 42.227 40.800 0.237 0.000 1.142 200 D HN 1.043 nan 8.370 nan 0.000 0.575 201 S N -1.643 114.069 115.700 0.020 0.000 2.672 201 S HA 0.290 4.760 4.470 -0.000 0.000 0.271 201 S C 0.152 174.256 174.600 -0.825 0.000 1.171 201 S CA -0.665 57.416 58.200 -0.199 0.000 0.817 201 S CB 0.737 63.896 63.200 -0.069 0.000 1.150 201 S HN 0.393 nan 8.310 nan 0.000 0.478 202 L N 0.648 121.345 121.223 -0.876 0.000 2.162 202 L HA 0.521 4.860 4.340 -0.000 0.000 0.205 202 L C 0.756 177.212 176.870 -0.691 0.000 1.086 202 L CA 1.183 55.402 54.840 -1.035 0.000 0.778 202 L CB -0.287 41.318 42.059 -0.757 0.000 0.928 202 L HN 0.701 nan 8.230 nan 0.000 0.446 203 R N -1.495 118.776 120.500 -0.383 0.000 2.739 203 R HA 0.483 4.823 4.340 -0.000 0.000 0.271 203 R C -1.292 175.067 176.300 0.098 0.000 1.010 203 R CA -0.544 55.520 56.100 -0.061 0.000 0.897 203 R CB 1.921 32.230 30.300 0.014 0.000 1.236 203 R HN -0.025 nan 8.270 nan 0.000 0.466 204 S N 1.174 117.024 115.700 0.250 0.000 2.502 204 S HA 0.359 4.828 4.470 -0.000 0.000 0.304 204 S C 0.573 175.218 174.600 0.075 0.000 1.097 204 S CA -0.592 57.719 58.200 0.184 0.000 1.045 204 S CB 1.328 64.620 63.200 0.154 0.000 1.019 204 S HN 0.644 nan 8.310 nan 0.000 0.481 205 M N 2.716 122.355 119.600 0.065 0.000 2.394 205 M HA 0.017 4.496 4.480 -0.000 0.000 0.266 205 M C 2.271 178.422 176.300 -0.248 0.000 1.098 205 M CA 0.810 56.128 55.300 0.030 0.000 1.149 205 M CB -0.332 32.414 32.600 0.244 0.000 1.369 205 M HN 0.780 nan 8.290 nan 0.000 0.450 206 S N -0.406 115.021 115.700 -0.455 0.000 2.383 206 S HA -0.109 4.360 4.470 -0.000 0.000 0.227 206 S C 0.676 174.886 174.600 -0.650 0.000 1.026 206 S CA 1.216 58.733 58.200 -1.138 0.000 0.981 206 S CB -0.116 62.529 63.200 -0.925 0.000 0.818 206 S HN 0.414 nan 8.310 nan 0.000 0.472 207 D N 0.948 121.154 120.400 -0.322 0.000 2.472 207 D HA 0.390 5.030 4.640 -0.000 0.000 0.248 207 D C -2.473 173.759 176.300 -0.112 0.000 1.271 207 D CA -2.075 51.804 54.000 -0.202 0.000 0.888 207 D CB 1.457 42.147 40.800 -0.183 0.000 1.337 207 D HN -0.072 nan 8.370 nan 0.000 0.526 208 P HA -0.103 nan 4.420 nan 0.000 0.218 208 P C 1.224 178.536 177.300 0.021 0.000 1.148 208 P CA 0.984 64.100 63.100 0.026 0.000 0.822 208 P CB 0.248 31.980 31.700 0.054 0.000 0.784 209 A N 0.395 123.216 122.820 0.002 0.000 2.070 209 A HA -0.198 4.121 4.320 -0.000 0.000 0.220 209 A C 2.247 179.777 177.584 -0.090 0.000 1.159 209 A CA 1.516 53.553 52.037 0.000 0.000 0.656 209 A CB -1.217 17.803 19.000 0.033 0.000 0.800 209 A HN 0.202 nan 8.150 nan 0.000 0.453 210 K N -1.123 119.143 120.400 -0.224 0.000 2.218 210 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 210 K C 0.462 176.690 176.600 -0.620 0.000 1.046 210 K CA 1.761 57.780 56.287 -0.447 0.000 0.933 210 K CB -0.276 31.881 32.500 -0.572 0.000 0.728 210 K HN 0.649 nan 8.250 nan 0.000 0.454 211 Y N -1.113 119.191 120.300 0.007 0.000 2.660 211 Y HA 0.288 4.837 4.550 -0.000 0.000 0.254 211 Y C 1.029 176.937 175.900 0.013 0.000 1.176 211 Y CA -0.218 57.886 58.100 0.006 0.000 1.195 211 Y CB 1.433 39.886 38.460 -0.011 0.000 1.190 211 Y HN 0.238 nan 8.280 nan 0.000 0.535 212 G N 0.111 108.957 108.800 0.078 0.000 2.159 212 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.256 212 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.256 212 G C -0.374 174.579 174.900 0.089 0.000 0.977 212 G CA -0.007 45.140 45.100 0.078 0.000 0.652 212 G HN 0.277 nan 8.290 nan 0.000 0.531 213 D N 1.423 121.886 120.400 0.106 0.000 2.225 213 D HA 0.485 5.125 4.640 -0.000 0.000 0.249 213 D C -1.968 174.405 176.300 0.122 0.000 1.052 213 D CA -1.278 52.790 54.000 0.112 0.000 0.909 213 D CB 1.431 42.305 40.800 0.124 0.000 1.186 213 D HN 0.126 nan 8.370 nan 0.000 0.431 214 P HA 0.077 nan 4.420 nan 0.000 0.269 214 P C -0.032 177.384 177.300 0.193 0.000 1.209 214 P CA -0.106 63.097 63.100 0.172 0.000 0.776 214 P CB 0.700 32.506 31.700 0.177 0.000 0.876 215 D N -0.639 119.921 120.400 0.265 0.000 2.513 215 D HA 0.080 4.719 4.640 -0.000 0.000 0.222 215 D C -0.086 176.503 176.300 0.483 0.000 1.210 215 D CA 0.120 54.315 54.000 0.324 0.000 0.825 215 D CB -0.244 40.746 40.800 0.317 0.000 1.037 215 D HN 0.382 nan 8.370 nan 0.000 0.506 216 H N -0.593 118.629 119.070 0.254 0.000 3.038 216 H HA 0.083 4.638 4.556 -0.000 0.000 0.362 216 H C -0.871 174.564 175.328 0.178 0.000 1.167 216 H CA -0.569 55.578 56.048 0.164 0.000 1.197 216 H CB 1.228 30.901 29.762 -0.149 0.000 1.840 216 H HN -0.176 nan 8.280 nan 0.000 0.540 217 Y N 3.217 123.391 120.300 -0.210 0.000 2.403 217 Y HA -0.219 4.331 4.550 -0.000 0.000 0.291 217 Y C 2.357 178.328 175.900 0.118 0.000 1.143 217 Y CA 2.280 60.397 58.100 0.028 0.000 1.257 217 Y CB 0.128 38.580 38.460 -0.013 0.000 0.984 217 Y HN 0.564 nan 8.280 nan 0.000 0.550 218 S N -1.124 114.759 115.700 0.306 0.000 2.515 218 S HA -0.080 4.389 4.470 -0.000 0.000 0.231 218 S C 1.410 176.022 174.600 0.019 0.000 0.987 218 S CA 0.763 59.034 58.200 0.119 0.000 0.936 218 S CB -0.284 62.991 63.200 0.125 0.000 0.766 218 S HN 0.473 nan 8.310 nan 0.000 0.528 219 K N 0.635 121.074 120.400 0.066 0.000 2.399 219 K HA 0.273 4.593 4.320 -0.000 0.000 0.204 219 K C 0.481 177.103 176.600 0.036 0.000 1.023 219 K CA -0.396 55.923 56.287 0.053 0.000 1.127 219 K CB 0.322 32.889 32.500 0.111 0.000 0.856 219 K HN 0.248 nan 8.250 nan 0.000 0.514 220 R N 1.056 121.521 120.500 -0.057 0.000 2.638 220 R HA -0.073 4.266 4.340 -0.000 0.000 0.268 220 R C -0.680 175.606 176.300 -0.023 0.000 1.006 220 R CA 0.107 56.160 56.100 -0.079 0.000 1.088 220 R CB 0.228 30.305 30.300 -0.372 0.000 0.950 220 R HN 0.042 nan 8.270 nan 0.000 0.419 221 Y N 2.919 123.186 120.300 -0.054 0.000 2.393 221 Y HA 0.042 4.592 4.550 -0.000 0.000 0.338 221 Y C 0.849 176.710 175.900 -0.066 0.000 1.029 221 Y CA 0.323 58.400 58.100 -0.038 0.000 1.239 221 Y CB 1.126 39.587 38.460 0.001 0.000 1.170 221 Y HN 0.703 nan 8.280 nan 0.000 0.515 222 T N 1.365 115.445 114.554 -0.790 0.000 3.040 222 T HA 0.304 4.654 4.350 -0.000 0.000 0.250 222 T C 1.146 175.519 174.700 -0.545 0.000 1.058 222 T CA 0.192 61.976 62.100 -0.527 0.000 0.988 222 T CB -0.226 68.449 68.868 -0.321 0.000 0.993 222 T HN 0.739 nan 8.240 nan 0.000 0.519 223 G N 1.168 109.351 108.800 -1.028 0.000 2.418 223 G HA2 0.319 4.279 3.960 -0.000 0.000 0.276 223 G HA3 0.319 4.279 3.960 -0.000 0.000 0.276 223 G C 0.597 175.427 174.900 -0.117 0.000 1.442 223 G CA 0.594 45.351 45.100 -0.572 0.000 1.066 223 G HN 0.283 nan 8.290 nan 0.000 0.553 224 T N -0.325 114.315 114.554 0.142 0.000 2.954 224 T HA 0.132 4.482 4.350 -0.000 0.000 0.252 224 T C 0.992 175.807 174.700 0.192 0.000 0.983 224 T CA 0.186 62.372 62.100 0.145 0.000 0.941 224 T CB 0.150 69.062 68.868 0.073 0.000 1.141 224 T HN 0.699 nan 8.240 nan 0.000 0.500 225 Q N 1.629 121.580 119.800 0.252 0.000 2.471 225 Q HA 0.356 4.696 4.340 -0.000 0.000 0.223 225 Q C -0.251 175.811 176.000 0.104 0.000 1.045 225 Q CA -0.233 55.646 55.803 0.127 0.000 0.956 225 Q CB 0.028 28.801 28.738 0.058 0.000 1.249 225 Q HN 0.044 nan 8.270 nan 0.000 0.549 226 D N 0.077 120.512 120.400 0.058 0.000 2.708 226 D HA -0.265 4.375 4.640 -0.000 0.000 0.236 226 D C -1.026 175.331 176.300 0.094 0.000 1.146 226 D CA 1.342 55.389 54.000 0.078 0.000 0.662 226 D CB -1.789 39.037 40.800 0.043 0.000 1.059 226 D HN 0.945 nan 8.370 nan 0.000 0.428 227 N N -1.217 117.536 118.700 0.088 0.000 2.725 227 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 227 N C 0.802 176.345 175.510 0.054 0.000 1.103 227 N CA 1.547 54.633 53.050 0.061 0.000 0.707 227 N CB -1.117 37.381 38.487 0.019 0.000 1.043 227 N HN 0.943 nan 8.380 nan 0.000 0.553 228 G N -1.752 107.123 108.800 0.125 0.000 2.142 228 G HA2 0.128 4.088 3.960 -0.000 0.000 0.225 228 G HA3 0.128 4.088 3.960 -0.000 0.000 0.225 228 G C 0.750 175.787 174.900 0.229 0.000 1.015 228 G CA 0.451 45.647 45.100 0.159 0.000 0.716 228 G HN 1.491 nan 8.290 nan 0.000 0.508 229 G N -1.923 107.011 108.800 0.224 0.000 2.225 229 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.264 229 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.264 229 G C 1.812 176.770 174.900 0.096 0.000 1.060 229 G CA 1.512 46.701 45.100 0.149 0.000 0.833 229 G HN 2.194 nan 8.290 nan 0.000 0.498 230 V N -3.203 116.715 119.914 0.005 0.000 2.392 230 V HA -0.178 3.941 4.120 -0.000 0.000 0.249 230 V C 2.045 178.055 176.094 -0.139 0.000 1.059 230 V CA 2.650 64.861 62.300 -0.149 0.000 1.051 230 V CB -0.650 30.867 31.823 -0.511 0.000 0.658 230 V HN 0.536 nan 8.190 nan 0.000 0.455 231 H N -0.785 118.297 119.070 0.020 0.000 2.539 231 H HA 0.432 4.988 4.556 -0.000 0.000 0.269 231 H C 1.742 177.104 175.328 0.056 0.000 0.980 231 H CA 1.047 57.134 56.048 0.065 0.000 1.152 231 H CB 0.087 29.887 29.762 0.063 0.000 1.407 231 H HN 0.454 nan 8.280 nan 0.000 0.564 232 I N -0.293 120.359 120.570 0.136 0.000 2.900 232 I HA -0.089 4.081 4.170 -0.000 0.000 0.251 232 I C 1.373 177.581 176.117 0.153 0.000 1.102 232 I CA 0.272 61.633 61.300 0.102 0.000 1.457 232 I CB 0.099 38.098 38.000 -0.001 0.000 1.285 232 I HN 0.098 nan 8.210 nan 0.000 0.459 233 N N 1.070 119.886 118.700 0.193 0.000 2.550 233 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 233 N C 1.833 177.542 175.510 0.331 0.000 1.110 233 N CA 1.206 54.426 53.050 0.283 0.000 0.912 233 N CB -0.228 38.441 38.487 0.303 0.000 0.968 233 N HN 0.365 nan 8.380 nan 0.000 0.448 234 S N -0.714 115.114 115.700 0.213 0.000 2.474 234 S HA -0.036 4.434 4.470 -0.000 0.000 0.235 234 S C 2.061 176.724 174.600 0.105 0.000 0.997 234 S CA 0.894 59.182 58.200 0.148 0.000 0.949 234 S CB -0.647 62.616 63.200 0.106 0.000 0.766 234 S HN 0.302 nan 8.310 nan 0.000 0.517 235 G N 1.923 110.800 108.800 0.129 0.000 2.448 235 G HA2 -0.028 3.931 3.960 -0.000 0.000 0.219 235 G HA3 -0.028 3.931 3.960 -0.000 0.000 0.219 235 G C 1.307 176.251 174.900 0.074 0.000 1.127 235 G CA 0.819 45.977 45.100 0.097 0.000 0.766 235 G HN 0.601 nan 8.290 nan 0.000 0.552 236 I N 0.779 121.422 120.570 0.122 0.000 2.252 236 I HA -0.105 4.064 4.170 -0.000 0.000 0.245 236 I C 2.374 178.442 176.117 -0.081 0.000 1.102 236 I CA 0.528 61.886 61.300 0.096 0.000 1.385 236 I CB -0.115 38.060 38.000 0.292 0.000 1.064 236 I HN 0.062 nan 8.210 nan 0.000 0.414 237 I N 0.747 121.210 120.570 -0.178 0.000 2.353 237 I HA -0.183 3.986 4.170 -0.000 0.000 0.248 237 I C 2.148 178.162 176.117 -0.171 0.000 1.119 237 I CA 1.308 62.461 61.300 -0.244 0.000 1.417 237 I CB -1.653 36.194 38.000 -0.254 0.000 1.078 237 I HN 0.273 nan 8.210 nan 0.000 0.421 238 N N 1.558 120.200 118.700 -0.096 0.000 2.069 238 N HA -0.225 4.514 4.740 -0.000 0.000 0.191 238 N C 1.834 177.307 175.510 -0.063 0.000 1.031 238 N CA 1.332 54.345 53.050 -0.062 0.000 0.852 238 N CB -0.341 38.151 38.487 0.009 0.000 1.018 238 N HN 0.259 nan 8.380 nan 0.000 0.423 239 K N 1.143 121.491 120.400 -0.087 0.000 2.026 239 K HA 0.038 4.358 4.320 -0.000 0.000 0.208 239 K C 1.818 178.323 176.600 -0.157 0.000 1.048 239 K CA 1.445 57.655 56.287 -0.127 0.000 0.929 239 K CB -0.706 31.687 32.500 -0.178 0.000 0.713 239 K HN 0.115 nan 8.250 nan 0.000 0.439 240 A N 0.573 123.247 122.820 -0.243 0.000 1.892 240 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 240 A C 2.402 179.817 177.584 -0.282 0.000 1.188 240 A CA 2.396 54.211 52.037 -0.371 0.000 0.631 240 A CB -1.222 17.310 19.000 -0.780 0.000 0.822 240 A HN 0.468 nan 8.150 nan 0.000 0.447 241 A N -1.641 121.028 122.820 -0.250 0.000 1.898 241 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 241 A C 2.155 179.606 177.584 -0.221 0.000 1.181 241 A CA 1.610 53.483 52.037 -0.274 0.000 0.620 241 A CB -0.878 17.840 19.000 -0.470 0.000 0.819 241 A HN 0.797 nan 8.150 nan 0.000 0.442 242 Y N 0.535 120.640 120.300 -0.326 0.000 2.165 242 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 242 Y C 1.912 177.492 175.900 -0.534 0.000 1.155 242 Y CA 2.005 59.744 58.100 -0.602 0.000 1.164 242 Y CB -0.229 37.940 38.460 -0.486 0.000 0.978 242 Y HN 0.229 nan 8.280 nan 0.000 0.513 243 L N -0.326 120.641 121.223 -0.427 0.000 2.027 243 L HA -0.209 4.131 4.340 -0.000 0.000 0.206 243 L C 2.438 179.110 176.870 -0.330 0.000 1.074 243 L CA 1.390 56.000 54.840 -0.384 0.000 0.745 243 L CB -0.562 41.389 42.059 -0.180 0.000 0.898 243 L HN 0.260 nan 8.230 nan 0.000 0.433 244 I N -0.815 119.623 120.570 -0.220 0.000 2.208 244 I HA -0.350 3.820 4.170 -0.000 0.000 0.245 244 I C 2.835 178.845 176.117 -0.178 0.000 1.097 244 I CA 1.595 62.824 61.300 -0.120 0.000 1.363 244 I CB -0.279 37.728 38.000 0.010 0.000 1.051 244 I HN 0.259 nan 8.210 nan 0.000 0.413 245 S N -0.092 115.440 115.700 -0.279 0.000 2.348 245 S HA -0.138 4.332 4.470 -0.000 0.000 0.219 245 S C 1.955 176.329 174.600 -0.377 0.000 1.033 245 S CA 1.041 59.079 58.200 -0.271 0.000 0.974 245 S CB 0.044 63.131 63.200 -0.189 0.000 0.868 245 S HN 0.368 nan 8.310 nan 0.000 0.459 246 Q N 0.266 119.664 119.800 -0.670 0.000 2.391 246 Q HA 0.322 4.662 4.340 -0.000 0.000 0.211 246 Q C 1.296 177.027 176.000 -0.449 0.000 0.908 246 Q CA 0.662 56.075 55.803 -0.650 0.000 0.920 246 Q CB -0.050 28.045 28.738 -1.070 0.000 1.056 246 Q HN 0.641 nan 8.270 nan 0.000 0.523 247 G N -0.039 108.513 108.800 -0.414 0.000 2.795 247 G HA2 0.179 4.139 3.960 -0.000 0.000 0.664 247 G HA3 0.179 4.139 3.960 -0.000 0.000 0.664 247 G C 0.011 174.790 174.900 -0.200 0.000 1.381 247 G CA -0.102 44.853 45.100 -0.241 0.000 0.853 247 G HN 0.759 nan 8.290 nan 0.000 0.545 248 G N -2.338 106.403 108.800 -0.097 0.000 2.351 248 G HA2 0.592 4.551 3.960 -0.000 0.000 0.353 248 G HA3 0.592 4.551 3.960 -0.000 0.000 0.353 248 G C -0.616 174.291 174.900 0.011 0.000 1.358 248 G CA 0.480 45.561 45.100 -0.033 0.000 0.995 248 G HN 1.804 nan 8.290 nan 0.000 0.611 249 T N 0.483 115.059 114.554 0.037 0.000 2.771 249 T HA 0.620 4.969 4.350 -0.000 0.000 0.281 249 T C -0.699 174.071 174.700 0.118 0.000 0.982 249 T CA -0.071 62.063 62.100 0.058 0.000 0.978 249 T CB 1.202 70.084 68.868 0.023 0.000 0.930 249 T HN 0.844 nan 8.240 nan 0.000 0.447 250 H N 1.649 120.731 119.070 0.020 0.000 2.840 250 H HA 0.334 4.889 4.556 -0.000 0.000 0.340 250 H C -0.804 174.595 175.328 0.117 0.000 1.004 250 H CA -0.936 55.120 56.048 0.014 0.000 1.288 250 H CB 0.254 30.058 29.762 0.070 0.000 1.607 250 H HN 0.726 nan 8.280 nan 0.000 0.522 251 Y N 3.129 123.238 120.300 -0.318 0.000 3.589 251 Y HA -0.270 4.280 4.550 -0.000 0.000 0.218 251 Y C 1.676 177.528 175.900 -0.080 0.000 1.234 251 Y CA 1.490 59.456 58.100 -0.223 0.000 1.576 251 Y CB -1.476 36.839 38.460 -0.243 0.000 1.487 251 Y HN 1.130 nan 8.280 nan 0.000 0.616 252 G N -1.955 106.860 108.800 0.026 0.000 2.212 252 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.266 252 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.266 252 G C -0.010 174.926 174.900 0.059 0.000 0.978 252 G CA 0.067 45.190 45.100 0.038 0.000 0.632 252 G HN 0.645 nan 8.290 nan 0.000 0.537 253 V N 1.828 121.799 119.914 0.094 0.000 2.406 253 V HA 0.578 4.697 4.120 -0.000 0.000 0.272 253 V C 0.617 176.759 176.094 0.080 0.000 1.043 253 V CA -0.072 62.285 62.300 0.094 0.000 0.915 253 V CB 1.550 33.448 31.823 0.124 0.000 0.988 253 V HN 0.313 nan 8.190 nan 0.000 0.466 254 S N 4.085 119.815 115.700 0.050 0.000 2.525 254 S HA 0.643 5.112 4.470 -0.000 0.000 0.278 254 S C -0.262 174.349 174.600 0.019 0.000 1.234 254 S CA -0.496 57.722 58.200 0.030 0.000 1.058 254 S CB 1.521 64.730 63.200 0.015 0.000 0.983 254 S HN 0.496 nan 8.310 nan 0.000 0.495 255 V N 3.600 123.513 119.914 -0.001 0.000 2.531 255 V HA 0.386 4.506 4.120 -0.000 0.000 0.301 255 V C -0.276 175.789 176.094 -0.049 0.000 1.034 255 V CA -0.857 61.430 62.300 -0.022 0.000 0.865 255 V CB 1.830 33.629 31.823 -0.040 0.000 0.995 255 V HN 0.648 nan 8.190 nan 0.000 0.424 256 V N 3.419 123.304 119.914 -0.047 0.000 2.498 256 V HA 0.498 4.618 4.120 -0.000 0.000 0.279 256 V C 1.127 177.166 176.094 -0.092 0.000 1.048 256 V CA -0.072 62.190 62.300 -0.063 0.000 0.967 256 V CB 1.400 33.193 31.823 -0.050 0.000 0.988 256 V HN 1.019 nan 8.190 nan 0.000 0.473 257 G N 3.790 112.517 108.800 -0.122 0.000 2.398 257 G HA2 0.379 4.339 3.960 -0.000 0.000 0.246 257 G HA3 0.379 4.339 3.960 -0.000 0.000 0.246 257 G C 0.651 175.477 174.900 -0.124 0.000 1.289 257 G CA -0.251 44.754 45.100 -0.158 0.000 0.869 257 G HN 0.998 nan 8.290 nan 0.000 0.543 258 I N 0.301 120.800 120.570 -0.119 0.000 4.057 258 I HA 0.518 4.688 4.170 -0.000 0.000 0.334 258 I C 0.884 176.943 176.117 -0.097 0.000 1.308 258 I CA 0.183 61.415 61.300 -0.112 0.000 1.125 258 I CB -0.131 37.793 38.000 -0.127 0.000 1.034 258 I HN 0.896 nan 8.210 nan 0.000 0.401 259 G N 3.018 111.760 108.800 -0.097 0.000 2.746 259 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.685 259 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.685 259 G C 0.616 175.498 174.900 -0.030 0.000 1.350 259 G CA -0.035 45.020 45.100 -0.074 0.000 0.837 259 G HN 0.666 nan 8.290 nan 0.000 0.564 260 R N 0.213 120.698 120.500 -0.025 0.000 2.083 260 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 260 R C 1.700 178.029 176.300 0.047 0.000 1.137 260 R CA 2.346 58.444 56.100 -0.003 0.000 0.951 260 R CB -0.603 29.649 30.300 -0.079 0.000 0.851 260 R HN 0.505 nan 8.270 nan 0.000 0.434 261 D N 0.606 121.033 120.400 0.044 0.000 2.092 261 D HA -0.104 4.536 4.640 -0.000 0.000 0.193 261 D C 1.869 178.252 176.300 0.138 0.000 0.994 261 D CA 1.848 55.900 54.000 0.086 0.000 0.828 261 D CB 0.088 40.920 40.800 0.053 0.000 0.963 261 D HN 0.347 nan 8.370 nan 0.000 0.450 262 K N -0.178 120.289 120.400 0.111 0.000 2.097 262 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 262 K C 2.020 178.760 176.600 0.234 0.000 1.050 262 K CA 0.450 56.838 56.287 0.169 0.000 0.938 262 K CB -0.186 32.316 32.500 0.004 0.000 0.718 262 K HN 0.101 nan 8.250 nan 0.000 0.442 263 L N 1.320 122.648 121.223 0.174 0.000 1.990 263 L HA -0.129 4.211 4.340 -0.000 0.000 0.213 263 L C 2.179 179.235 176.870 0.311 0.000 1.072 263 L CA 2.287 57.261 54.840 0.225 0.000 0.755 263 L CB -1.135 40.982 42.059 0.097 0.000 0.889 263 L HN 0.196 nan 8.230 nan 0.000 0.432 264 G N -1.059 107.894 108.800 0.255 0.000 2.446 264 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 264 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 264 G C 1.735 176.995 174.900 0.601 0.000 1.168 264 G CA 1.011 46.360 45.100 0.415 0.000 0.771 264 G HN 0.391 nan 8.290 nan 0.000 0.551 265 K N -0.134 120.544 120.400 0.463 0.000 2.057 265 K HA 0.105 4.425 4.320 -0.000 0.000 0.207 265 K C 2.423 179.262 176.600 0.398 0.000 1.049 265 K CA 0.768 57.310 56.287 0.425 0.000 0.931 265 K CB -0.253 32.440 32.500 0.321 0.000 0.714 265 K HN 0.372 nan 8.250 nan 0.000 0.440 266 I N -0.476 120.320 120.570 0.378 0.000 2.252 266 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 266 I C 1.618 177.857 176.117 0.203 0.000 1.102 266 I CA 1.043 62.505 61.300 0.271 0.000 1.385 266 I CB -0.147 38.001 38.000 0.247 0.000 1.064 266 I HN 0.081 nan 8.210 nan 0.000 0.414 267 F N -0.276 119.832 119.950 0.263 0.000 2.102 267 F HA -0.300 4.226 4.527 -0.000 0.000 0.298 267 F C 2.518 178.530 175.800 0.353 0.000 1.105 267 F CA 1.932 60.096 58.000 0.273 0.000 1.239 267 F CB -0.728 38.353 39.000 0.135 0.000 0.991 267 F HN 0.017 nan 8.300 nan 0.000 0.474 268 Y N 0.846 121.441 120.300 0.492 0.000 2.128 268 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 268 Y C 2.721 178.679 175.900 0.098 0.000 1.154 268 Y CA 2.001 60.219 58.100 0.196 0.000 1.149 268 Y CB -0.426 37.989 38.460 -0.076 0.000 0.976 268 Y HN -0.083 nan 8.280 nan 0.000 0.505 269 R N 0.094 120.729 120.500 0.226 0.000 2.081 269 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 269 R C 2.363 178.672 176.300 0.015 0.000 1.131 269 R CA 1.273 57.430 56.100 0.095 0.000 0.960 269 R CB -0.552 29.843 30.300 0.158 0.000 0.856 269 R HN 0.428 nan 8.270 nan 0.000 0.436 270 A N 1.170 124.031 122.820 0.068 0.000 1.877 270 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 270 A C 2.037 179.629 177.584 0.013 0.000 1.186 270 A CA 1.366 53.452 52.037 0.081 0.000 0.620 270 A CB -0.729 18.220 19.000 -0.085 0.000 0.822 270 A HN 0.390 nan 8.150 nan 0.000 0.443 271 L N 0.480 121.685 121.223 -0.030 0.000 2.012 271 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 271 L C 2.675 179.435 176.870 -0.183 0.000 1.073 271 L CA 3.153 57.946 54.840 -0.078 0.000 0.748 271 L CB -0.893 41.110 42.059 -0.093 0.000 0.891 271 L HN 0.577 nan 8.230 nan 0.000 0.431 272 T N -4.677 109.684 114.554 -0.323 0.000 3.054 272 T HA -0.006 4.344 4.350 -0.000 0.000 0.259 272 T C 1.578 176.121 174.700 -0.262 0.000 1.092 272 T CA 0.634 62.536 62.100 -0.330 0.000 1.121 272 T CB -0.013 68.552 68.868 -0.505 0.000 0.912 272 T HN 0.448 nan 8.240 nan 0.000 0.489 273 Q N -0.848 118.765 119.800 -0.313 0.000 2.422 273 Q HA 0.225 4.565 4.340 -0.000 0.000 0.255 273 Q C 0.905 176.579 176.000 -0.543 0.000 0.864 273 Q CA 0.533 56.041 55.803 -0.491 0.000 0.968 273 Q CB 0.406 28.637 28.738 -0.846 0.000 1.130 273 Q HN 0.655 nan 8.270 nan 0.000 0.556 274 Y N 0.015 120.274 120.300 -0.069 0.000 2.526 274 Y HA 0.288 4.838 4.550 -0.000 0.000 0.265 274 Y C 0.958 176.827 175.900 -0.051 0.000 1.092 274 Y CA -0.320 57.744 58.100 -0.060 0.000 1.277 274 Y CB 0.688 39.104 38.460 -0.073 0.000 1.228 274 Y HN -0.127 nan 8.280 nan 0.000 0.507 275 L N 1.387 122.658 121.223 0.080 0.000 2.417 275 L HA 0.307 4.646 4.340 -0.000 0.000 0.268 275 L C 0.762 177.651 176.870 0.032 0.000 1.158 275 L CA -0.200 54.672 54.840 0.053 0.000 0.819 275 L CB 0.838 42.925 42.059 0.047 0.000 1.112 275 L HN 0.156 nan 8.230 nan 0.000 0.458 276 T N -1.530 113.046 114.554 0.037 0.000 2.927 276 T HA 0.433 4.783 4.350 -0.000 0.000 0.286 276 T C -2.166 172.558 174.700 0.039 0.000 1.040 276 T CA -1.933 60.185 62.100 0.030 0.000 1.010 276 T CB 1.897 70.782 68.868 0.027 0.000 1.177 276 T HN 0.239 nan 8.240 nan 0.000 0.546 277 P HA 0.028 nan 4.420 nan 0.000 0.216 277 P C 0.998 178.332 177.300 0.057 0.000 1.150 277 P CA 1.097 64.223 63.100 0.044 0.000 0.837 277 P CB -0.016 31.704 31.700 0.033 0.000 0.786 278 T N -1.294 113.289 114.554 0.049 0.000 3.186 278 T HA 0.169 4.519 4.350 -0.000 0.000 0.257 278 T C 0.516 175.250 174.700 0.056 0.000 1.029 278 T CA -0.023 62.107 62.100 0.050 0.000 0.916 278 T CB -0.421 68.469 68.868 0.036 0.000 1.041 278 T HN -0.036 nan 8.240 nan 0.000 0.562 279 S N 3.725 119.464 115.700 0.066 0.000 2.549 279 S HA 0.124 4.594 4.470 -0.000 0.000 0.286 279 S C 0.704 175.371 174.600 0.112 0.000 1.314 279 S CA -0.423 57.822 58.200 0.075 0.000 1.062 279 S CB 0.173 63.419 63.200 0.077 0.000 0.865 279 S HN 0.705 nan 8.310 nan 0.000 0.498 280 N N 1.476 120.242 118.700 0.110 0.000 2.530 280 N HA 0.301 5.041 4.740 -0.000 0.000 0.283 280 N C 0.117 175.796 175.510 0.282 0.000 1.238 280 N CA -0.808 52.342 53.050 0.167 0.000 0.971 280 N CB 0.162 38.700 38.487 0.085 0.000 1.195 280 N HN 0.279 nan 8.380 nan 0.000 0.583 281 F N 0.411 120.386 119.950 0.041 0.000 2.126 281 F HA -0.156 4.371 4.527 -0.001 0.000 0.299 281 F C 3.020 178.784 175.800 -0.060 0.000 1.096 281 F CA 0.919 58.939 58.000 0.033 0.000 1.255 281 F CB -1.213 37.795 39.000 0.014 0.000 0.997 281 F HN 0.613 nan 8.300 nan 0.000 0.479 282 S N -0.453 115.298 115.700 0.085 0.000 2.368 282 S HA -0.214 4.255 4.470 -0.000 0.000 0.224 282 S C 1.942 176.491 174.600 -0.085 0.000 1.029 282 S CA 1.368 59.541 58.200 -0.046 0.000 0.988 282 S CB -0.255 62.912 63.200 -0.054 0.000 0.838 282 S HN 0.500 nan 8.310 nan 0.000 0.462 283 Q N 0.047 119.828 119.800 -0.033 0.000 2.167 283 Q HA -0.018 4.321 4.340 -0.000 0.000 0.202 283 Q C 2.177 178.118 176.000 -0.098 0.000 0.970 283 Q CA 1.375 57.143 55.803 -0.057 0.000 0.855 283 Q CB -0.305 28.428 28.738 -0.009 0.000 0.911 283 Q HN 0.559 nan 8.270 nan 0.000 0.438 284 L N 0.832 122.013 121.223 -0.071 0.000 2.046 284 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 284 L C 2.329 178.972 176.870 -0.379 0.000 1.077 284 L CA 1.745 56.513 54.840 -0.121 0.000 0.747 284 L CB -0.352 41.709 42.059 0.004 0.000 0.896 284 L HN 0.048 nan 8.230 nan 0.000 0.432 285 R N -0.246 119.903 120.500 -0.585 0.000 2.080 285 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 285 R C 2.196 178.137 176.300 -0.599 0.000 1.137 285 R CA 1.650 57.115 56.100 -1.057 0.000 0.943 285 R CB -0.591 29.191 30.300 -0.863 0.000 0.846 285 R HN 0.510 nan 8.270 nan 0.000 0.431 286 A N 0.820 123.418 122.820 -0.369 0.000 1.917 286 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 286 A C 2.396 179.783 177.584 -0.328 0.000 1.182 286 A CA 1.998 53.862 52.037 -0.288 0.000 0.633 286 A CB -0.883 17.992 19.000 -0.209 0.000 0.819 286 A HN 0.611 nan 8.150 nan 0.000 0.448 287 A N -0.226 122.413 122.820 -0.302 0.000 1.858 287 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 287 A C 2.548 179.955 177.584 -0.295 0.000 1.190 287 A CA 2.324 54.195 52.037 -0.275 0.000 0.617 287 A CB -1.143 17.800 19.000 -0.094 0.000 0.827 287 A HN 1.156 nan 8.150 nan 0.000 0.443 288 A N -0.811 121.804 122.820 -0.341 0.000 1.933 288 A HA 0.036 4.355 4.320 -0.000 0.000 0.218 288 A C 2.252 179.711 177.584 -0.207 0.000 1.175 288 A CA 1.765 53.606 52.037 -0.326 0.000 0.628 288 A CB -0.845 17.910 19.000 -0.407 0.000 0.814 288 A HN 0.363 nan 8.150 nan 0.000 0.444 289 V N -0.318 119.451 119.914 -0.242 0.000 2.270 289 V HA -0.269 3.850 4.120 -0.000 0.000 0.245 289 V C 2.748 178.745 176.094 -0.162 0.000 1.043 289 V CA 2.366 64.566 62.300 -0.167 0.000 1.014 289 V CB -0.703 31.010 31.823 -0.183 0.000 0.645 289 V HN 0.710 nan 8.190 nan 0.000 0.447 290 Q N 0.423 120.060 119.800 -0.271 0.000 2.096 290 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 290 Q C 2.263 178.129 176.000 -0.223 0.000 0.982 290 Q CA 2.439 58.035 55.803 -0.345 0.000 0.850 290 Q CB -0.447 27.907 28.738 -0.639 0.000 0.901 290 Q HN 0.640 nan 8.270 nan 0.000 0.422 291 S N 0.001 115.623 115.700 -0.130 0.000 2.356 291 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 291 S C 1.954 176.572 174.600 0.030 0.000 1.032 291 S CA 1.020 59.261 58.200 0.068 0.000 1.005 291 S CB -0.640 62.618 63.200 0.098 0.000 0.867 291 S HN 0.607 nan 8.310 nan 0.000 0.449 292 A N 1.260 124.106 122.820 0.043 0.000 1.930 292 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 292 A C 2.312 179.953 177.584 0.094 0.000 1.175 292 A CA 1.896 54.024 52.037 0.153 0.000 0.627 292 A CB -1.214 17.897 19.000 0.185 0.000 0.815 292 A HN 0.462 nan 8.150 nan 0.000 0.443 293 T N 0.204 114.770 114.554 0.021 0.000 2.777 293 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 293 T C 1.520 176.211 174.700 -0.015 0.000 1.040 293 T CA 1.492 63.597 62.100 0.007 0.000 1.141 293 T CB -0.413 68.436 68.868 -0.032 0.000 0.868 293 T HN 0.450 nan 8.240 nan 0.000 0.444 294 D N 1.178 121.564 120.400 -0.024 0.000 2.116 294 D HA -0.054 4.586 4.640 -0.000 0.000 0.193 294 D C 2.053 178.296 176.300 -0.095 0.000 0.998 294 D CA 0.992 54.980 54.000 -0.021 0.000 0.836 294 D CB -0.337 40.488 40.800 0.041 0.000 0.951 294 D HN 0.329 nan 8.370 nan 0.000 0.449 295 L N -1.495 119.602 121.223 -0.211 0.000 2.131 295 L HA -0.068 4.272 4.340 -0.000 0.000 0.206 295 L C 1.540 178.014 176.870 -0.661 0.000 1.087 295 L CA 0.872 55.404 54.840 -0.514 0.000 0.767 295 L CB -0.130 41.364 42.059 -0.942 0.000 0.917 295 L HN 0.097 nan 8.230 nan 0.000 0.441 296 Y N -0.968 119.348 120.300 0.028 0.000 2.471 296 Y HA 0.475 5.024 4.550 -0.000 0.000 0.249 296 Y C 1.000 176.907 175.900 0.012 0.000 1.116 296 Y CA -0.077 58.035 58.100 0.020 0.000 1.240 296 Y CB 0.932 39.405 38.460 0.021 0.000 1.251 296 Y HN 0.069 nan 8.280 nan 0.000 0.527 297 G N 0.734 109.591 108.800 0.095 0.000 2.788 297 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.686 297 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.686 297 G C 0.569 175.505 174.900 0.060 0.000 1.147 297 G CA -0.198 44.940 45.100 0.064 0.000 0.755 297 G HN 0.328 nan 8.290 nan 0.000 0.634 298 S N -0.441 115.277 115.700 0.030 0.000 2.419 298 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 298 S C 2.103 176.716 174.600 0.021 0.000 1.019 298 S CA 2.438 60.648 58.200 0.018 0.000 0.982 298 S CB -0.308 62.893 63.200 0.001 0.000 0.789 298 S HN 2.257 nan 8.310 nan 0.000 0.490 299 T N 0.304 114.874 114.554 0.026 0.000 3.206 299 T HA 0.336 4.686 4.350 -0.000 0.000 0.253 299 T C 0.584 175.300 174.700 0.028 0.000 1.042 299 T CA -0.055 62.057 62.100 0.021 0.000 0.931 299 T CB -0.429 68.448 68.868 0.015 0.000 1.029 299 T HN 0.492 nan 8.240 nan 0.000 0.564 300 S N 0.626 116.353 115.700 0.045 0.000 2.614 300 S HA 0.233 4.703 4.470 -0.000 0.000 0.265 300 S C 1.245 175.855 174.600 0.017 0.000 1.303 300 S CA -0.588 57.639 58.200 0.045 0.000 1.000 300 S CB 1.450 64.712 63.200 0.103 0.000 0.935 300 S HN 0.258 nan 8.310 nan 0.000 0.551 301 Q N 0.652 120.445 119.800 -0.012 0.000 2.167 301 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 301 Q C 1.591 177.567 176.000 -0.040 0.000 0.970 301 Q CA 1.960 57.745 55.803 -0.030 0.000 0.855 301 Q CB -0.529 28.178 28.738 -0.051 0.000 0.911 301 Q HN 0.857 nan 8.270 nan 0.000 0.438 302 E N -0.711 119.447 120.200 -0.071 0.000 2.058 302 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 302 E C 1.959 178.579 176.600 0.033 0.000 0.997 302 E CA 1.613 57.968 56.400 -0.076 0.000 0.801 302 E CB -0.360 29.193 29.700 -0.246 0.000 0.746 302 E HN 0.190 nan 8.360 nan 0.000 0.450 303 V N 0.783 120.734 119.914 0.063 0.000 2.407 303 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 303 V C 2.127 178.243 176.094 0.037 0.000 1.055 303 V CA 1.759 64.094 62.300 0.058 0.000 1.049 303 V CB -0.762 31.090 31.823 0.049 0.000 0.662 303 V HN 0.373 nan 8.190 nan 0.000 0.455 304 A N -0.595 122.239 122.820 0.024 0.000 1.858 304 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 304 A C 2.501 180.100 177.584 0.026 0.000 1.190 304 A CA 2.317 54.366 52.037 0.019 0.000 0.617 304 A CB -0.841 18.163 19.000 0.007 0.000 0.827 304 A HN 0.491 nan 8.150 nan 0.000 0.443 305 S N -0.478 115.231 115.700 0.015 0.000 2.383 305 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 305 S C 1.899 176.536 174.600 0.062 0.000 1.030 305 S CA 1.422 59.632 58.200 0.016 0.000 1.002 305 S CB -0.478 62.712 63.200 -0.015 0.000 0.829 305 S HN 0.351 nan 8.310 nan 0.000 0.467 306 V N 1.809 121.783 119.914 0.099 0.000 2.295 306 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 306 V C 2.241 178.480 176.094 0.242 0.000 1.049 306 V CA 1.700 64.115 62.300 0.193 0.000 1.024 306 V CB -0.575 31.345 31.823 0.162 0.000 0.648 306 V HN 0.428 nan 8.190 nan 0.000 0.447 307 K N -0.326 120.151 120.400 0.129 0.000 2.063 307 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 307 K C 2.331 179.014 176.600 0.138 0.000 1.048 307 K CA 1.742 58.098 56.287 0.115 0.000 0.928 307 K CB -0.250 32.281 32.500 0.051 0.000 0.713 307 K HN 0.492 nan 8.250 nan 0.000 0.442 308 Q N 0.188 120.047 119.800 0.098 0.000 2.030 308 Q HA -0.169 4.170 4.340 -0.000 0.000 0.204 308 Q C 2.207 178.255 176.000 0.080 0.000 0.986 308 Q CA 1.798 57.647 55.803 0.077 0.000 0.843 308 Q CB -0.235 28.530 28.738 0.045 0.000 0.904 308 Q HN 0.381 nan 8.270 nan 0.000 0.420 309 A N 0.213 123.069 122.820 0.060 0.000 1.873 309 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 309 A C 1.851 179.385 177.584 -0.084 0.000 1.193 309 A CA 1.565 53.583 52.037 -0.031 0.000 0.629 309 A CB -0.986 17.966 19.000 -0.079 0.000 0.826 309 A HN 0.375 nan 8.150 nan 0.000 0.447 310 F N 0.303 120.264 119.950 0.018 0.000 2.146 310 F HA -0.149 4.377 4.527 -0.000 0.000 0.298 310 F C 2.166 177.966 175.800 0.000 0.000 1.096 310 F CA 1.659 59.657 58.000 -0.003 0.000 1.275 310 F CB -0.271 38.713 39.000 -0.027 0.000 1.008 310 F HN 0.192 nan 8.300 nan 0.000 0.480 311 D N 0.060 120.564 120.400 0.174 0.000 2.144 311 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 311 D C 2.333 178.708 176.300 0.124 0.000 0.984 311 D CA 1.302 55.374 54.000 0.121 0.000 0.834 311 D CB -0.561 40.301 40.800 0.103 0.000 0.955 311 D HN 0.223 nan 8.370 nan 0.000 0.465 312 A N 0.582 123.481 122.820 0.131 0.000 1.940 312 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 312 A C 2.191 179.938 177.584 0.272 0.000 1.176 312 A CA 1.817 53.984 52.037 0.217 0.000 0.631 312 A CB -0.511 18.630 19.000 0.235 0.000 0.814 312 A HN 0.257 nan 8.150 nan 0.000 0.446 313 V N -3.908 116.056 119.914 0.084 0.000 3.596 313 V HA 0.538 4.658 4.120 -0.000 0.000 0.289 313 V C 1.237 177.037 176.094 -0.490 0.000 1.336 313 V CA 0.555 62.804 62.300 -0.085 0.000 1.137 313 V CB -0.900 30.891 31.823 -0.055 0.000 0.966 313 V HN 1.502 nan 8.190 nan 0.000 0.428 314 G N 0.248 108.867 108.800 -0.302 0.000 2.147 314 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.244 314 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.244 314 G C 0.010 174.858 174.900 -0.087 0.000 1.005 314 G CA 0.131 45.107 45.100 -0.205 0.000 0.713 314 G HN 0.916 nan 8.290 nan 0.000 0.515 315 V N 0.798 120.686 119.914 -0.044 0.000 2.318 315 V HA 0.626 4.746 4.120 -0.000 0.000 0.271 315 V C 0.541 176.644 176.094 0.015 0.000 1.030 315 V CA 0.492 62.758 62.300 -0.057 0.000 0.844 315 V CB 0.497 32.421 31.823 0.168 0.000 1.015 315 V HN 1.164 nan 8.190 nan 0.000 0.460 316 K N 0.000 120.361 120.400 -0.066 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 316 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543