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 2vjq_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGQLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGDSN SGMHLMIGIL AALEIRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGGG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.516 174.700 -0.307 0.000 1.109 2 T CA 0.000 62.014 62.100 -0.143 0.000 1.349 2 T CB 0.000 68.795 68.868 -0.122 0.000 0.612 3 K N 2.473 122.616 120.400 -0.429 0.000 2.156 3 K HA 0.517 4.838 4.320 0.001 0.000 0.250 3 K C -2.026 174.193 176.600 -0.634 0.000 0.955 3 K CA -2.581 53.184 56.287 -0.870 0.000 0.855 3 K CB 1.541 33.619 32.500 -0.704 0.000 1.101 3 K HN 0.217 nan 8.250 nan 0.000 0.434 4 P HA -0.147 nan 4.420 nan 0.000 0.216 4 P C 0.510 177.669 177.300 -0.235 0.000 1.150 4 P CA 1.370 64.227 63.100 -0.404 0.000 0.843 4 P CB 0.226 31.697 31.700 -0.381 0.000 0.787 5 L N -1.982 119.109 121.223 -0.220 0.000 2.857 5 L HA 0.205 4.546 4.340 0.001 0.000 0.249 5 L C -0.034 176.772 176.870 -0.106 0.000 1.172 5 L CA -0.466 54.302 54.840 -0.120 0.000 0.980 5 L CB -0.350 41.660 42.059 -0.081 0.000 1.299 5 L HN -0.181 nan 8.230 nan 0.000 0.535 6 D N 1.761 122.077 120.400 -0.140 0.000 2.586 6 D HA 0.173 4.814 4.640 0.001 0.000 0.234 6 D C 1.340 177.598 176.300 -0.071 0.000 1.132 6 D CA 1.654 55.591 54.000 -0.105 0.000 0.860 6 D CB 0.942 41.669 40.800 -0.121 0.000 1.159 6 D HN 0.375 nan 8.370 nan 0.000 0.490 7 G N 2.303 111.072 108.800 -0.053 0.000 2.199 7 G HA2 -0.240 3.721 3.960 0.001 0.000 0.254 7 G HA3 -0.240 3.721 3.960 0.001 0.000 0.254 7 G C 0.344 175.224 174.900 -0.034 0.000 0.982 7 G CA -0.365 44.712 45.100 -0.038 0.000 0.632 7 G HN 0.491 nan 8.290 nan 0.000 0.529 8 I N 1.680 122.227 120.570 -0.039 0.000 2.337 8 I HA 0.211 4.382 4.170 0.001 0.000 0.291 8 I C 0.493 176.590 176.117 -0.033 0.000 1.046 8 I CA -0.735 60.545 61.300 -0.033 0.000 1.324 8 I CB 0.606 38.586 38.000 -0.034 0.000 1.409 8 I HN 0.308 nan 8.210 nan 0.000 0.494 9 N N 5.846 124.528 118.700 -0.030 0.000 2.414 9 N HA 0.361 5.102 4.740 0.001 0.000 0.256 9 N C -1.115 174.376 175.510 -0.031 0.000 1.029 9 N CA -0.409 52.621 53.050 -0.032 0.000 0.948 9 N CB 1.015 39.485 38.487 -0.029 0.000 1.102 9 N HN 0.312 nan 8.380 nan 0.000 0.496 10 V N 4.480 124.369 119.914 -0.041 0.000 2.357 10 V HA 0.256 4.377 4.120 0.001 0.000 0.284 10 V C -0.184 175.865 176.094 -0.075 0.000 1.018 10 V CA -0.845 61.429 62.300 -0.043 0.000 0.841 10 V CB 1.023 32.821 31.823 -0.040 0.000 0.991 10 V HN 0.576 nan 8.190 nan 0.000 0.437 11 L N 4.856 126.032 121.223 -0.078 0.000 2.342 11 L HA 0.464 4.805 4.340 0.001 0.000 0.285 11 L C -0.171 176.558 176.870 -0.235 0.000 1.095 11 L CA 0.366 55.096 54.840 -0.183 0.000 0.843 11 L CB 0.435 42.414 42.059 -0.132 0.000 1.201 11 L HN 0.683 nan 8.230 nan 0.000 0.445 12 D N 3.883 124.099 120.400 -0.307 0.000 2.427 12 D HA 0.170 4.811 4.640 0.001 0.000 0.226 12 D C 0.179 176.305 176.300 -0.289 0.000 1.076 12 D CA -0.187 53.696 54.000 -0.195 0.000 0.849 12 D CB 0.400 41.132 40.800 -0.113 0.000 1.052 12 D HN 0.393 nan 8.370 nan 0.000 0.515 13 F N 1.124 121.041 119.950 -0.056 0.000 2.765 13 F HA 0.089 4.617 4.527 0.001 0.000 0.302 13 F C 1.557 177.256 175.800 -0.169 0.000 1.111 13 F CA -0.248 57.702 58.000 -0.083 0.000 1.359 13 F CB -0.077 38.856 39.000 -0.111 0.000 1.097 13 F HN 0.199 nan 8.300 nan 0.000 0.577 14 T N -1.136 113.433 114.554 0.026 0.000 2.868 14 T HA 0.445 4.796 4.350 0.001 0.000 0.292 14 T C -0.414 174.351 174.700 0.109 0.000 1.028 14 T CA -0.336 61.763 62.100 -0.003 0.000 1.059 14 T CB 0.905 69.745 68.868 -0.047 0.000 0.991 14 T HN 0.515 nan 8.240 nan 0.000 0.531 15 H N -1.514 117.488 119.070 -0.114 0.000 2.960 15 H HA 0.712 5.269 4.556 0.001 0.000 0.323 15 H C 0.085 175.328 175.328 -0.143 0.000 1.326 15 H CA -1.077 54.916 56.048 -0.090 0.000 1.124 15 H CB 0.701 30.435 29.762 -0.047 0.000 1.853 15 H HN 0.609 nan 8.280 nan 0.000 0.536 16 V N -1.600 118.183 119.914 -0.218 0.000 0.689 16 V HA -0.420 3.701 4.120 0.001 0.000 0.092 16 V C 1.416 177.227 176.094 -0.471 0.000 0.799 16 V CA 1.736 63.803 62.300 -0.388 0.000 3.102 16 V CB -1.841 29.768 31.823 -0.357 0.000 0.201 16 V HN 1.057 nan 8.190 nan 0.000 0.113 17 Q N -0.953 118.609 119.800 -0.397 0.000 2.620 17 Q HA 0.415 4.756 4.340 0.001 0.000 0.232 17 Q C 1.960 177.838 176.000 -0.205 0.000 0.836 17 Q CA 1.022 56.536 55.803 -0.482 0.000 0.938 17 Q CB 0.532 29.025 28.738 -0.407 0.000 1.242 17 Q HN 0.976 nan 8.270 nan 0.000 0.624 18 A N 0.915 123.656 122.820 -0.131 0.000 1.851 18 A HA -0.116 4.205 4.320 0.001 0.000 0.216 18 A C 2.135 179.696 177.584 -0.037 0.000 1.195 18 A CA 2.026 54.032 52.037 -0.052 0.000 0.622 18 A CB -1.516 17.448 19.000 -0.061 0.000 0.831 18 A HN 0.570 nan 8.150 nan 0.000 0.444 19 G N -0.368 108.382 108.800 -0.083 0.000 2.421 19 G HA2 -0.095 3.866 3.960 0.001 0.000 0.216 19 G HA3 -0.095 3.866 3.960 0.001 0.000 0.216 19 G C -0.313 174.565 174.900 -0.037 0.000 1.171 19 G CA 1.243 46.304 45.100 -0.065 0.000 0.775 19 G HN 0.502 nan 8.290 nan 0.000 0.543 20 P HA -0.019 nan 4.420 nan 0.000 0.218 20 P C 2.141 179.481 177.300 0.068 0.000 1.148 20 P CA 1.765 64.863 63.100 -0.002 0.000 0.822 20 P CB -0.085 31.603 31.700 -0.021 0.000 0.784 21 A N -0.910 122.008 122.820 0.162 0.000 1.902 21 A HA -0.273 4.048 4.320 0.001 0.000 0.217 21 A C 2.480 180.077 177.584 0.021 0.000 1.181 21 A CA 1.895 54.037 52.037 0.175 0.000 0.623 21 A CB -1.847 17.318 19.000 0.274 0.000 0.818 21 A HN 0.310 nan 8.150 nan 0.000 0.443 22 C N -0.171 119.143 119.300 0.022 0.000 2.413 22 C HA -0.133 4.328 4.460 0.001 0.000 0.278 22 C C 3.252 178.224 174.990 -0.031 0.000 1.224 22 C CA 2.516 61.538 59.018 0.006 0.000 1.732 22 C CB -1.436 26.309 27.740 0.009 0.000 2.050 22 C HN 0.749 nan 8.230 nan 0.000 0.463 23 T N -1.276 113.252 114.554 -0.043 0.000 2.867 23 T HA -0.223 4.128 4.350 0.001 0.000 0.268 23 T C 1.899 176.529 174.700 -0.116 0.000 1.057 23 T CA 1.841 63.904 62.100 -0.061 0.000 1.136 23 T CB -0.727 68.111 68.868 -0.051 0.000 0.874 23 T HN 0.811 nan 8.240 nan 0.000 0.466 24 Q N 0.004 119.696 119.800 -0.180 0.000 2.061 24 Q HA -0.145 4.196 4.340 0.001 0.000 0.204 24 Q C 2.339 177.982 176.000 -0.595 0.000 0.984 24 Q CA 1.730 57.302 55.803 -0.385 0.000 0.846 24 Q CB -0.278 28.180 28.738 -0.466 0.000 0.902 24 Q HN 0.483 nan 8.270 nan 0.000 0.421 25 M N -0.086 119.264 119.600 -0.417 0.000 2.159 25 M HA -0.104 4.377 4.480 0.001 0.000 0.263 25 M C 1.822 178.129 176.300 0.011 0.000 1.063 25 M CA 1.577 56.744 55.300 -0.223 0.000 1.110 25 M CB -0.079 32.530 32.600 0.014 0.000 1.374 25 M HN 0.296 nan 8.290 nan 0.000 0.411 26 M N -1.197 118.392 119.600 -0.018 0.000 2.117 26 M HA -0.106 4.374 4.480 0.001 0.000 0.262 26 M C 2.147 178.464 176.300 0.028 0.000 1.065 26 M CA 1.745 57.052 55.300 0.012 0.000 1.114 26 M CB -1.167 31.425 32.600 -0.014 0.000 1.361 26 M HN 0.490 nan 8.290 nan 0.000 0.408 27 G N 0.034 108.831 108.800 -0.004 0.000 2.440 27 G HA2 -0.208 3.753 3.960 0.001 0.000 0.218 27 G HA3 -0.208 3.753 3.960 0.001 0.000 0.218 27 G C 1.178 176.218 174.900 0.233 0.000 1.154 27 G CA 0.585 45.722 45.100 0.060 0.000 0.767 27 G HN 0.274 nan 8.290 nan 0.000 0.552 28 F N 0.806 120.787 119.950 0.052 0.000 2.216 28 F HA 0.092 4.620 4.527 0.002 0.000 0.300 28 F C 2.372 178.255 175.800 0.138 0.000 1.085 28 F CA 0.206 58.261 58.000 0.091 0.000 1.326 28 F CB -0.574 38.494 39.000 0.114 0.000 1.027 28 F HN 0.069 nan 8.300 nan 0.000 0.497 29 L N -1.077 120.326 121.223 0.301 0.000 2.627 29 L HA 0.263 4.604 4.340 0.001 0.000 0.232 29 L C 1.568 178.394 176.870 -0.073 0.000 1.150 29 L CA 0.744 55.663 54.840 0.132 0.000 0.917 29 L CB -0.699 41.419 42.059 0.099 0.000 1.104 29 L HN 0.372 nan 8.230 nan 0.000 0.445 30 G N -0.259 108.538 108.800 -0.005 0.000 2.192 30 G HA2 -0.193 3.767 3.960 0.001 0.000 0.193 30 G HA3 -0.193 3.767 3.960 0.001 0.000 0.193 30 G C 0.415 175.288 174.900 -0.044 0.000 0.999 30 G CA -0.154 44.910 45.100 -0.060 0.000 0.659 30 G HN 0.436 nan 8.290 nan 0.000 0.503 31 A N 0.191 122.997 122.820 -0.024 0.000 2.445 31 A HA 0.531 4.852 4.320 0.001 0.000 0.242 31 A C 0.607 178.174 177.584 -0.028 0.000 1.075 31 A CA 0.551 52.570 52.037 -0.030 0.000 0.777 31 A CB 0.164 19.148 19.000 -0.026 0.000 1.013 31 A HN 0.691 nan 8.150 nan 0.000 0.493 32 N N 2.333 121.011 118.700 -0.037 0.000 2.482 32 N HA 0.292 5.033 4.740 0.001 0.000 0.242 32 N C -1.130 174.349 175.510 -0.051 0.000 1.100 32 N CA -0.329 52.695 53.050 -0.043 0.000 0.946 32 N CB 0.328 38.790 38.487 -0.042 0.000 1.227 32 N HN 0.301 nan 8.380 nan 0.000 0.508 33 V N 5.715 125.596 119.914 -0.056 0.000 2.364 33 V HA 0.323 4.444 4.120 0.001 0.000 0.272 33 V C 0.443 176.487 176.094 -0.082 0.000 1.036 33 V CA -0.507 61.753 62.300 -0.066 0.000 0.880 33 V CB 1.002 32.790 31.823 -0.059 0.000 0.991 33 V HN 0.529 nan 8.190 nan 0.000 0.460 34 I N 5.253 125.766 120.570 -0.094 0.000 2.337 34 I HA 0.343 4.514 4.170 0.001 0.000 0.285 34 I C 0.386 176.427 176.117 -0.127 0.000 1.041 34 I CA -0.336 60.902 61.300 -0.103 0.000 1.199 34 I CB 0.992 38.930 38.000 -0.104 0.000 1.370 34 I HN 0.524 nan 8.210 nan 0.000 0.470 35 K N 7.800 128.151 120.400 -0.082 0.000 2.310 35 K HA 0.398 4.719 4.320 0.001 0.000 0.290 35 K C -0.414 176.142 176.600 -0.073 0.000 1.077 35 K CA -0.431 55.815 56.287 -0.068 0.000 0.922 35 K CB 0.532 33.039 32.500 0.012 0.000 1.057 35 K HN 0.566 nan 8.250 nan 0.000 0.479 36 I N 4.879 125.353 120.570 -0.160 0.000 2.379 36 I HA 0.060 4.231 4.170 0.001 0.000 0.290 36 I C 0.204 176.319 176.117 -0.003 0.000 1.063 36 I CA 0.149 61.374 61.300 -0.124 0.000 1.351 36 I CB 0.664 38.495 38.000 -0.282 0.000 1.410 36 I HN 0.532 nan 8.210 nan 0.000 0.505 37 E N 6.084 126.296 120.200 0.021 0.000 2.227 37 E HA 0.382 4.733 4.350 0.001 0.000 0.268 37 E C -0.437 176.183 176.600 0.033 0.000 0.907 37 E CA -1.106 55.315 56.400 0.035 0.000 0.786 37 E CB 2.259 31.976 29.700 0.028 0.000 1.191 37 E HN 0.425 nan 8.360 nan 0.000 0.411 38 R N 2.457 122.973 120.500 0.027 0.000 2.484 38 R HA 0.030 4.370 4.340 0.001 0.000 0.293 38 R C 0.100 176.403 176.300 0.005 0.000 1.023 38 R CA 0.020 56.132 56.100 0.020 0.000 1.037 38 R CB 0.437 30.738 30.300 0.002 0.000 0.951 38 R HN 0.473 nan 8.270 nan 0.000 0.418 39 R N 2.235 122.740 120.500 0.008 0.000 2.502 39 R HA -0.054 4.287 4.340 0.001 0.000 0.292 39 R C 0.768 177.067 176.300 -0.001 0.000 0.998 39 R CA 1.577 57.680 56.100 0.004 0.000 1.056 39 R CB 0.168 30.471 30.300 0.006 0.000 0.939 39 R HN 0.965 nan 8.270 nan 0.000 0.411 40 G N 1.766 110.563 108.800 -0.005 0.000 2.217 40 G HA2 -0.351 3.610 3.960 0.001 0.000 0.246 40 G HA3 -0.351 3.610 3.960 0.001 0.000 0.246 40 G C 0.455 175.342 174.900 -0.021 0.000 0.990 40 G CA 0.580 45.674 45.100 -0.009 0.000 0.627 40 G HN 0.744 nan 8.290 nan 0.000 0.522 41 S N -1.515 114.168 115.700 -0.028 0.000 3.448 41 S HA 0.574 5.045 4.470 0.001 0.000 0.254 41 S C 2.051 176.616 174.600 -0.059 0.000 1.102 41 S CA 1.422 59.598 58.200 -0.040 0.000 0.797 41 S CB 0.665 63.847 63.200 -0.030 0.000 0.891 41 S HN 2.460 nan 8.310 nan 0.000 0.474 42 G N 2.356 111.128 108.800 -0.046 0.000 2.645 42 G HA2 -0.174 3.787 3.960 0.001 0.000 0.246 42 G HA3 -0.174 3.787 3.960 0.001 0.000 0.246 42 G C -0.807 174.063 174.900 -0.050 0.000 1.322 42 G CA 0.046 45.117 45.100 -0.048 0.000 0.898 42 G HN 0.659 nan 8.290 nan 0.000 0.573 43 D N 1.016 121.401 120.400 -0.025 0.000 2.472 43 D HA 0.251 4.892 4.640 0.001 0.000 0.248 43 D C 2.030 178.315 176.300 -0.025 0.000 1.174 43 D CA 0.445 54.462 54.000 0.030 0.000 0.883 43 D CB 0.648 41.542 40.800 0.157 0.000 1.149 43 D HN 0.632 nan 8.370 nan 0.000 0.488 44 M N 2.339 121.936 119.600 -0.005 0.000 2.337 44 M HA -0.183 4.298 4.480 0.001 0.000 0.261 44 M C 1.707 177.961 176.300 -0.077 0.000 1.067 44 M CA 2.034 57.313 55.300 -0.036 0.000 1.074 44 M CB -1.354 31.240 32.600 -0.010 0.000 1.395 44 M HN 0.304 nan 8.290 nan 0.000 0.431 45 T N -1.984 112.494 114.554 -0.126 0.000 2.915 45 T HA -0.024 4.327 4.350 0.001 0.000 0.269 45 T C 1.846 176.544 174.700 -0.004 0.000 1.071 45 T CA 1.211 63.189 62.100 -0.203 0.000 1.132 45 T CB -0.483 68.099 68.868 -0.477 0.000 0.878 45 T HN 0.566 nan 8.240 nan 0.000 0.479 46 R N 1.085 121.544 120.500 -0.069 0.000 2.113 46 R HA -0.037 4.303 4.340 0.001 0.000 0.244 46 R C 2.691 178.947 176.300 -0.072 0.000 1.142 46 R CA 1.632 57.614 56.100 -0.197 0.000 0.953 46 R CB -0.739 29.310 30.300 -0.419 0.000 0.860 46 R HN 0.565 nan 8.270 nan 0.000 0.438 47 G N -0.339 108.430 108.800 -0.052 0.000 3.141 47 G HA2 -0.069 3.892 3.960 0.001 0.000 0.218 47 G HA3 -0.069 3.892 3.960 0.001 0.000 0.218 47 G C 0.026 174.939 174.900 0.021 0.000 1.170 47 G CA -0.347 44.742 45.100 -0.018 0.000 0.769 47 G HN 0.135 nan 8.290 nan 0.000 0.546 48 Q N 0.515 120.348 119.800 0.055 0.000 2.322 48 Q HA 0.522 4.863 4.340 0.001 0.000 0.256 48 Q C 0.690 176.774 176.000 0.140 0.000 0.960 48 Q CA -0.491 55.376 55.803 0.107 0.000 0.934 48 Q CB 0.296 29.137 28.738 0.171 0.000 1.200 48 Q HN 0.228 nan 8.270 nan 0.000 0.435 49 L N 3.511 124.788 121.223 0.090 0.000 3.660 49 L HA -0.339 4.002 4.340 0.001 0.000 0.440 49 L C -0.318 176.594 176.870 0.070 0.000 1.262 49 L CA 0.173 55.054 54.840 0.069 0.000 0.837 49 L CB -1.435 40.660 42.059 0.059 0.000 1.689 49 L HN 0.748 nan 8.230 nan 0.000 0.890 50 Q N 0.964 120.799 119.800 0.060 0.000 2.361 50 Q HA -0.007 4.334 4.340 0.001 0.000 0.276 50 Q C 1.361 177.386 176.000 0.041 0.000 1.022 50 Q CA 0.639 56.473 55.803 0.052 0.000 0.898 50 Q CB 0.589 29.348 28.738 0.035 0.000 1.246 50 Q HN 0.415 nan 8.270 nan 0.000 0.410 51 D N 1.332 121.757 120.400 0.041 0.000 2.346 51 D HA 0.002 4.643 4.640 0.001 0.000 0.206 51 D C -0.074 176.245 176.300 0.031 0.000 1.001 51 D CA 0.542 54.563 54.000 0.035 0.000 0.871 51 D CB 0.626 41.449 40.800 0.038 0.000 0.943 51 D HN 0.194 nan 8.370 nan 0.000 0.518 52 K N 1.076 121.494 120.400 0.030 0.000 2.443 52 K HA 0.393 4.714 4.320 0.001 0.000 0.252 52 K C -2.909 173.703 176.600 0.020 0.000 0.933 52 K CA -2.021 54.281 56.287 0.025 0.000 0.792 52 K CB 2.884 35.400 32.500 0.027 0.000 1.185 52 K HN -0.195 nan 8.250 nan 0.000 0.425 53 P HA -0.018 nan 4.420 nan 0.000 0.267 53 P C -0.206 177.098 177.300 0.007 0.000 1.205 53 P CA 0.410 63.516 63.100 0.010 0.000 0.765 53 P CB 0.306 32.011 31.700 0.009 0.000 0.828 54 N N 0.414 119.115 118.700 0.001 0.000 2.741 54 N HA -0.153 4.588 4.740 0.001 0.000 0.251 54 N C -1.181 174.325 175.510 -0.007 0.000 1.112 54 N CA 0.058 53.104 53.050 -0.007 0.000 0.750 54 N CB -0.560 37.923 38.487 -0.006 0.000 1.119 54 N HN 0.127 nan 8.380 nan 0.000 0.561 55 V N 1.242 121.157 119.914 0.002 0.000 2.495 55 V HA 0.272 4.393 4.120 0.001 0.000 0.298 55 V C 0.110 176.208 176.094 0.007 0.000 1.031 55 V CA -0.829 61.477 62.300 0.009 0.000 0.871 55 V CB 1.736 33.574 31.823 0.024 0.000 0.988 55 V HN 0.080 nan 8.190 nan 0.000 0.432 56 D N 2.939 123.338 120.400 -0.002 0.000 2.583 56 D HA 0.035 4.676 4.640 0.001 0.000 0.232 56 D C 0.740 177.091 176.300 0.085 0.000 1.128 56 D CA 0.436 54.434 54.000 -0.003 0.000 0.859 56 D CB 0.913 41.716 40.800 0.005 0.000 1.169 56 D HN 0.754 nan 8.370 nan 0.000 0.481 57 S N 1.820 117.587 115.700 0.112 0.000 2.589 57 S HA 0.071 4.542 4.470 0.001 0.000 0.265 57 S C 1.595 176.292 174.600 0.163 0.000 1.342 57 S CA -0.674 57.608 58.200 0.138 0.000 1.005 57 S CB 0.736 64.037 63.200 0.169 0.000 0.909 57 S HN 0.456 nan 8.310 nan 0.000 0.555 58 L N 0.592 121.881 121.223 0.109 0.000 2.191 58 L HA -0.067 4.274 4.340 0.001 0.000 0.212 58 L C 2.286 179.276 176.870 0.200 0.000 1.103 58 L CA 1.362 56.238 54.840 0.060 0.000 0.769 58 L CB -0.593 41.488 42.059 0.036 0.000 0.908 58 L HN 0.848 nan 8.230 nan 0.000 0.438 59 Y N -0.416 119.957 120.300 0.122 0.000 2.128 59 Y HA -0.404 4.147 4.550 0.001 0.000 0.284 59 Y C 2.572 178.622 175.900 0.250 0.000 1.154 59 Y CA 1.637 59.849 58.100 0.187 0.000 1.149 59 Y CB -0.082 38.438 38.460 0.101 0.000 0.976 59 Y HN 0.167 nan 8.280 nan 0.000 0.505 60 F N 1.032 121.099 119.950 0.196 0.000 2.084 60 F HA -0.240 4.288 4.527 0.001 0.000 0.296 60 F C 2.721 178.596 175.800 0.126 0.000 1.111 60 F CA 2.251 60.301 58.000 0.083 0.000 1.224 60 F CB -0.780 38.230 39.000 0.017 0.000 0.991 60 F HN 0.070 nan 8.300 nan 0.000 0.471 61 T N -1.091 113.465 114.554 0.003 0.000 2.788 61 T HA -0.246 4.105 4.350 0.001 0.000 0.268 61 T C 1.839 176.469 174.700 -0.117 0.000 1.044 61 T CA 1.752 63.748 62.100 -0.173 0.000 1.139 61 T CB -0.703 67.991 68.868 -0.290 0.000 0.867 61 T HN 0.409 nan 8.240 nan 0.000 0.454 62 M N -0.390 119.195 119.600 -0.025 0.000 2.630 62 M HA 0.263 4.744 4.480 0.001 0.000 0.254 62 M C 0.731 176.883 176.300 -0.247 0.000 1.092 62 M CA 0.984 56.270 55.300 -0.023 0.000 1.087 62 M CB -0.156 32.426 32.600 -0.030 0.000 1.453 62 M HN 0.224 nan 8.290 nan 0.000 0.509 63 F N -0.825 119.069 119.950 -0.095 0.000 2.682 63 F HA 0.213 4.741 4.527 0.002 0.000 0.308 63 F C 1.081 176.721 175.800 -0.268 0.000 1.093 63 F CA 0.003 57.917 58.000 -0.144 0.000 1.244 63 F CB 0.405 39.351 39.000 -0.090 0.000 1.052 63 F HN 0.105 nan 8.300 nan 0.000 0.573 64 N N -0.811 117.732 118.700 -0.261 0.000 2.305 64 N HA 0.137 4.878 4.740 0.001 0.000 0.248 64 N C -0.553 174.838 175.510 -0.199 0.000 1.290 64 N CA 0.084 52.919 53.050 -0.358 0.000 0.873 64 N CB 0.482 38.455 38.487 -0.857 0.000 1.261 64 N HN 0.018 nan 8.380 nan 0.000 0.504 65 C N 1.337 120.608 119.300 -0.048 0.000 2.700 65 C HA 0.068 4.529 4.460 0.001 0.000 0.397 65 C C 1.325 176.393 174.990 0.129 0.000 1.301 65 C CA 0.100 59.187 59.018 0.114 0.000 2.219 65 C CB -0.626 27.285 27.740 0.284 0.000 2.699 65 C HN 0.573 nan 8.230 nan 0.000 0.669 66 N N 0.316 119.104 118.700 0.146 0.000 2.735 66 N HA -0.174 4.567 4.740 0.001 0.000 0.248 66 N C -0.964 174.559 175.510 0.021 0.000 1.083 66 N CA 1.212 54.331 53.050 0.114 0.000 0.703 66 N CB -0.956 37.678 38.487 0.245 0.000 1.005 66 N HN 0.733 nan 8.380 nan 0.000 0.550 67 K N -0.045 120.348 120.400 -0.012 0.000 2.435 67 K HA 0.540 4.861 4.320 0.001 0.000 0.251 67 K C -0.292 176.244 176.600 -0.108 0.000 0.954 67 K CA -0.777 55.478 56.287 -0.053 0.000 0.820 67 K CB 2.382 34.860 32.500 -0.036 0.000 1.292 67 K HN -0.008 nan 8.250 nan 0.000 0.436 68 R N 0.502 120.897 120.500 -0.174 0.000 2.589 68 R HA 0.338 4.678 4.340 0.001 0.000 0.293 68 R C -0.757 175.534 176.300 -0.015 0.000 0.963 68 R CA -0.679 55.225 56.100 -0.326 0.000 0.905 68 R CB 2.086 32.071 30.300 -0.524 0.000 1.144 68 R HN 0.464 nan 8.270 nan 0.000 0.459 69 S N 3.240 119.065 115.700 0.209 0.000 2.437 69 S HA 0.482 4.953 4.470 0.001 0.000 0.305 69 S C -0.521 174.168 174.600 0.148 0.000 1.109 69 S CA -0.733 57.573 58.200 0.177 0.000 1.099 69 S CB 0.544 63.869 63.200 0.209 0.000 1.004 69 S HN 0.548 nan 8.310 nan 0.000 0.475 70 I N 3.744 124.355 120.570 0.069 0.000 2.465 70 I HA 0.522 4.693 4.170 0.001 0.000 0.291 70 I C -0.563 175.566 176.117 0.020 0.000 1.014 70 I CA -0.590 60.735 61.300 0.042 0.000 1.093 70 I CB 1.654 39.662 38.000 0.014 0.000 1.267 70 I HN 0.629 nan 8.210 nan 0.000 0.431 71 E N 6.292 126.501 120.200 0.016 0.000 2.301 71 E HA 0.508 4.858 4.350 0.001 0.000 0.275 71 E C -1.422 175.174 176.600 -0.007 0.000 1.030 71 E CA -0.597 55.807 56.400 0.007 0.000 0.852 71 E CB 2.084 31.790 29.700 0.010 0.000 1.060 71 E HN 0.357 nan 8.360 nan 0.000 0.401 72 L N 2.548 123.775 121.223 0.007 0.000 2.482 72 L HA 0.281 4.622 4.340 0.001 0.000 0.263 72 L C -1.650 175.236 176.870 0.026 0.000 0.957 72 L CA -0.558 54.289 54.840 0.012 0.000 0.836 72 L CB 2.152 44.227 42.059 0.026 0.000 1.324 72 L HN 0.365 nan 8.230 nan 0.000 0.406 73 D N 4.475 124.887 120.400 0.021 0.000 2.396 73 D HA 0.287 4.928 4.640 0.001 0.000 0.225 73 D C 0.610 176.936 176.300 0.043 0.000 1.121 73 D CA -0.137 53.878 54.000 0.026 0.000 0.853 73 D CB 1.069 41.877 40.800 0.014 0.000 1.043 73 D HN 0.626 nan 8.370 nan 0.000 0.500 74 M N 2.338 121.972 119.600 0.057 0.000 2.595 74 M HA 0.035 4.516 4.480 0.001 0.000 0.248 74 M C 1.508 177.850 176.300 0.070 0.000 1.119 74 M CA 0.505 55.858 55.300 0.088 0.000 1.079 74 M CB 0.384 33.048 32.600 0.106 0.000 1.472 74 M HN 0.131 nan 8.290 nan 0.000 0.501 75 K N 0.138 120.558 120.400 0.034 0.000 2.418 75 K HA 0.011 4.332 4.320 0.001 0.000 0.195 75 K C 0.859 177.472 176.600 0.022 0.000 1.035 75 K CA 0.643 56.941 56.287 0.018 0.000 1.003 75 K CB -0.090 32.411 32.500 0.001 0.000 0.793 75 K HN 0.363 nan 8.250 nan 0.000 0.494 76 T N -1.537 113.036 114.554 0.032 0.000 2.909 76 T HA 0.206 4.557 4.350 0.001 0.000 0.286 76 T C -2.194 172.530 174.700 0.040 0.000 1.002 76 T CA -2.148 59.968 62.100 0.027 0.000 1.074 76 T CB 1.631 70.513 68.868 0.023 0.000 0.984 76 T HN -0.263 nan 8.240 nan 0.000 0.495 77 P HA -0.059 nan 4.420 nan 0.000 0.216 77 P C 1.107 178.437 177.300 0.050 0.000 1.150 77 P CA 0.986 64.106 63.100 0.032 0.000 0.837 77 P CB 0.107 31.816 31.700 0.016 0.000 0.786 78 E N -0.703 119.521 120.200 0.040 0.000 2.106 78 E HA -0.064 4.286 4.350 0.001 0.000 0.192 78 E C 2.292 178.925 176.600 0.056 0.000 0.984 78 E CA 1.438 57.862 56.400 0.041 0.000 0.806 78 E CB -1.333 28.381 29.700 0.023 0.000 0.750 78 E HN 0.214 nan 8.360 nan 0.000 0.458 79 G N 1.191 110.028 108.800 0.061 0.000 2.421 79 G HA2 -0.288 3.673 3.960 0.001 0.000 0.216 79 G HA3 -0.288 3.673 3.960 0.001 0.000 0.216 79 G C 1.347 176.332 174.900 0.141 0.000 1.171 79 G CA 0.752 45.900 45.100 0.080 0.000 0.775 79 G HN 0.158 nan 8.290 nan 0.000 0.543 80 K N 0.191 120.701 120.400 0.184 0.000 2.147 80 K HA -0.089 4.231 4.320 0.001 0.000 0.205 80 K C 2.340 179.136 176.600 0.327 0.000 1.049 80 K CA 1.299 57.786 56.287 0.334 0.000 0.936 80 K CB -0.040 32.609 32.500 0.248 0.000 0.722 80 K HN 0.310 nan 8.250 nan 0.000 0.446 81 E N 1.560 121.871 120.200 0.186 0.000 2.106 81 E HA -0.123 4.228 4.350 0.001 0.000 0.192 81 E C 1.759 178.439 176.600 0.132 0.000 0.984 81 E CA 1.103 57.594 56.400 0.151 0.000 0.806 81 E CB -0.213 29.542 29.700 0.092 0.000 0.750 81 E HN 0.214 nan 8.360 nan 0.000 0.458 82 L N -0.040 121.245 121.223 0.105 0.000 2.056 82 L HA -0.138 4.203 4.340 0.001 0.000 0.207 82 L C 2.543 179.455 176.870 0.070 0.000 1.078 82 L CA 0.908 55.789 54.840 0.068 0.000 0.749 82 L CB -0.408 41.675 42.059 0.040 0.000 0.901 82 L HN 0.227 nan 8.230 nan 0.000 0.433 83 L N -0.477 120.806 121.223 0.100 0.000 2.012 83 L HA -0.246 4.095 4.340 0.001 0.000 0.210 83 L C 2.553 179.458 176.870 0.058 0.000 1.073 83 L CA 1.426 56.288 54.840 0.037 0.000 0.748 83 L CB -0.561 41.450 42.059 -0.079 0.000 0.891 83 L HN 0.304 nan 8.230 nan 0.000 0.431 84 E N -0.220 120.102 120.200 0.204 0.000 2.085 84 E HA -0.292 4.059 4.350 0.001 0.000 0.194 84 E C 2.243 178.895 176.600 0.086 0.000 0.994 84 E CA 1.433 57.956 56.400 0.204 0.000 0.801 84 E CB -0.124 29.728 29.700 0.254 0.000 0.743 84 E HN 0.583 nan 8.360 nan 0.000 0.453 85 Q N -0.101 119.741 119.800 0.071 0.000 2.119 85 Q HA -0.106 4.235 4.340 0.001 0.000 0.201 85 Q C 2.188 178.198 176.000 0.017 0.000 0.972 85 Q CA 1.188 57.013 55.803 0.037 0.000 0.847 85 Q CB -0.051 28.707 28.738 0.034 0.000 0.903 85 Q HN 0.339 nan 8.270 nan 0.000 0.433 86 M N 0.005 119.612 119.600 0.011 0.000 2.132 86 M HA -0.136 4.345 4.480 0.001 0.000 0.263 86 M C 2.128 178.423 176.300 -0.010 0.000 1.065 86 M CA 1.322 56.615 55.300 -0.012 0.000 1.122 86 M CB -0.216 32.362 32.600 -0.037 0.000 1.365 86 M HN 0.212 nan 8.290 nan 0.000 0.411 87 I N 0.314 120.885 120.570 0.002 0.000 2.264 87 I HA -0.318 3.853 4.170 0.001 0.000 0.248 87 I C 2.195 178.313 176.117 0.002 0.000 1.111 87 I CA 1.440 62.746 61.300 0.011 0.000 1.382 87 I CB -0.388 37.620 38.000 0.014 0.000 1.060 87 I HN 0.283 nan 8.210 nan 0.000 0.418 88 K N 0.607 121.005 120.400 -0.003 0.000 2.283 88 K HA -0.114 4.207 4.320 0.001 0.000 0.202 88 K C 1.636 178.230 176.600 -0.010 0.000 1.048 88 K CA 0.922 57.202 56.287 -0.012 0.000 0.948 88 K CB 0.016 32.510 32.500 -0.011 0.000 0.742 88 K HN 0.308 nan 8.250 nan 0.000 0.458 89 K N 0.066 120.462 120.400 -0.008 0.000 2.374 89 K HA 0.170 4.491 4.320 0.001 0.000 0.196 89 K C 0.137 176.730 176.600 -0.013 0.000 1.023 89 K CA -0.168 56.112 56.287 -0.011 0.000 1.103 89 K CB 1.021 33.514 32.500 -0.012 0.000 0.848 89 K HN 0.006 nan 8.250 nan 0.000 0.528 90 A N 1.396 124.212 122.820 -0.008 0.000 2.327 90 A HA 0.143 4.464 4.320 0.001 0.000 0.283 90 A C 0.272 177.858 177.584 0.003 0.000 1.127 90 A CA -0.428 51.607 52.037 -0.005 0.000 0.810 90 A CB 0.533 19.537 19.000 0.006 0.000 1.066 90 A HN 0.051 nan 8.150 nan 0.000 0.492 91 D N 0.241 120.639 120.400 -0.002 0.000 2.262 91 D HA 0.120 4.761 4.640 0.001 0.000 0.212 91 D C -0.072 176.238 176.300 0.017 0.000 0.964 91 D CA 1.420 55.419 54.000 -0.002 0.000 0.875 91 D CB 0.484 41.273 40.800 -0.018 0.000 0.996 91 D HN 0.277 nan 8.370 nan 0.000 0.497 92 V N 1.406 121.332 119.914 0.019 0.000 2.760 92 V HA 0.359 4.480 4.120 0.001 0.000 0.309 92 V C -0.461 175.664 176.094 0.052 0.000 1.077 92 V CA -0.631 61.690 62.300 0.034 0.000 0.910 92 V CB 2.323 34.154 31.823 0.014 0.000 1.008 92 V HN -0.078 nan 8.190 nan 0.000 0.424 93 M N 4.151 123.808 119.600 0.095 0.000 2.227 93 M HA 0.694 5.175 4.480 0.001 0.000 0.335 93 M C -1.108 175.278 176.300 0.144 0.000 1.053 93 M CA -0.671 54.726 55.300 0.162 0.000 0.973 93 M CB 2.061 34.808 32.600 0.245 0.000 1.623 93 M HN 0.429 nan 8.290 nan 0.000 0.434 94 V N 2.520 122.534 119.914 0.167 0.000 2.540 94 V HA 0.648 4.769 4.120 0.001 0.000 0.302 94 V C -0.750 175.431 176.094 0.144 0.000 1.035 94 V CA -0.626 61.734 62.300 0.100 0.000 0.873 94 V CB 1.767 33.610 31.823 0.033 0.000 0.992 94 V HN 0.915 nan 8.190 nan 0.000 0.428 95 E N 2.638 122.853 120.200 0.026 0.000 2.383 95 E HA 0.579 4.930 4.350 0.001 0.000 0.275 95 E C -0.691 175.805 176.600 -0.173 0.000 0.918 95 E CA -0.961 55.365 56.400 -0.123 0.000 0.764 95 E CB 1.580 31.182 29.700 -0.164 0.000 1.252 95 E HN 0.620 nan 8.360 nan 0.000 0.449 96 N N 0.773 119.288 118.700 -0.309 0.000 2.466 96 N HA 0.247 4.988 4.740 0.001 0.000 0.272 96 N C -1.211 174.231 175.510 -0.112 0.000 1.455 96 N CA -0.602 52.334 53.050 -0.190 0.000 0.875 96 N CB -0.048 38.316 38.487 -0.205 0.000 1.372 96 N HN 0.282 nan 8.380 nan 0.000 0.492 97 F N 0.604 120.612 119.950 0.096 0.000 2.472 97 F HA 0.434 4.962 4.527 0.001 0.000 0.312 97 F C 1.942 177.782 175.800 0.066 0.000 1.256 97 F CA -0.346 57.721 58.000 0.112 0.000 1.275 97 F CB 0.319 39.356 39.000 0.062 0.000 1.228 97 F HN 0.124 nan 8.300 nan 0.000 0.567 98 G N 0.094 109.071 108.800 0.295 0.000 2.684 98 G HA2 0.324 4.285 3.960 0.001 0.000 0.255 98 G HA3 0.324 4.285 3.960 0.001 0.000 0.255 98 G C -2.732 172.250 174.900 0.137 0.000 1.219 98 G CA -1.145 44.055 45.100 0.167 0.000 0.901 98 G HN 0.283 nan 8.290 nan 0.000 0.548 99 P HA 0.217 nan 4.420 nan 0.000 0.267 99 P C 0.904 178.250 177.300 0.076 0.000 1.205 99 P CA 1.261 64.412 63.100 0.085 0.000 0.765 99 P CB 0.960 32.710 31.700 0.084 0.000 0.828 100 G N 2.793 111.636 108.800 0.070 0.000 2.184 100 G HA2 -0.368 3.593 3.960 0.001 0.000 0.264 100 G HA3 -0.368 3.593 3.960 0.001 0.000 0.264 100 G C 1.195 176.120 174.900 0.041 0.000 0.975 100 G CA 0.547 45.680 45.100 0.055 0.000 0.642 100 G HN 0.668 nan 8.290 nan 0.000 0.536 101 A N -0.322 122.528 122.820 0.049 0.000 1.877 101 A HA 0.255 4.576 4.320 0.001 0.000 0.216 101 A C 2.342 179.886 177.584 -0.067 0.000 1.186 101 A CA 2.211 54.238 52.037 -0.017 0.000 0.620 101 A CB -0.309 18.695 19.000 0.007 0.000 0.822 101 A HN 1.212 nan 8.150 nan 0.000 0.443 102 L N -0.002 121.228 121.223 0.012 0.000 2.201 102 L HA -0.112 4.229 4.340 0.001 0.000 0.212 102 L C 1.682 178.607 176.870 0.092 0.000 1.105 102 L CA 1.942 56.795 54.840 0.021 0.000 0.775 102 L CB -0.468 41.633 42.059 0.070 0.000 0.913 102 L HN 0.386 nan 8.230 nan 0.000 0.440 103 D N -0.612 119.836 120.400 0.080 0.000 2.117 103 D HA -0.172 4.469 4.640 0.001 0.000 0.198 103 D C 2.118 178.431 176.300 0.022 0.000 0.982 103 D CA 1.100 55.144 54.000 0.074 0.000 0.828 103 D CB 0.023 40.861 40.800 0.064 0.000 0.967 103 D HN 0.389 nan 8.370 nan 0.000 0.464 104 R N 0.212 120.712 120.500 0.000 0.000 2.152 104 R HA 0.021 4.362 4.340 0.001 0.000 0.232 104 R C 2.224 178.503 176.300 -0.034 0.000 1.117 104 R CA 0.640 56.724 56.100 -0.027 0.000 0.981 104 R CB -0.148 30.132 30.300 -0.033 0.000 0.870 104 R HN 0.208 nan 8.270 nan 0.000 0.451 105 M N -0.402 119.192 119.600 -0.011 0.000 2.686 105 M HA 0.063 4.544 4.480 0.001 0.000 0.246 105 M C 0.765 177.112 176.300 0.079 0.000 1.096 105 M CA 0.918 56.246 55.300 0.046 0.000 1.076 105 M CB 0.551 33.183 32.600 0.054 0.000 1.504 105 M HN 0.440 nan 8.290 nan 0.000 0.524 106 G N 0.559 109.324 108.800 -0.060 0.000 2.130 106 G HA2 -0.244 3.717 3.960 0.001 0.000 0.216 106 G HA3 -0.244 3.717 3.960 0.001 0.000 0.216 106 G C -0.315 174.228 174.900 -0.595 0.000 0.999 106 G CA -0.629 44.263 45.100 -0.347 0.000 0.686 106 G HN 0.450 nan 8.290 nan 0.000 0.515 107 F N 2.017 122.013 119.950 0.077 0.000 2.769 107 F HA 0.418 4.946 4.527 0.001 0.000 0.358 107 F C 0.976 176.883 175.800 0.178 0.000 1.285 107 F CA -0.260 57.863 58.000 0.205 0.000 1.199 107 F CB 0.816 39.916 39.000 0.166 0.000 1.558 107 F HN 0.240 nan 8.300 nan 0.000 0.583 108 T N -2.513 112.207 114.554 0.275 0.000 2.813 108 T HA -0.089 4.262 4.350 0.001 0.000 0.297 108 T C 1.263 176.171 174.700 0.346 0.000 1.036 108 T CA -0.568 61.686 62.100 0.255 0.000 1.044 108 T CB 1.051 70.018 68.868 0.165 0.000 0.993 108 T HN 0.717 nan 8.240 nan 0.000 0.535 109 W N 1.373 122.744 121.300 0.119 0.000 2.338 109 W HA -0.209 4.452 4.660 0.001 0.000 0.304 109 W C 1.470 178.048 176.519 0.097 0.000 1.212 109 W CA 1.536 58.939 57.345 0.097 0.000 1.264 109 W CB -0.085 29.416 29.460 0.068 0.000 1.142 109 W HN 0.808 nan 8.180 nan 0.000 0.512 110 E N -0.127 120.059 120.200 -0.023 0.000 2.051 110 E HA -0.270 4.081 4.350 0.001 0.000 0.192 110 E C 1.741 178.291 176.600 -0.082 0.000 0.991 110 E CA 1.897 58.203 56.400 -0.156 0.000 0.799 110 E CB -1.255 28.436 29.700 -0.015 0.000 0.748 110 E HN 0.379 nan 8.360 nan 0.000 0.449 111 Y N 0.674 120.929 120.300 -0.075 0.000 2.200 111 Y HA -0.111 4.440 4.550 0.001 0.000 0.290 111 Y C 1.870 177.761 175.900 -0.015 0.000 1.137 111 Y CA 1.090 59.165 58.100 -0.042 0.000 1.163 111 Y CB -0.279 38.169 38.460 -0.020 0.000 0.988 111 Y HN -0.007 nan 8.280 nan 0.000 0.518 112 I N 0.010 120.566 120.570 -0.023 0.000 2.208 112 I HA -0.397 3.774 4.170 0.001 0.000 0.245 112 I C 2.421 178.387 176.117 -0.250 0.000 1.097 112 I CA 1.735 62.993 61.300 -0.070 0.000 1.363 112 I CB -0.489 37.617 38.000 0.177 0.000 1.051 112 I HN 0.300 nan 8.210 nan 0.000 0.413 113 Q N 0.499 120.018 119.800 -0.470 0.000 2.135 113 Q HA -0.266 4.074 4.340 0.001 0.000 0.204 113 Q C 2.078 177.903 176.000 -0.291 0.000 0.981 113 Q CA 2.034 57.529 55.803 -0.513 0.000 0.856 113 Q CB -0.173 28.120 28.738 -0.742 0.000 0.902 113 Q HN 0.679 nan 8.270 nan 0.000 0.425 114 E N 0.377 120.427 120.200 -0.250 0.000 2.208 114 E HA -0.134 4.217 4.350 0.001 0.000 0.193 114 E C 1.903 178.387 176.600 -0.192 0.000 0.988 114 E CA 0.574 56.867 56.400 -0.177 0.000 0.828 114 E CB -0.279 29.356 29.700 -0.109 0.000 0.763 114 E HN 0.280 nan 8.360 nan 0.000 0.478 115 L N 0.290 121.343 121.223 -0.283 0.000 2.027 115 L HA -0.037 4.304 4.340 0.001 0.000 0.206 115 L C 0.964 177.756 176.870 -0.131 0.000 1.074 115 L CA 0.761 55.459 54.840 -0.236 0.000 0.745 115 L CB -0.180 41.701 42.059 -0.297 0.000 0.898 115 L HN 0.174 nan 8.230 nan 0.000 0.433 116 N N -1.331 117.296 118.700 -0.122 0.000 2.594 116 N HA 0.181 4.922 4.740 0.001 0.000 0.280 116 N C -2.307 173.152 175.510 -0.085 0.000 1.156 116 N CA -1.526 51.480 53.050 -0.075 0.000 0.831 116 N CB 1.630 40.096 38.487 -0.035 0.000 1.379 116 N HN -0.270 nan 8.380 nan 0.000 0.536 117 P HA 0.061 nan 4.420 nan 0.000 0.230 117 P C 0.645 177.927 177.300 -0.031 0.000 1.158 117 P CA 0.871 63.922 63.100 -0.081 0.000 0.769 117 P CB 0.418 32.079 31.700 -0.065 0.000 0.807 118 R N -1.304 119.186 120.500 -0.015 0.000 2.312 118 R HA 0.171 4.512 4.340 0.001 0.000 0.205 118 R C 0.415 176.736 176.300 0.036 0.000 0.904 118 R CA -0.129 55.972 56.100 0.002 0.000 1.052 118 R CB 0.115 30.404 30.300 -0.018 0.000 1.014 118 R HN 0.067 nan 8.270 nan 0.000 0.503 119 V N 1.972 121.923 119.914 0.062 0.000 2.530 119 V HA 0.208 4.329 4.120 0.001 0.000 0.282 119 V C -0.113 176.108 176.094 0.213 0.000 1.048 119 V CA -0.294 62.070 62.300 0.107 0.000 0.997 119 V CB 0.830 32.715 31.823 0.103 0.000 0.987 119 V HN 0.063 nan 8.190 nan 0.000 0.477 120 I N 7.065 127.723 120.570 0.147 0.000 2.342 120 I HA 0.298 4.469 4.170 0.001 0.000 0.291 120 I C -0.396 175.778 176.117 0.095 0.000 1.010 120 I CA -0.381 60.991 61.300 0.120 0.000 1.308 120 I CB 1.511 39.537 38.000 0.042 0.000 1.400 120 I HN 0.450 nan 8.210 nan 0.000 0.488 121 L N 7.694 128.919 121.223 0.003 0.000 2.272 121 L HA 0.742 5.082 4.340 0.001 0.000 0.289 121 L C -0.265 176.534 176.870 -0.119 0.000 1.032 121 L CA -0.096 54.722 54.840 -0.037 0.000 0.810 121 L CB 0.903 42.917 42.059 -0.076 0.000 1.205 121 L HN 0.664 nan 8.230 nan 0.000 0.422 122 A N 3.702 126.496 122.820 -0.043 0.000 2.330 122 A HA 0.864 5.185 4.320 0.001 0.000 0.313 122 A C -0.736 176.827 177.584 -0.036 0.000 1.124 122 A CA -0.461 51.547 52.037 -0.050 0.000 0.774 122 A CB 1.077 20.063 19.000 -0.023 0.000 1.198 122 A HN 0.681 nan 8.150 nan 0.000 0.465 123 S N 0.632 116.302 115.700 -0.049 0.000 2.526 123 S HA 0.595 5.066 4.470 0.001 0.000 0.293 123 S C -0.509 174.067 174.600 -0.040 0.000 1.092 123 S CA -0.590 57.585 58.200 -0.041 0.000 0.980 123 S CB 1.757 64.935 63.200 -0.038 0.000 1.048 123 S HN 0.640 nan 8.310 nan 0.000 0.483 124 V N 3.281 123.168 119.914 -0.045 0.000 2.407 124 V HA 0.436 4.557 4.120 0.001 0.000 0.278 124 V C 0.002 176.070 176.094 -0.043 0.000 1.037 124 V CA -0.451 61.820 62.300 -0.049 0.000 0.900 124 V CB 0.827 32.614 31.823 -0.060 0.000 0.983 124 V HN 0.761 nan 8.190 nan 0.000 0.459 125 K N 2.511 122.883 120.400 -0.046 0.000 2.295 125 K HA 0.635 4.956 4.320 0.001 0.000 0.239 125 K C 1.197 177.750 176.600 -0.078 0.000 0.991 125 K CA -0.303 55.963 56.287 -0.036 0.000 0.845 125 K CB 1.915 34.405 32.500 -0.016 0.000 1.197 125 K HN 0.604 nan 8.250 nan 0.000 0.441 126 G N 0.235 108.989 108.800 -0.077 0.000 2.404 126 G HA2 -0.062 3.899 3.960 0.001 0.000 0.213 126 G HA3 -0.062 3.899 3.960 0.001 0.000 0.213 126 G C -0.281 174.394 174.900 -0.375 0.000 1.189 126 G CA 1.026 46.014 45.100 -0.186 0.000 0.796 126 G HN 0.413 nan 8.290 nan 0.000 0.532 127 Y N -0.406 119.781 120.300 -0.189 0.000 2.562 127 Y HA 0.656 5.207 4.550 0.001 0.000 0.343 127 Y C 0.532 176.359 175.900 -0.122 0.000 1.025 127 Y CA -1.123 56.824 58.100 -0.254 0.000 1.082 127 Y CB 1.746 39.922 38.460 -0.473 0.000 1.264 127 Y HN 0.261 nan 8.280 nan 0.000 0.478 128 A N 1.199 124.083 122.820 0.106 0.000 2.445 128 A HA 0.123 4.444 4.320 0.001 0.000 0.242 128 A C 0.133 177.795 177.584 0.131 0.000 1.075 128 A CA -0.447 51.652 52.037 0.104 0.000 0.777 128 A CB -0.038 19.032 19.000 0.118 0.000 1.013 128 A HN 0.808 nan 8.150 nan 0.000 0.493 129 E N 0.450 120.698 120.200 0.080 0.000 2.480 129 E HA 0.308 4.659 4.350 0.001 0.000 0.258 129 E C 1.260 177.910 176.600 0.085 0.000 0.984 129 E CA 1.145 57.589 56.400 0.074 0.000 0.930 129 E CB -0.024 29.700 29.700 0.041 0.000 0.936 129 E HN 1.339 nan 8.360 nan 0.000 0.466 130 G N 3.816 112.671 108.800 0.090 0.000 2.232 130 G HA2 -0.266 3.695 3.960 0.001 0.000 0.226 130 G HA3 -0.266 3.695 3.960 0.001 0.000 0.226 130 G C 0.183 175.136 174.900 0.087 0.000 0.996 130 G CA 0.174 45.317 45.100 0.072 0.000 0.626 130 G HN 0.757 nan 8.290 nan 0.000 0.509 131 H N 1.391 120.479 119.070 0.030 0.000 2.790 131 H HA 0.497 5.054 4.556 0.001 0.000 0.358 131 H C 1.850 177.165 175.328 -0.023 0.000 1.103 131 H CA 0.846 56.903 56.048 0.015 0.000 1.426 131 H CB 1.276 31.073 29.762 0.059 0.000 1.424 131 H HN 0.369 nan 8.280 nan 0.000 0.599 132 A N 4.528 127.378 122.820 0.050 0.000 1.986 132 A HA -0.242 4.079 4.320 0.001 0.000 0.220 132 A C 1.590 179.246 177.584 0.119 0.000 1.171 132 A CA 1.772 53.856 52.037 0.078 0.000 0.640 132 A CB -0.111 18.883 19.000 -0.010 0.000 0.811 132 A HN 0.743 nan 8.150 nan 0.000 0.451 133 N N -0.182 118.550 118.700 0.053 0.000 2.276 133 N HA 0.065 4.806 4.740 0.001 0.000 0.212 133 N C 1.111 176.257 175.510 -0.607 0.000 1.127 133 N CA 0.746 53.432 53.050 -0.607 0.000 0.834 133 N CB 0.099 37.686 38.487 -1.500 0.000 1.014 133 N HN 0.854 nan 8.380 nan 0.000 0.491 134 E N 0.336 120.465 120.200 -0.117 0.000 2.331 134 E HA -0.244 4.107 4.350 0.001 0.000 0.199 134 E C 0.964 177.570 176.600 0.009 0.000 1.008 134 E CA 1.268 57.675 56.400 0.011 0.000 0.843 134 E CB -0.324 29.442 29.700 0.110 0.000 0.761 134 E HN 0.640 nan 8.360 nan 0.000 0.507 135 H N -0.463 118.593 119.070 -0.023 0.000 2.544 135 H HA 0.281 4.838 4.556 0.001 0.000 0.269 135 H C 0.721 176.043 175.328 -0.009 0.000 0.970 135 H CA -0.359 55.684 56.048 -0.008 0.000 1.219 135 H CB -0.099 29.652 29.762 -0.018 0.000 1.421 135 H HN 0.027 nan 8.280 nan 0.000 0.555 136 L N 1.740 122.668 121.223 -0.491 0.000 2.439 136 L HA 0.138 4.479 4.340 0.001 0.000 0.269 136 L C 0.149 176.961 176.870 -0.097 0.000 1.179 136 L CA -0.177 54.481 54.840 -0.302 0.000 0.828 136 L CB 0.857 42.699 42.059 -0.362 0.000 1.106 136 L HN 0.268 nan 8.230 nan 0.000 0.467 137 K N 1.783 122.111 120.400 -0.119 0.000 2.258 137 K HA 0.429 4.749 4.320 0.001 0.000 0.284 137 K C -1.048 175.344 176.600 -0.346 0.000 1.051 137 K CA -0.306 55.863 56.287 -0.197 0.000 0.923 137 K CB 1.373 33.736 32.500 -0.227 0.000 1.046 137 K HN 0.237 nan 8.250 nan 0.000 0.474 138 V N 4.874 124.589 119.914 -0.332 0.000 2.531 138 V HA 0.343 4.464 4.120 0.001 0.000 0.301 138 V C -1.060 174.902 176.094 -0.219 0.000 1.034 138 V CA -0.951 61.167 62.300 -0.303 0.000 0.865 138 V CB 0.769 32.466 31.823 -0.210 0.000 0.995 138 V HN 0.568 nan 8.190 nan 0.000 0.424 139 Y N 1.007 121.282 120.300 -0.041 0.000 2.631 139 Y HA 0.494 5.044 4.550 0.001 0.000 0.328 139 Y C 1.379 177.250 175.900 -0.049 0.000 1.118 139 Y CA -1.584 56.491 58.100 -0.042 0.000 1.206 139 Y CB 0.695 39.144 38.460 -0.019 0.000 1.337 139 Y HN 0.663 nan 8.280 nan 0.000 0.515 140 E N 1.167 121.453 120.200 0.143 0.000 2.110 140 E HA -0.316 4.035 4.350 0.001 0.000 0.225 140 E C 1.239 177.856 176.600 0.029 0.000 1.063 140 E CA 2.665 59.096 56.400 0.051 0.000 0.906 140 E CB -0.247 29.474 29.700 0.034 0.000 0.795 140 E HN 0.694 nan 8.360 nan 0.000 0.479 141 N N -0.731 117.995 118.700 0.045 0.000 2.331 141 N HA -0.063 4.678 4.740 0.001 0.000 0.180 141 N C 1.771 177.287 175.510 0.010 0.000 1.019 141 N CA 1.030 54.094 53.050 0.023 0.000 0.881 141 N CB -0.129 38.375 38.487 0.029 0.000 0.972 141 N HN 0.099 nan 8.380 nan 0.000 0.435 142 V N 1.269 121.190 119.914 0.013 0.000 2.358 142 V HA -0.160 3.961 4.120 0.001 0.000 0.246 142 V C 2.351 178.406 176.094 -0.064 0.000 1.047 142 V CA 1.722 64.009 62.300 -0.022 0.000 1.035 142 V CB -0.858 30.935 31.823 -0.051 0.000 0.658 142 V HN 0.271 nan 8.190 nan 0.000 0.452 143 A N -0.818 121.950 122.820 -0.087 0.000 1.902 143 A HA -0.272 4.049 4.320 0.001 0.000 0.217 143 A C 2.172 179.695 177.584 -0.103 0.000 1.181 143 A CA 1.796 53.746 52.037 -0.144 0.000 0.623 143 A CB -0.467 18.451 19.000 -0.136 0.000 0.818 143 A HN 0.612 nan 8.150 nan 0.000 0.443 144 Q N -0.962 118.804 119.800 -0.057 0.000 2.135 144 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 144 Q C 2.329 178.312 176.000 -0.028 0.000 0.981 144 Q CA 1.678 57.458 55.803 -0.037 0.000 0.856 144 Q CB -0.459 28.268 28.738 -0.019 0.000 0.902 144 Q HN 0.777 nan 8.270 nan 0.000 0.425 145 C N 0.273 119.560 119.300 -0.021 0.000 2.466 145 C HA -0.095 4.366 4.460 0.001 0.000 0.278 145 C C 3.186 178.173 174.990 -0.004 0.000 1.288 145 C CA 1.069 60.085 59.018 -0.004 0.000 1.722 145 C CB -1.001 26.742 27.740 0.005 0.000 2.017 145 C HN 0.661 nan 8.230 nan 0.000 0.488 146 S N 0.950 116.631 115.700 -0.031 0.000 2.399 146 S HA -0.035 4.436 4.470 0.001 0.000 0.231 146 S C 1.700 176.282 174.600 -0.030 0.000 1.022 146 S CA 1.732 59.915 58.200 -0.027 0.000 0.983 146 S CB -0.573 62.539 63.200 -0.147 0.000 0.803 146 S HN 0.618 nan 8.310 nan 0.000 0.480 147 G N -0.749 108.018 108.800 -0.055 0.000 3.233 147 G HA2 0.482 4.443 3.960 0.001 0.000 0.234 147 G HA3 0.482 4.443 3.960 0.001 0.000 0.234 147 G C 0.953 175.845 174.900 -0.012 0.000 1.137 147 G CA -0.021 45.052 45.100 -0.045 0.000 0.763 147 G HN 1.350 nan 8.290 nan 0.000 0.549 148 G N -0.740 108.062 108.800 0.003 0.000 2.194 148 G HA2 -0.087 3.874 3.960 0.001 0.000 0.236 148 G HA3 -0.087 3.874 3.960 0.001 0.000 0.236 148 G C 1.403 176.314 174.900 0.020 0.000 0.987 148 G CA 0.951 46.063 45.100 0.020 0.000 0.635 148 G HN 1.076 nan 8.290 nan 0.000 0.520 149 A N 0.653 123.476 122.820 0.005 0.000 1.873 149 A HA 0.479 4.800 4.320 0.001 0.000 0.215 149 A C 2.837 180.426 177.584 0.009 0.000 1.186 149 A CA 2.788 54.827 52.037 0.004 0.000 0.616 149 A CB -0.926 18.068 19.000 -0.010 0.000 0.823 149 A HN 1.761 nan 8.150 nan 0.000 0.442 150 A N -0.012 122.813 122.820 0.008 0.000 1.902 150 A HA 0.131 4.452 4.320 0.001 0.000 0.217 150 A C 2.495 180.095 177.584 0.027 0.000 1.181 150 A CA 2.163 54.208 52.037 0.013 0.000 0.623 150 A CB -1.057 17.951 19.000 0.013 0.000 0.818 150 A HN 1.106 nan 8.150 nan 0.000 0.443 151 A N -0.560 122.281 122.820 0.035 0.000 1.972 151 A HA -0.065 4.255 4.320 0.001 0.000 0.219 151 A C 2.124 179.748 177.584 0.067 0.000 1.169 151 A CA 2.284 54.351 52.037 0.051 0.000 0.635 151 A CB -0.960 18.071 19.000 0.052 0.000 0.810 151 A HN 0.868 nan 8.150 nan 0.000 0.446 152 T N -4.172 110.419 114.554 0.062 0.000 3.134 152 T HA 0.318 4.668 4.350 0.001 0.000 0.260 152 T C 0.165 174.891 174.700 0.043 0.000 1.027 152 T CA 0.267 62.417 62.100 0.083 0.000 0.913 152 T CB 0.009 68.934 68.868 0.094 0.000 1.046 152 T HN 0.097 nan 8.240 nan 0.000 0.553 153 T N 1.520 116.084 114.554 0.017 0.000 2.824 153 T HA 0.707 5.057 4.350 0.001 0.000 0.282 153 T C 0.431 175.113 174.700 -0.029 0.000 0.993 153 T CA 0.144 62.230 62.100 -0.025 0.000 0.967 153 T CB 1.342 70.195 68.868 -0.024 0.000 0.960 153 T HN 0.777 nan 8.240 nan 0.000 0.441 154 G N 2.354 111.101 108.800 -0.088 0.000 2.384 154 G HA2 0.053 4.014 3.960 0.001 0.000 0.204 154 G HA3 0.053 4.014 3.960 0.001 0.000 0.204 154 G C -1.560 173.205 174.900 -0.225 0.000 1.237 154 G CA -0.968 44.101 45.100 -0.051 0.000 1.060 154 G HN 0.549 nan 8.290 nan 0.000 0.514 155 F N 0.489 120.331 119.950 -0.179 0.000 2.507 155 F HA 0.550 5.078 4.527 0.001 0.000 0.327 155 F C 1.449 177.104 175.800 -0.242 0.000 1.068 155 F CA 0.117 57.886 58.000 -0.384 0.000 0.965 155 F CB 1.303 39.894 39.000 -0.683 0.000 1.192 155 F HN 0.763 nan 8.300 nan 0.000 0.476 156 W N 0.063 121.504 121.300 0.234 0.000 2.387 156 W HA -0.109 4.551 4.660 0.001 0.000 0.272 156 W C 0.984 177.582 176.519 0.132 0.000 1.224 156 W CA 1.160 58.593 57.345 0.147 0.000 1.210 156 W CB -0.837 28.694 29.460 0.118 0.000 1.125 156 W HN 0.427 nan 8.180 nan 0.000 0.572 157 D N -0.415 119.920 120.400 -0.108 0.000 2.368 157 D HA 0.290 4.931 4.640 0.001 0.000 0.218 157 D C 0.809 177.096 176.300 -0.022 0.000 1.112 157 D CA 0.243 54.252 54.000 0.015 0.000 0.834 157 D CB -0.271 40.536 40.800 0.011 0.000 0.953 157 D HN 0.176 nan 8.370 nan 0.000 0.505 158 G N 0.376 109.167 108.800 -0.016 0.000 3.042 158 G HA2 0.610 4.571 3.960 0.001 0.000 0.278 158 G HA3 0.610 4.571 3.960 0.001 0.000 0.278 158 G C -2.903 172.014 174.900 0.029 0.000 1.371 158 G CA -1.416 43.682 45.100 -0.003 0.000 1.009 158 G HN -0.068 nan 8.290 nan 0.000 0.523 159 P HA 0.365 nan 4.420 nan 0.000 0.276 159 P C -2.769 174.552 177.300 0.035 0.000 1.261 159 P CA -1.435 61.683 63.100 0.030 0.000 0.800 159 P CB 0.529 32.241 31.700 0.021 0.000 1.066 160 P HA 0.080 nan 4.420 nan 0.000 0.265 160 P C -0.460 176.854 177.300 0.023 0.000 1.187 160 P CA 0.828 63.948 63.100 0.033 0.000 0.766 160 P CB -0.049 31.670 31.700 0.032 0.000 0.820 161 T N 1.677 116.241 114.554 0.017 0.000 2.848 161 T HA 0.406 4.757 4.350 0.001 0.000 0.285 161 T C -0.065 174.636 174.700 0.001 0.000 0.995 161 T CA -0.661 61.445 62.100 0.009 0.000 0.970 161 T CB 1.027 69.902 68.868 0.011 0.000 0.976 161 T HN 0.281 nan 8.240 nan 0.000 0.441 162 V N 1.617 121.531 119.914 -0.000 0.000 2.881 162 V HA 0.643 4.764 4.120 0.001 0.000 0.303 162 V C 0.293 176.380 176.094 -0.012 0.000 1.070 162 V CA -0.467 61.830 62.300 -0.004 0.000 1.074 162 V CB 1.022 32.844 31.823 -0.001 0.000 1.012 162 V HN 0.824 nan 8.190 nan 0.000 0.482 163 S N 3.085 118.776 115.700 -0.015 0.000 2.562 163 S HA 0.494 4.964 4.470 0.001 0.000 0.275 163 S C 1.347 175.936 174.600 -0.018 0.000 1.281 163 S CA 0.118 58.305 58.200 -0.022 0.000 1.045 163 S CB 1.377 64.563 63.200 -0.024 0.000 0.962 163 S HN 1.244 nan 8.310 nan 0.000 0.503 164 G N 1.562 110.348 108.800 -0.023 0.000 2.448 164 G HA2 0.106 4.066 3.960 0.001 0.000 0.219 164 G HA3 0.106 4.066 3.960 0.001 0.000 0.219 164 G C 0.523 175.414 174.900 -0.014 0.000 1.127 164 G CA 0.524 45.612 45.100 -0.020 0.000 0.766 164 G HN 0.904 nan 8.290 nan 0.000 0.552 165 A N 0.184 122.996 122.820 -0.014 0.000 2.425 165 A HA 0.641 4.962 4.320 0.001 0.000 0.249 165 A C 0.856 178.444 177.584 0.007 0.000 1.084 165 A CA 0.314 52.349 52.037 -0.003 0.000 0.781 165 A CB 0.560 19.555 19.000 -0.009 0.000 1.019 165 A HN 0.929 nan 8.150 nan 0.000 0.490 166 A N 2.902 125.738 122.820 0.027 0.000 3.026 166 A HA 0.410 4.731 4.320 0.001 0.000 0.272 166 A C 1.005 178.609 177.584 0.032 0.000 1.782 166 A CA -0.335 51.724 52.037 0.036 0.000 1.451 166 A CB -0.947 18.098 19.000 0.075 0.000 1.081 166 A HN 0.845 nan 8.150 nan 0.000 0.611 167 L N 0.739 121.970 121.223 0.013 0.000 2.131 167 L HA -0.139 4.202 4.340 0.001 0.000 0.210 167 L C 2.566 179.429 176.870 -0.011 0.000 1.092 167 L CA 1.395 56.238 54.840 0.005 0.000 0.759 167 L CB -0.453 41.601 42.059 -0.009 0.000 0.903 167 L HN 0.657 nan 8.230 nan 0.000 0.435 168 G N -0.423 108.367 108.800 -0.015 0.000 2.473 168 G HA2 -0.149 3.812 3.960 0.001 0.000 0.212 168 G HA3 -0.149 3.812 3.960 0.001 0.000 0.212 168 G C 1.013 175.900 174.900 -0.021 0.000 1.211 168 G CA 0.480 45.558 45.100 -0.035 0.000 0.813 168 G HN 0.203 nan 8.290 nan 0.000 0.541 169 D N 0.454 120.855 120.400 0.002 0.000 2.121 169 D HA 0.033 4.673 4.640 0.001 0.000 0.209 169 D C 2.943 179.269 176.300 0.043 0.000 0.981 169 D CA 1.148 55.150 54.000 0.004 0.000 0.875 169 D CB -0.583 40.210 40.800 -0.012 0.000 1.016 169 D HN 0.151 nan 8.370 nan 0.000 0.452 170 S N 0.650 116.406 115.700 0.094 0.000 2.370 170 S HA -0.196 4.275 4.470 0.001 0.000 0.226 170 S C 1.690 176.359 174.600 0.115 0.000 1.033 170 S CA 1.277 59.565 58.200 0.146 0.000 1.011 170 S CB -0.392 62.924 63.200 0.193 0.000 0.852 170 S HN 0.238 nan 8.310 nan 0.000 0.457 171 N N 1.458 120.219 118.700 0.102 0.000 2.104 171 N HA -0.087 4.654 4.740 0.001 0.000 0.190 171 N C 1.628 177.262 175.510 0.207 0.000 1.024 171 N CA 1.921 55.060 53.050 0.148 0.000 0.853 171 N CB -0.455 38.095 38.487 0.106 0.000 1.008 171 N HN 0.214 nan 8.380 nan 0.000 0.424 172 S N -0.983 114.767 115.700 0.082 0.000 2.382 172 S HA -0.021 4.450 4.470 0.001 0.000 0.228 172 S C 1.921 176.574 174.600 0.088 0.000 1.027 172 S CA 1.134 59.359 58.200 0.041 0.000 0.991 172 S CB -0.919 62.262 63.200 -0.031 0.000 0.823 172 S HN 0.644 nan 8.310 nan 0.000 0.469 173 G N 1.718 110.564 108.800 0.077 0.000 2.418 173 G HA2 -0.163 3.798 3.960 0.001 0.000 0.217 173 G HA3 -0.163 3.798 3.960 0.001 0.000 0.217 173 G C 1.350 176.302 174.900 0.087 0.000 1.158 173 G CA 0.772 45.913 45.100 0.067 0.000 0.771 173 G HN 0.300 nan 8.290 nan 0.000 0.545 174 M N 0.214 119.881 119.600 0.112 0.000 2.132 174 M HA 0.005 4.486 4.480 0.001 0.000 0.263 174 M C 2.187 178.515 176.300 0.047 0.000 1.065 174 M CA 1.156 56.511 55.300 0.091 0.000 1.122 174 M CB -1.351 31.301 32.600 0.087 0.000 1.365 174 M HN 0.307 nan 8.290 nan 0.000 0.411 175 H N -0.208 118.880 119.070 0.029 0.000 2.387 175 H HA -0.117 4.440 4.556 0.002 0.000 0.299 175 H C 1.866 177.196 175.328 0.004 0.000 1.090 175 H CA 1.454 57.511 56.048 0.014 0.000 1.332 175 H CB -0.186 29.577 29.762 0.002 0.000 1.386 175 H HN 0.144 nan 8.280 nan 0.000 0.516 176 L N -0.085 121.207 121.223 0.115 0.000 2.093 176 L HA -0.107 4.234 4.340 0.001 0.000 0.208 176 L C 2.292 179.179 176.870 0.029 0.000 1.085 176 L CA 1.384 56.255 54.840 0.051 0.000 0.755 176 L CB -0.497 41.579 42.059 0.027 0.000 0.904 176 L HN 0.316 nan 8.230 nan 0.000 0.435 177 M N -1.193 118.426 119.600 0.030 0.000 2.149 177 M HA -0.253 4.228 4.480 0.001 0.000 0.261 177 M C 2.124 178.420 176.300 -0.007 0.000 1.064 177 M CA 1.895 57.202 55.300 0.013 0.000 1.102 177 M CB -0.150 32.468 32.600 0.030 0.000 1.369 177 M HN 0.304 nan 8.290 nan 0.000 0.408 178 I N -0.428 120.135 120.570 -0.013 0.000 2.179 178 I HA -0.224 3.947 4.170 0.001 0.000 0.242 178 I C 2.522 178.634 176.117 -0.008 0.000 1.088 178 I CA 1.486 62.770 61.300 -0.027 0.000 1.357 178 I CB -1.174 36.799 38.000 -0.045 0.000 1.051 178 I HN 0.455 nan 8.210 nan 0.000 0.409 179 G N 1.141 109.946 108.800 0.008 0.000 2.440 179 G HA2 -0.207 3.753 3.960 0.001 0.000 0.218 179 G HA3 -0.207 3.753 3.960 0.001 0.000 0.218 179 G C 1.702 176.599 174.900 -0.006 0.000 1.154 179 G CA 0.695 45.797 45.100 0.004 0.000 0.767 179 G HN 0.316 nan 8.290 nan 0.000 0.552 180 I N 0.304 120.870 120.570 -0.006 0.000 2.179 180 I HA -0.127 4.044 4.170 0.001 0.000 0.242 180 I C 2.708 178.821 176.117 -0.005 0.000 1.088 180 I CA 0.736 62.031 61.300 -0.008 0.000 1.357 180 I CB -0.217 37.779 38.000 -0.007 0.000 1.051 180 I HN 0.119 nan 8.210 nan 0.000 0.409 181 L N 0.428 121.646 121.223 -0.008 0.000 2.083 181 L HA -0.191 4.150 4.340 0.001 0.000 0.209 181 L C 2.830 179.706 176.870 0.009 0.000 1.083 181 L CA 1.208 56.046 54.840 -0.004 0.000 0.752 181 L CB -0.747 41.299 42.059 -0.021 0.000 0.899 181 L HN 0.248 nan 8.230 nan 0.000 0.433 182 A N 0.146 122.969 122.820 0.004 0.000 1.902 182 A HA -0.161 4.160 4.320 0.001 0.000 0.217 182 A C 2.554 180.149 177.584 0.018 0.000 1.181 182 A CA 1.685 53.729 52.037 0.012 0.000 0.623 182 A CB -0.655 18.350 19.000 0.007 0.000 0.818 182 A HN 0.392 nan 8.150 nan 0.000 0.443 183 A N -0.288 122.537 122.820 0.009 0.000 1.933 183 A HA -0.040 4.281 4.320 0.001 0.000 0.218 183 A C 2.161 179.748 177.584 0.005 0.000 1.175 183 A CA 1.479 53.521 52.037 0.008 0.000 0.628 183 A CB -0.586 18.413 19.000 -0.001 0.000 0.814 183 A HN 0.475 nan 8.150 nan 0.000 0.444 184 L N -0.969 120.256 121.223 0.004 0.000 2.046 184 L HA -0.205 4.136 4.340 0.001 0.000 0.208 184 L C 2.663 179.563 176.870 0.049 0.000 1.077 184 L CA 1.761 56.593 54.840 -0.013 0.000 0.747 184 L CB -0.427 41.639 42.059 0.013 0.000 0.896 184 L HN 0.467 nan 8.230 nan 0.000 0.432 185 E N 0.889 121.157 120.200 0.112 0.000 2.077 185 E HA -0.209 4.142 4.350 0.001 0.000 0.193 185 E C 2.023 178.706 176.600 0.138 0.000 0.989 185 E CA 1.453 57.960 56.400 0.178 0.000 0.800 185 E CB -0.180 29.574 29.700 0.090 0.000 0.746 185 E HN 0.484 nan 8.360 nan 0.000 0.452 186 I N -0.287 120.324 120.570 0.069 0.000 2.226 186 I HA -0.205 3.966 4.170 0.001 0.000 0.245 186 I C 2.694 178.835 176.117 0.039 0.000 1.100 186 I CA 1.256 62.588 61.300 0.053 0.000 1.374 186 I CB -0.552 37.471 38.000 0.038 0.000 1.057 186 I HN 0.054 nan 8.210 nan 0.000 0.413 187 R N 0.617 121.112 120.500 -0.007 0.000 2.127 187 R HA -0.187 4.154 4.340 0.001 0.000 0.238 187 R C 2.398 178.639 176.300 -0.098 0.000 1.134 187 R CA 1.366 57.424 56.100 -0.069 0.000 0.975 187 R CB -0.301 29.921 30.300 -0.130 0.000 0.865 187 R HN 0.474 nan 8.270 nan 0.000 0.447 188 H N -0.260 118.815 119.070 0.009 0.000 2.489 188 H HA -0.080 4.477 4.556 0.001 0.000 0.293 188 H C 1.624 176.956 175.328 0.006 0.000 1.066 188 H CA 1.360 57.410 56.048 0.005 0.000 1.305 188 H CB 0.299 30.061 29.762 0.000 0.000 1.386 188 H HN 0.218 nan 8.280 nan 0.000 0.551 189 K N -0.325 120.142 120.400 0.112 0.000 2.121 189 K HA -0.036 4.285 4.320 0.001 0.000 0.203 189 K C 2.396 179.021 176.600 0.042 0.000 1.041 189 K CA 1.315 57.643 56.287 0.067 0.000 0.969 189 K CB 0.158 32.692 32.500 0.056 0.000 0.799 189 K HN 0.249 nan 8.250 nan 0.000 0.456 190 T N -2.614 111.959 114.554 0.032 0.000 3.014 190 T HA 0.093 4.444 4.350 0.001 0.000 0.263 190 T C 1.568 176.276 174.700 0.013 0.000 1.078 190 T CA 0.696 62.810 62.100 0.024 0.000 1.135 190 T CB -0.050 68.836 68.868 0.029 0.000 0.895 190 T HN 0.337 nan 8.240 nan 0.000 0.480 191 G N 1.766 110.567 108.800 0.001 0.000 2.166 191 G HA2 -0.226 3.735 3.960 0.001 0.000 0.260 191 G HA3 -0.226 3.735 3.960 0.001 0.000 0.260 191 G C 0.053 174.947 174.900 -0.009 0.000 0.986 191 G CA 0.074 45.167 45.100 -0.013 0.000 0.683 191 G HN 0.668 nan 8.290 nan 0.000 0.527 192 R N -0.239 120.264 120.500 0.006 0.000 2.750 192 R HA 0.663 5.004 4.340 0.001 0.000 0.281 192 R C 0.618 176.953 176.300 0.058 0.000 0.972 192 R CA -0.126 55.991 56.100 0.027 0.000 0.912 192 R CB 1.336 31.659 30.300 0.038 0.000 1.187 192 R HN 0.381 nan 8.270 nan 0.000 0.464 193 G N 0.620 109.481 108.800 0.102 0.000 2.537 193 G HA2 0.413 4.374 3.960 0.001 0.000 0.273 193 G HA3 0.413 4.374 3.960 0.001 0.000 0.273 193 G C -0.591 174.495 174.900 0.310 0.000 1.189 193 G CA -0.196 45.013 45.100 0.182 0.000 0.881 193 G HN 0.367 nan 8.290 nan 0.000 0.535 194 Q N -0.935 119.009 119.800 0.241 0.000 2.528 194 Q HA 0.356 4.697 4.340 0.001 0.000 0.289 194 Q C -0.769 175.069 176.000 -0.270 0.000 1.091 194 Q CA -0.903 54.987 55.803 0.145 0.000 0.797 194 Q CB 2.695 31.462 28.738 0.047 0.000 1.466 194 Q HN 0.466 nan 8.270 nan 0.000 0.436 195 K N 1.109 121.117 120.400 -0.653 0.000 2.201 195 K HA 0.484 4.805 4.320 0.001 0.000 0.278 195 K C -1.438 174.951 176.600 -0.352 0.000 1.027 195 K CA -0.266 55.535 56.287 -0.809 0.000 0.909 195 K CB 1.280 33.085 32.500 -1.159 0.000 1.062 195 K HN 0.354 nan 8.250 nan 0.000 0.465 196 V N 2.780 122.546 119.914 -0.246 0.000 2.709 196 V HA 0.796 4.917 4.120 0.001 0.000 0.308 196 V C -1.601 174.427 176.094 -0.109 0.000 1.062 196 V CA -0.419 61.799 62.300 -0.136 0.000 0.901 196 V CB 1.768 33.544 31.823 -0.079 0.000 1.003 196 V HN 0.921 nan 8.190 nan 0.000 0.425 197 A N 5.330 128.104 122.820 -0.077 0.000 2.414 197 A HA 0.892 5.213 4.320 0.001 0.000 0.306 197 A C -1.480 176.083 177.584 -0.034 0.000 1.054 197 A CA -0.553 51.451 52.037 -0.056 0.000 0.724 197 A CB 2.162 21.128 19.000 -0.056 0.000 1.267 197 A HN 1.060 nan 8.150 nan 0.000 0.418 198 V N 1.606 121.502 119.914 -0.031 0.000 2.487 198 V HA 0.663 4.784 4.120 0.001 0.000 0.298 198 V C 0.492 176.550 176.094 -0.059 0.000 1.028 198 V CA -0.359 61.921 62.300 -0.034 0.000 0.860 198 V CB 1.522 33.338 31.823 -0.010 0.000 0.991 198 V HN 1.280 nan 8.190 nan 0.000 0.427 199 A N 4.965 127.738 122.820 -0.077 0.000 2.328 199 A HA 0.584 4.905 4.320 0.001 0.000 0.284 199 A C 1.053 178.536 177.584 -0.169 0.000 1.160 199 A CA -0.419 51.549 52.037 -0.115 0.000 0.818 199 A CB 0.553 19.491 19.000 -0.103 0.000 1.087 199 A HN 0.916 nan 8.150 nan 0.000 0.504 200 M N 0.925 120.408 119.600 -0.194 0.000 2.106 200 M HA -0.249 4.232 4.480 0.001 0.000 0.259 200 M C 2.260 178.412 176.300 -0.247 0.000 1.068 200 M CA 2.187 57.365 55.300 -0.204 0.000 1.100 200 M CB -0.296 32.189 32.600 -0.192 0.000 1.351 200 M HN 0.976 nan 8.290 nan 0.000 0.404 201 Q N 0.540 120.132 119.800 -0.347 0.000 2.135 201 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 201 Q C 1.103 176.990 176.000 -0.188 0.000 0.981 201 Q CA 1.883 57.495 55.803 -0.317 0.000 0.856 201 Q CB 0.038 28.502 28.738 -0.458 0.000 0.902 201 Q HN 0.486 nan 8.270 nan 0.000 0.425 202 D N -0.329 119.968 120.400 -0.172 0.000 2.194 202 D HA -0.026 4.615 4.640 0.001 0.000 0.204 202 D C 1.619 177.794 176.300 -0.208 0.000 0.964 202 D CA 1.104 55.025 54.000 -0.130 0.000 0.846 202 D CB -0.203 40.544 40.800 -0.089 0.000 0.962 202 D HN 0.366 nan 8.370 nan 0.000 0.490 203 A N 0.587 123.224 122.820 -0.305 0.000 1.930 203 A HA -0.115 4.205 4.320 0.001 0.000 0.217 203 A C 2.413 179.806 177.584 -0.319 0.000 1.175 203 A CA 1.077 52.784 52.037 -0.549 0.000 0.627 203 A CB -0.660 18.033 19.000 -0.511 0.000 0.815 203 A HN 0.133 nan 8.150 nan 0.000 0.443 204 V N -0.046 119.754 119.914 -0.189 0.000 2.307 204 V HA -0.231 3.890 4.120 0.001 0.000 0.245 204 V C 2.485 178.533 176.094 -0.075 0.000 1.045 204 V CA 1.768 64.004 62.300 -0.107 0.000 1.024 204 V CB -0.747 31.019 31.823 -0.095 0.000 0.651 204 V HN 0.591 nan 8.190 nan 0.000 0.449 205 L N 0.356 121.532 121.223 -0.079 0.000 2.079 205 L HA -0.240 4.101 4.340 0.001 0.000 0.210 205 L C 2.496 179.352 176.870 -0.023 0.000 1.081 205 L CA 2.138 56.955 54.840 -0.038 0.000 0.752 205 L CB -0.549 41.494 42.059 -0.027 0.000 0.896 205 L HN 0.483 nan 8.230 nan 0.000 0.433 206 N N 0.318 118.992 118.700 -0.042 0.000 2.061 206 N HA -0.226 4.514 4.740 0.001 0.000 0.193 206 N C 1.771 177.305 175.510 0.041 0.000 1.030 206 N CA 1.564 54.621 53.050 0.011 0.000 0.856 206 N CB -0.238 38.275 38.487 0.043 0.000 1.023 206 N HN 0.282 nan 8.380 nan 0.000 0.424 207 L N -0.616 120.627 121.223 0.033 0.000 2.291 207 L HA -0.003 4.338 4.340 0.001 0.000 0.214 207 L C 1.252 178.134 176.870 0.021 0.000 1.120 207 L CA 0.431 55.295 54.840 0.040 0.000 0.799 207 L CB -0.036 42.048 42.059 0.042 0.000 0.925 207 L HN 0.049 nan 8.230 nan 0.000 0.446 208 V N -0.516 119.406 119.914 0.013 0.000 3.514 208 V HA 0.006 4.127 4.120 0.001 0.000 0.301 208 V C 2.229 178.338 176.094 0.024 0.000 1.346 208 V CA 0.232 62.542 62.300 0.017 0.000 1.156 208 V CB -0.281 31.549 31.823 0.012 0.000 1.029 208 V HN 0.375 nan 8.190 nan 0.000 0.428 209 R N 0.762 121.276 120.500 0.023 0.000 2.113 209 R HA -0.248 4.092 4.340 0.001 0.000 0.244 209 R C 2.151 178.468 176.300 0.028 0.000 1.142 209 R CA 2.173 58.287 56.100 0.024 0.000 0.953 209 R CB -0.291 30.023 30.300 0.025 0.000 0.860 209 R HN 0.456 nan 8.270 nan 0.000 0.438 210 I N 1.310 121.898 120.570 0.031 0.000 2.335 210 I HA -0.264 3.907 4.170 0.001 0.000 0.251 210 I C 1.565 177.718 176.117 0.060 0.000 1.129 210 I CA 1.638 62.961 61.300 0.039 0.000 1.402 210 I CB -0.007 38.015 38.000 0.036 0.000 1.069 210 I HN 0.083 nan 8.210 nan 0.000 0.424 211 K N -0.500 119.937 120.400 0.063 0.000 2.243 211 K HA 0.027 4.348 4.320 0.001 0.000 0.201 211 K C 1.946 178.580 176.600 0.056 0.000 1.051 211 K CA 0.712 57.049 56.287 0.083 0.000 0.970 211 K CB -0.558 31.993 32.500 0.086 0.000 0.755 211 K HN 0.280 nan 8.250 nan 0.000 0.465 212 L N 1.649 122.895 121.223 0.039 0.000 2.156 212 L HA -0.003 4.338 4.340 0.001 0.000 0.208 212 L C 2.488 179.369 176.870 0.019 0.000 1.095 212 L CA 1.351 56.207 54.840 0.027 0.000 0.770 212 L CB -0.313 41.760 42.059 0.022 0.000 0.914 212 L HN 0.042 nan 8.230 nan 0.000 0.439 213 R N -0.367 120.145 120.500 0.021 0.000 2.083 213 R HA -0.201 4.140 4.340 0.001 0.000 0.237 213 R C 1.734 178.038 176.300 0.005 0.000 1.137 213 R CA 2.169 58.277 56.100 0.012 0.000 0.951 213 R CB -0.407 29.903 30.300 0.017 0.000 0.851 213 R HN 0.388 nan 8.270 nan 0.000 0.434 214 D N 0.092 120.506 120.400 0.023 0.000 2.117 214 D HA -0.172 4.469 4.640 0.001 0.000 0.198 214 D C 1.912 178.190 176.300 -0.036 0.000 0.982 214 D CA 1.059 55.057 54.000 -0.002 0.000 0.828 214 D CB -0.323 40.510 40.800 0.056 0.000 0.967 214 D HN 0.227 nan 8.370 nan 0.000 0.464 215 Q N 0.955 120.751 119.800 -0.006 0.000 2.061 215 Q HA -0.173 4.168 4.340 0.001 0.000 0.204 215 Q C 1.990 177.977 176.000 -0.020 0.000 0.984 215 Q CA 1.667 57.465 55.803 -0.008 0.000 0.846 215 Q CB -0.224 28.521 28.738 0.011 0.000 0.902 215 Q HN 0.363 nan 8.270 nan 0.000 0.421 216 Q N -0.634 119.155 119.800 -0.017 0.000 2.079 216 Q HA -0.103 4.237 4.340 0.001 0.000 0.200 216 Q C 2.256 178.233 176.000 -0.039 0.000 0.974 216 Q CA 1.293 57.083 55.803 -0.022 0.000 0.840 216 Q CB -0.127 28.602 28.738 -0.015 0.000 0.898 216 Q HN 0.314 nan 8.270 nan 0.000 0.430 217 R N 0.307 120.776 120.500 -0.050 0.000 2.096 217 R HA -0.188 4.152 4.340 0.001 0.000 0.240 217 R C 2.304 178.541 176.300 -0.105 0.000 1.139 217 R CA 1.308 57.362 56.100 -0.076 0.000 0.952 217 R CB -0.472 29.776 30.300 -0.087 0.000 0.854 217 R HN 0.172 nan 8.270 nan 0.000 0.436 218 L N 1.552 122.705 121.223 -0.117 0.000 2.017 218 L HA -0.159 4.182 4.340 0.001 0.000 0.208 218 L C 1.700 178.528 176.870 -0.070 0.000 1.073 218 L CA 1.843 56.606 54.840 -0.128 0.000 0.745 218 L CB -0.407 41.595 42.059 -0.096 0.000 0.894 218 L HN 0.128 nan 8.230 nan 0.000 0.432 219 E N -0.772 119.402 120.200 -0.044 0.000 2.077 219 E HA -0.226 4.125 4.350 0.001 0.000 0.193 219 E C 2.291 178.872 176.600 -0.032 0.000 0.989 219 E CA 1.412 57.796 56.400 -0.027 0.000 0.800 219 E CB -0.108 29.582 29.700 -0.018 0.000 0.746 219 E HN 0.483 nan 8.360 nan 0.000 0.452 220 R N -0.308 120.168 120.500 -0.040 0.000 2.093 220 R HA -0.046 4.295 4.340 0.001 0.000 0.224 220 R C 2.388 178.661 176.300 -0.045 0.000 1.101 220 R CA 1.760 57.837 56.100 -0.038 0.000 0.979 220 R CB -0.014 30.263 30.300 -0.038 0.000 0.877 220 R HN 0.258 nan 8.270 nan 0.000 0.441 221 T N -5.070 109.446 114.554 -0.064 0.000 2.955 221 T HA 0.233 4.584 4.350 0.001 0.000 0.251 221 T C 1.379 176.031 174.700 -0.081 0.000 1.002 221 T CA 0.478 62.535 62.100 -0.073 0.000 0.970 221 T CB 1.163 69.976 68.868 -0.092 0.000 1.091 221 T HN 0.323 nan 8.240 nan 0.000 0.495 222 G N 1.386 110.134 108.800 -0.087 0.000 2.184 222 G HA2 -0.200 3.761 3.960 0.001 0.000 0.264 222 G HA3 -0.200 3.761 3.960 0.001 0.000 0.264 222 G C -0.086 174.735 174.900 -0.131 0.000 0.975 222 G CA 0.415 45.475 45.100 -0.067 0.000 0.642 222 G HN 0.873 nan 8.290 nan 0.000 0.536 223 I N -0.427 119.964 120.570 -0.298 0.000 2.841 223 I HA 0.579 4.750 4.170 0.001 0.000 0.298 223 I C -1.121 174.539 176.117 -0.762 0.000 1.304 223 I CA -1.343 59.586 61.300 -0.619 0.000 1.019 223 I CB 1.671 39.486 38.000 -0.309 0.000 1.282 223 I HN -0.033 nan 8.210 nan 0.000 0.432 224 L N 7.284 127.719 121.223 -1.312 0.000 2.337 224 L HA 0.500 4.841 4.340 0.001 0.000 0.269 224 L C 1.007 177.705 176.870 -0.286 0.000 1.018 224 L CA -0.368 54.051 54.840 -0.701 0.000 0.876 224 L CB 1.523 43.064 42.059 -0.865 0.000 1.236 224 L HN 0.786 nan 8.230 nan 0.000 0.436 225 A N 2.143 124.929 122.820 -0.058 0.000 2.070 225 A HA -0.132 4.189 4.320 0.001 0.000 0.220 225 A C 1.981 179.711 177.584 0.244 0.000 1.159 225 A CA 1.394 53.482 52.037 0.085 0.000 0.656 225 A CB -0.156 18.947 19.000 0.172 0.000 0.800 225 A HN 0.804 nan 8.150 nan 0.000 0.453 226 E N -1.228 119.214 120.200 0.403 0.000 2.489 226 E HA -0.028 4.322 4.350 0.001 0.000 0.193 226 E C -0.588 176.219 176.600 0.345 0.000 1.057 226 E CA -0.166 56.496 56.400 0.436 0.000 0.866 226 E CB -0.329 29.596 29.700 0.374 0.000 0.916 226 E HN 0.526 nan 8.360 nan 0.000 0.500 227 Y N 1.157 121.563 120.300 0.177 0.000 2.307 227 Y HA 0.238 4.788 4.550 0.001 0.000 0.324 227 Y C -1.315 174.647 175.900 0.103 0.000 1.238 227 Y CA -2.370 55.858 58.100 0.214 0.000 1.280 227 Y CB 0.944 39.632 38.460 0.380 0.000 1.248 227 Y HN -0.144 nan 8.280 nan 0.000 0.508 228 P HA -0.183 nan 4.420 nan 0.000 0.218 228 P C 0.747 177.969 177.300 -0.130 0.000 1.148 228 P CA 1.619 64.618 63.100 -0.168 0.000 0.822 228 P CB 0.307 31.876 31.700 -0.219 0.000 0.784 229 Q N -0.814 118.929 119.800 -0.094 0.000 2.364 229 Q HA 0.003 4.344 4.340 0.001 0.000 0.207 229 Q C 2.090 178.072 176.000 -0.030 0.000 0.970 229 Q CA 1.316 56.973 55.803 -0.244 0.000 0.888 229 Q CB -0.988 27.382 28.738 -0.613 0.000 0.951 229 Q HN 0.203 nan 8.270 nan 0.000 0.469 230 A N 0.380 123.335 122.820 0.225 0.000 2.067 230 A HA -0.140 4.180 4.320 0.001 0.000 0.219 230 A C 1.122 178.701 177.584 -0.008 0.000 1.158 230 A CA 0.286 52.438 52.037 0.192 0.000 0.661 230 A CB -0.231 18.858 19.000 0.148 0.000 0.801 230 A HN 0.355 nan 8.150 nan 0.000 0.452 231 Q N 0.998 120.751 119.800 -0.080 0.000 2.296 231 Q HA 0.222 4.563 4.340 0.001 0.000 0.263 231 Q C -2.569 173.386 176.000 -0.075 0.000 1.026 231 Q CA -2.262 53.465 55.803 -0.127 0.000 0.912 231 Q CB 0.520 29.127 28.738 -0.219 0.000 1.198 231 Q HN 0.155 nan 8.270 nan 0.000 0.407 232 P HA -0.063 nan 4.420 nan 0.000 0.265 232 P C -1.052 176.225 177.300 -0.038 0.000 1.193 232 P CA 0.591 63.651 63.100 -0.067 0.000 0.765 232 P CB 0.330 31.993 31.700 -0.061 0.000 0.823 233 N N -0.398 118.255 118.700 -0.079 0.000 2.741 233 N HA -0.281 4.459 4.740 0.001 0.000 0.250 233 N C 0.095 175.626 175.510 0.034 0.000 1.115 233 N CA 0.274 53.313 53.050 -0.018 0.000 0.724 233 N CB -1.938 36.607 38.487 0.097 0.000 1.090 233 N HN 0.390 nan 8.380 nan 0.000 0.558 234 F N 0.554 120.352 119.950 -0.254 0.000 2.315 234 F HA 0.480 5.008 4.527 0.002 0.000 0.284 234 F C 1.027 176.665 175.800 -0.270 0.000 1.049 234 F CA 0.794 58.693 58.000 -0.168 0.000 1.323 234 F CB 0.142 39.016 39.000 -0.210 0.000 1.113 234 F HN 0.082 nan 8.300 nan 0.000 0.544 235 A N 0.511 122.851 122.820 -0.800 0.000 2.305 235 A HA 0.595 4.915 4.320 0.001 0.000 0.322 235 A C -1.571 175.444 177.584 -0.948 0.000 1.187 235 A CA -0.195 51.282 52.037 -0.933 0.000 0.825 235 A CB -0.132 18.195 19.000 -1.122 0.000 1.164 235 A HN 0.272 nan 8.150 nan 0.000 0.498 236 F N 0.562 120.480 119.950 -0.054 0.000 2.599 236 F HA 0.406 4.934 4.527 0.001 0.000 0.311 236 F C 0.158 176.084 175.800 0.210 0.000 1.076 236 F CA -0.825 57.206 58.000 0.051 0.000 0.937 236 F CB 1.888 40.895 39.000 0.013 0.000 1.282 236 F HN 0.742 nan 8.300 nan 0.000 0.460 237 D N 0.171 120.760 120.400 0.314 0.000 2.414 237 D HA 0.181 4.822 4.640 0.001 0.000 0.251 237 D C 1.230 177.638 176.300 0.180 0.000 1.252 237 D CA -0.602 53.543 54.000 0.241 0.000 0.999 237 D CB 0.459 41.354 40.800 0.160 0.000 1.093 237 D HN 0.669 nan 8.370 nan 0.000 0.515 238 R N -0.552 120.016 120.500 0.113 0.000 2.148 238 R HA -0.115 4.225 4.340 0.001 0.000 0.227 238 R C 0.126 176.457 176.300 0.053 0.000 1.103 238 R CA 1.147 57.287 56.100 0.067 0.000 0.983 238 R CB -0.453 29.870 30.300 0.038 0.000 0.874 238 R HN 0.309 nan 8.270 nan 0.000 0.451 239 D N 0.152 120.590 120.400 0.062 0.000 2.355 239 D HA 0.073 4.713 4.640 0.001 0.000 0.218 239 D C 1.098 177.427 176.300 0.048 0.000 1.004 239 D CA 1.208 55.236 54.000 0.047 0.000 0.880 239 D CB 0.541 41.370 40.800 0.047 0.000 0.911 239 D HN 0.580 nan 8.370 nan 0.000 0.528 240 G N 0.703 109.551 108.800 0.081 0.000 2.157 240 G HA2 -0.249 3.712 3.960 0.001 0.000 0.239 240 G HA3 -0.249 3.712 3.960 0.001 0.000 0.239 240 G C 0.153 175.165 174.900 0.187 0.000 0.982 240 G CA -0.452 44.688 45.100 0.066 0.000 0.650 240 G HN 0.200 nan 8.290 nan 0.000 0.527 241 N N 2.118 120.934 118.700 0.193 0.000 2.530 241 N HA 0.363 5.104 4.740 0.001 0.000 0.273 241 N C -2.338 173.318 175.510 0.243 0.000 1.173 241 N CA -0.774 52.389 53.050 0.188 0.000 0.967 241 N CB 1.274 39.821 38.487 0.099 0.000 1.109 241 N HN 0.208 nan 8.380 nan 0.000 0.453 242 P HA 0.151 nan 4.420 nan 0.000 0.275 242 P C -0.566 176.609 177.300 -0.208 0.000 1.227 242 P CA 0.002 63.008 63.100 -0.157 0.000 0.781 242 P CB 0.817 32.455 31.700 -0.103 0.000 0.906 243 L N 2.614 123.613 121.223 -0.374 0.000 2.295 243 L HA 0.375 4.715 4.340 0.001 0.000 0.281 243 L C 0.714 177.353 176.870 -0.385 0.000 1.018 243 L CA -0.244 54.412 54.840 -0.306 0.000 0.841 243 L CB 1.186 43.080 42.059 -0.275 0.000 1.218 243 L HN 0.461 nan 8.230 nan 0.000 0.424 244 S N 1.067 116.585 115.700 -0.304 0.000 2.634 244 S HA 0.525 4.996 4.470 0.001 0.000 0.296 244 S C 0.397 174.834 174.600 -0.271 0.000 1.104 244 S CA -0.689 57.343 58.200 -0.279 0.000 0.920 244 S CB 1.201 64.311 63.200 -0.150 0.000 1.111 244 S HN 0.392 nan 8.310 nan 0.000 0.493 245 F N 1.068 120.964 119.950 -0.089 0.000 2.641 245 F HA 0.026 4.554 4.527 0.002 0.000 0.298 245 F C 1.650 177.413 175.800 -0.062 0.000 1.146 245 F CA 0.488 58.441 58.000 -0.079 0.000 1.464 245 F CB -0.234 38.713 39.000 -0.089 0.000 1.101 245 F HN 0.561 nan 8.300 nan 0.000 0.585 246 D N 0.211 120.652 120.400 0.068 0.000 2.149 246 D HA -0.208 4.433 4.640 0.001 0.000 0.194 246 D C 1.433 177.744 176.300 0.018 0.000 1.001 246 D CA 1.384 55.402 54.000 0.029 0.000 0.849 246 D CB -0.273 40.526 40.800 -0.002 0.000 0.939 246 D HN 0.316 nan 8.370 nan 0.000 0.449 247 N N -0.434 118.261 118.700 -0.007 0.000 2.171 247 N HA 0.137 4.878 4.740 0.001 0.000 0.212 247 N C -0.006 175.497 175.510 -0.011 0.000 1.184 247 N CA -0.077 52.966 53.050 -0.012 0.000 0.888 247 N CB 1.626 40.097 38.487 -0.026 0.000 1.038 247 N HN 0.201 nan 8.380 nan 0.000 0.517 248 I N 1.515 122.083 120.570 -0.004 0.000 2.325 248 I HA 0.079 4.250 4.170 0.001 0.000 0.291 248 I C 1.304 177.467 176.117 0.076 0.000 1.019 248 I CA -0.000 61.304 61.300 0.007 0.000 1.302 248 I CB 1.374 39.320 38.000 -0.091 0.000 1.401 248 I HN -0.006 nan 8.210 nan 0.000 0.485 249 T N -0.125 114.458 114.554 0.048 0.000 3.010 249 T HA 0.145 4.496 4.350 0.001 0.000 0.257 249 T C 0.548 175.273 174.700 0.042 0.000 1.020 249 T CA -0.260 61.867 62.100 0.044 0.000 0.938 249 T CB 0.393 69.278 68.868 0.028 0.000 1.049 249 T HN 0.410 nan 8.240 nan 0.000 0.522 250 S N 0.701 116.430 115.700 0.048 0.000 2.542 250 S HA 0.600 5.071 4.470 0.001 0.000 0.293 250 S C -0.378 174.260 174.600 0.064 0.000 1.089 250 S CA -0.607 57.622 58.200 0.048 0.000 0.961 250 S CB 1.652 64.879 63.200 0.045 0.000 1.062 250 S HN 0.236 nan 8.310 nan 0.000 0.483 251 V N 6.573 126.524 119.914 0.062 0.000 2.539 251 V HA 0.146 4.267 4.120 0.001 0.000 0.300 251 V C -1.570 174.603 176.094 0.131 0.000 1.019 251 V CA -0.341 62.005 62.300 0.077 0.000 1.160 251 V CB -0.423 31.455 31.823 0.091 0.000 0.901 251 V HN 0.719 nan 8.190 nan 0.000 0.481 252 P HA 0.387 nan 4.420 nan 0.000 0.283 252 P C -0.602 176.891 177.300 0.322 0.000 1.278 252 P CA -1.032 62.192 63.100 0.206 0.000 0.834 252 P CB 1.017 32.800 31.700 0.139 0.000 1.150 253 R N -0.495 120.166 120.500 0.269 0.000 2.442 253 R HA 0.379 4.720 4.340 0.001 0.000 0.291 253 R C 1.251 177.777 176.300 0.376 0.000 1.069 253 R CA 0.245 56.488 56.100 0.238 0.000 1.022 253 R CB 0.012 30.398 30.300 0.144 0.000 0.976 253 R HN 0.663 nan 8.270 nan 0.000 0.443 254 G N 1.542 110.480 108.800 0.230 0.000 3.774 254 G HA2 0.302 4.263 3.960 0.001 0.000 0.287 254 G HA3 0.302 4.263 3.960 0.001 0.000 0.287 254 G C 0.822 175.851 174.900 0.215 0.000 1.030 254 G CA 0.221 45.489 45.100 0.280 0.000 0.824 254 G HN 0.928 nan 8.290 nan 0.000 0.518 255 G N 1.582 110.176 108.800 -0.343 0.000 2.660 255 G HA2 -0.378 3.582 3.960 0.001 0.000 0.321 255 G HA3 -0.378 3.582 3.960 0.001 0.000 0.321 255 G C 0.722 175.100 174.900 -0.871 0.000 1.246 255 G CA 0.430 44.634 45.100 -1.493 0.000 1.000 255 G HN 0.378 nan 8.290 nan 0.000 0.550 256 N N 2.538 120.586 118.700 -1.087 0.000 2.378 256 N HA 0.491 5.232 4.740 0.001 0.000 0.243 256 N C 0.884 176.203 175.510 -0.318 0.000 1.137 256 N CA 0.740 53.295 53.050 -0.824 0.000 0.862 256 N CB 0.252 38.119 38.487 -1.033 0.000 1.116 256 N HN 0.891 nan 8.380 nan 0.000 0.499 257 A N -0.405 122.451 122.820 0.061 0.000 2.366 257 A HA 0.449 4.770 4.320 0.001 0.000 0.250 257 A C 1.585 179.257 177.584 0.147 0.000 1.099 257 A CA 0.281 52.481 52.037 0.271 0.000 0.794 257 A CB -0.028 19.044 19.000 0.121 0.000 1.056 257 A HN 0.278 nan 8.150 nan 0.000 0.499 258 G N -0.996 107.915 108.800 0.184 0.000 2.572 258 G HA2 0.405 4.366 3.960 0.001 0.000 0.216 258 G HA3 0.405 4.366 3.960 0.001 0.000 0.216 258 G C 1.240 176.161 174.900 0.036 0.000 1.133 258 G CA 1.013 46.222 45.100 0.181 0.000 0.791 258 G HN 2.190 nan 8.290 nan 0.000 0.538 259 G N -0.149 108.636 108.800 -0.024 0.000 2.583 259 G HA2 -0.120 3.841 3.960 0.001 0.000 0.292 259 G HA3 -0.120 3.841 3.960 0.001 0.000 0.292 259 G C 1.399 176.305 174.900 0.010 0.000 1.203 259 G CA 0.562 45.644 45.100 -0.029 0.000 0.987 259 G HN 1.147 nan 8.290 nan 0.000 0.554 260 G N 1.181 109.982 108.800 0.002 0.000 2.598 260 G HA2 0.453 4.414 3.960 0.001 0.000 0.215 260 G HA3 0.453 4.414 3.960 0.001 0.000 0.215 260 G C 1.100 176.003 174.900 0.005 0.000 1.131 260 G CA 1.401 46.504 45.100 0.006 0.000 0.785 260 G HN 1.555 nan 8.290 nan 0.000 0.539 261 G N -0.907 107.899 108.800 0.010 0.000 2.588 261 G HA2 0.429 4.390 3.960 0.001 0.000 0.281 261 G HA3 0.429 4.390 3.960 0.001 0.000 0.281 261 G C 0.065 175.002 174.900 0.060 0.000 1.236 261 G CA -0.519 44.601 45.100 0.033 0.000 0.969 261 G HN 0.162 nan 8.290 nan 0.000 0.504 262 Q N -0.245 119.603 119.800 0.080 0.000 2.492 262 Q HA 0.144 4.485 4.340 0.001 0.000 0.238 262 Q C -2.084 174.036 176.000 0.199 0.000 1.045 262 Q CA -1.101 54.764 55.803 0.104 0.000 0.934 262 Q CB 0.204 29.002 28.738 0.100 0.000 1.276 262 Q HN 0.200 nan 8.270 nan 0.000 0.521 263 P HA 0.078 nan 4.420 nan 0.000 0.265 263 P C -0.507 177.089 177.300 0.494 0.000 1.187 263 P CA 0.411 63.733 63.100 0.371 0.000 0.766 263 P CB 0.438 32.377 31.700 0.398 0.000 0.820 264 G N 1.119 110.210 108.800 0.485 0.000 2.645 264 G HA2 0.586 4.546 3.960 0.001 0.000 0.292 264 G HA3 0.586 4.546 3.960 0.001 0.000 0.292 264 G C -2.433 172.262 174.900 -0.343 0.000 1.415 264 G CA -0.463 44.759 45.100 0.202 0.000 0.785 264 G HN 0.510 nan 8.290 nan 0.000 0.483 265 W N -0.146 120.404 121.300 -1.250 0.000 3.066 265 W HA 0.537 5.198 4.660 0.001 0.000 0.330 265 W C -1.600 174.459 176.519 -0.767 0.000 1.253 265 W CA -0.904 55.828 57.345 -1.022 0.000 1.187 265 W CB 2.284 30.889 29.460 -1.425 0.000 1.434 265 W HN 0.551 nan 8.180 nan 0.000 0.572 266 M N 3.965 123.187 119.600 -0.630 0.000 2.077 266 M HA 0.410 4.890 4.480 0.001 0.000 0.348 266 M C -1.316 175.013 176.300 0.049 0.000 1.252 266 M CA 0.240 55.411 55.300 -0.215 0.000 1.096 266 M CB 0.036 32.475 32.600 -0.269 0.000 1.568 266 M HN 0.165 nan 8.290 nan 0.000 0.456 267 L N 4.857 126.208 121.223 0.213 0.000 2.317 267 L HA 0.515 4.856 4.340 0.001 0.000 0.281 267 L C 0.028 177.030 176.870 0.221 0.000 1.024 267 L CA -1.050 53.948 54.840 0.264 0.000 0.810 267 L CB 1.618 43.863 42.059 0.309 0.000 1.240 267 L HN 0.588 nan 8.230 nan 0.000 0.427 268 K N 1.361 121.748 120.400 -0.022 0.000 2.382 268 K HA 0.327 4.648 4.320 0.001 0.000 0.275 268 K C -0.699 175.826 176.600 -0.124 0.000 1.009 268 K CA -0.361 55.662 56.287 -0.440 0.000 0.970 268 K CB 0.814 32.803 32.500 -0.850 0.000 0.934 268 K HN 0.530 nan 8.250 nan 0.000 0.479 269 C N 1.402 120.617 119.300 -0.141 0.000 2.668 269 C HA 0.325 4.786 4.460 0.001 0.000 0.355 269 C C 0.050 175.123 174.990 0.139 0.000 1.277 269 C CA -1.073 57.969 59.018 0.040 0.000 1.787 269 C CB 1.201 28.922 27.740 -0.030 0.000 2.233 269 C HN 0.801 nan 8.230 nan 0.000 0.495 270 K N 0.455 120.931 120.400 0.127 0.000 2.491 270 K HA 0.304 4.624 4.320 0.001 0.000 0.279 270 K C 1.046 177.684 176.600 0.063 0.000 1.026 270 K CA 1.559 57.913 56.287 0.113 0.000 1.070 270 K CB -0.378 32.163 32.500 0.068 0.000 0.887 270 K HN 1.204 nan 8.250 nan 0.000 0.481 271 G N 4.738 113.541 108.800 0.005 0.000 2.176 271 G HA2 -0.199 3.762 3.960 0.001 0.000 0.232 271 G HA3 -0.199 3.762 3.960 0.001 0.000 0.232 271 G C 0.619 175.457 174.900 -0.105 0.000 0.986 271 G CA 0.323 45.377 45.100 -0.076 0.000 0.643 271 G HN 0.916 nan 8.290 nan 0.000 0.522 272 W N 0.929 122.158 121.300 -0.118 0.000 2.364 272 W HA -0.025 4.636 4.660 0.001 0.000 0.281 272 W C 1.167 177.668 176.519 -0.030 0.000 1.219 272 W CA 1.464 58.711 57.345 -0.164 0.000 1.220 272 W CB -0.677 28.554 29.460 -0.381 0.000 1.127 272 W HN 0.409 nan 8.180 nan 0.000 0.556 273 E N 0.890 120.562 120.200 -0.880 0.000 2.150 273 E HA -0.141 4.210 4.350 0.001 0.000 0.193 273 E C 2.117 178.548 176.600 -0.282 0.000 0.985 273 E CA 2.793 58.719 56.400 -0.790 0.000 0.814 273 E CB -0.425 28.715 29.700 -0.933 0.000 0.752 273 E HN 0.363 nan 8.360 nan 0.000 0.466 274 T N -2.621 111.813 114.554 -0.199 0.000 3.084 274 T HA 0.134 4.485 4.350 0.001 0.000 0.270 274 T C -0.145 174.543 174.700 -0.019 0.000 1.008 274 T CA -0.459 61.588 62.100 -0.088 0.000 0.900 274 T CB 0.367 69.179 68.868 -0.093 0.000 1.084 274 T HN -0.134 nan 8.240 nan 0.000 0.538 275 D N 0.819 121.229 120.400 0.018 0.000 2.476 275 D HA 0.591 5.231 4.640 0.001 0.000 0.251 275 D C 1.014 177.413 176.300 0.165 0.000 1.291 275 D CA -0.474 53.569 54.000 0.073 0.000 0.939 275 D CB 1.600 42.433 40.800 0.056 0.000 1.221 275 D HN 0.083 nan 8.370 nan 0.000 0.567 276 A N 3.271 126.191 122.820 0.165 0.000 2.131 276 A HA -0.113 4.207 4.320 0.001 0.000 0.220 276 A C 1.043 178.806 177.584 0.299 0.000 1.158 276 A CA 1.142 53.313 52.037 0.224 0.000 0.665 276 A CB 0.122 19.194 19.000 0.121 0.000 0.795 276 A HN 0.482 nan 8.150 nan 0.000 0.460 277 D N -1.243 119.308 120.400 0.253 0.000 2.479 277 D HA 0.133 4.774 4.640 0.001 0.000 0.218 277 D C 0.071 176.533 176.300 0.270 0.000 1.177 277 D CA 0.154 54.302 54.000 0.247 0.000 0.830 277 D CB 0.301 41.177 40.800 0.127 0.000 1.014 277 D HN 0.170 nan 8.370 nan 0.000 0.503 278 S N 0.745 116.595 115.700 0.250 0.000 4.087 278 S HA 0.226 4.697 4.470 0.001 0.000 0.213 278 S C -0.965 173.547 174.600 -0.147 0.000 1.415 278 S CA -0.214 58.010 58.200 0.040 0.000 0.893 278 S CB -0.640 62.563 63.200 0.006 0.000 1.529 278 S HN 0.026 nan 8.310 nan 0.000 0.457 279 Y N 0.281 120.588 120.300 0.011 0.000 2.597 279 Y HA 0.529 5.080 4.550 0.001 0.000 0.340 279 Y C -0.152 175.739 175.900 -0.016 0.000 1.097 279 Y CA -1.177 56.935 58.100 0.020 0.000 1.037 279 Y CB 1.692 40.169 38.460 0.027 0.000 1.305 279 Y HN 0.225 nan 8.280 nan 0.000 0.463 280 V N -1.274 118.748 119.914 0.180 0.000 2.960 280 V HA 0.582 4.703 4.120 0.001 0.000 0.315 280 V C -1.658 174.564 176.094 0.214 0.000 1.087 280 V CA -1.173 61.209 62.300 0.136 0.000 0.982 280 V CB 2.064 33.915 31.823 0.046 0.000 1.039 280 V HN 0.703 nan 8.190 nan 0.000 0.437 281 Y N 2.939 123.305 120.300 0.109 0.000 2.326 281 Y HA 0.668 5.219 4.550 0.001 0.000 0.337 281 Y C -0.867 175.162 175.900 0.215 0.000 1.023 281 Y CA -0.946 57.224 58.100 0.117 0.000 1.143 281 Y CB 1.465 39.944 38.460 0.032 0.000 1.183 281 Y HN 0.760 nan 8.280 nan 0.000 0.485 282 F N 5.691 125.472 119.950 -0.282 0.000 2.493 282 F HA 0.449 4.977 4.527 0.001 0.000 0.329 282 F C -0.439 175.388 175.800 0.045 0.000 1.126 282 F CA -0.561 57.449 58.000 0.016 0.000 0.937 282 F CB 1.246 40.365 39.000 0.198 0.000 1.146 282 F HN 0.500 nan 8.300 nan 0.000 0.442 283 T N 4.505 118.958 114.554 -0.168 0.000 2.824 283 T HA 0.593 4.944 4.350 0.001 0.000 0.280 283 T C -0.345 174.390 174.700 0.057 0.000 0.995 283 T CA -0.654 61.494 62.100 0.081 0.000 1.009 283 T CB 1.213 70.134 68.868 0.089 0.000 0.955 283 T HN 0.513 nan 8.240 nan 0.000 0.452 284 I N 3.040 123.783 120.570 0.288 0.000 2.395 284 I HA 0.398 4.569 4.170 0.001 0.000 0.282 284 I C 0.869 177.112 176.117 0.210 0.000 1.107 284 I CA -0.895 60.564 61.300 0.266 0.000 1.210 284 I CB 0.290 38.449 38.000 0.264 0.000 1.456 284 I HN 0.880 nan 8.210 nan 0.000 0.504 285 A N 3.747 126.656 122.820 0.148 0.000 2.450 285 A HA 0.502 4.823 4.320 0.001 0.000 0.255 285 A C 1.482 179.157 177.584 0.151 0.000 1.096 285 A CA 0.280 52.389 52.037 0.120 0.000 0.778 285 A CB 0.712 19.759 19.000 0.077 0.000 1.031 285 A HN 0.835 nan 8.150 nan 0.000 0.494 286 A N 2.698 125.589 122.820 0.118 0.000 1.940 286 A HA -0.192 4.128 4.320 0.001 0.000 0.219 286 A C 1.711 179.379 177.584 0.141 0.000 1.176 286 A CA 1.892 54.001 52.037 0.120 0.000 0.631 286 A CB -0.584 18.456 19.000 0.066 0.000 0.814 286 A HN 1.024 nan 8.150 nan 0.000 0.446 287 N N -0.839 117.929 118.700 0.113 0.000 2.461 287 N HA 0.031 4.772 4.740 0.001 0.000 0.188 287 N C 0.780 176.370 175.510 0.133 0.000 1.134 287 N CA 0.545 53.661 53.050 0.110 0.000 0.878 287 N CB -0.169 38.360 38.487 0.070 0.000 0.972 287 N HN 0.538 nan 8.380 nan 0.000 0.456 288 M N -1.420 118.281 119.600 0.167 0.000 2.405 288 M HA 0.151 4.632 4.480 0.001 0.000 0.292 288 M C 0.919 177.344 176.300 0.208 0.000 1.111 288 M CA -0.477 54.914 55.300 0.152 0.000 0.979 288 M CB 0.215 32.877 32.600 0.104 0.000 1.426 288 M HN 0.176 nan 8.290 nan 0.000 0.509 289 W N 3.489 124.831 121.300 0.069 0.000 2.335 289 W HA -0.102 4.559 4.660 0.001 0.000 0.311 289 W C -1.285 175.291 176.519 0.094 0.000 1.213 289 W CA 1.976 59.372 57.345 0.086 0.000 1.274 289 W CB -1.030 28.481 29.460 0.085 0.000 1.148 289 W HN 0.136 nan 8.180 nan 0.000 0.498 290 P HA -0.207 nan 4.420 nan 0.000 0.217 290 P C 1.268 178.514 177.300 -0.090 0.000 1.150 290 P CA 2.191 65.254 63.100 -0.063 0.000 0.832 290 P CB -0.211 31.519 31.700 0.051 0.000 0.787 291 Q N -0.556 119.237 119.800 -0.012 0.000 2.061 291 Q HA -0.130 4.211 4.340 0.001 0.000 0.204 291 Q C 2.198 178.120 176.000 -0.129 0.000 0.984 291 Q CA 1.404 57.238 55.803 0.052 0.000 0.846 291 Q CB -1.066 27.747 28.738 0.125 0.000 0.902 291 Q HN 0.252 nan 8.270 nan 0.000 0.421 292 I N -0.359 120.084 120.570 -0.212 0.000 2.163 292 I HA -0.358 3.813 4.170 0.001 0.000 0.243 292 I C 2.088 177.938 176.117 -0.446 0.000 1.085 292 I CA 0.854 61.966 61.300 -0.313 0.000 1.347 292 I CB -0.345 37.515 38.000 -0.234 0.000 1.044 292 I HN 0.308 nan 8.210 nan 0.000 0.408 293 C N 0.530 119.488 119.300 -0.571 0.000 2.413 293 C HA -0.187 4.274 4.460 0.001 0.000 0.276 293 C C 2.465 177.284 174.990 -0.284 0.000 1.248 293 C CA 0.877 59.613 59.018 -0.471 0.000 1.742 293 C CB -1.062 26.403 27.740 -0.458 0.000 2.017 293 C HN 0.526 nan 8.230 nan 0.000 0.481 294 D N 0.076 120.363 120.400 -0.188 0.000 2.097 294 D HA -0.144 4.497 4.640 0.001 0.000 0.195 294 D C 2.051 178.294 176.300 -0.096 0.000 0.989 294 D CA 1.064 55.035 54.000 -0.048 0.000 0.827 294 D CB -0.551 40.334 40.800 0.142 0.000 0.966 294 D HN 0.481 nan 8.370 nan 0.000 0.456 295 M N 0.600 119.943 119.600 -0.429 0.000 2.080 295 M HA -0.144 4.337 4.480 0.001 0.000 0.260 295 M C 1.774 177.906 176.300 -0.279 0.000 1.068 295 M CA 1.565 56.435 55.300 -0.717 0.000 1.109 295 M CB -0.024 31.800 32.600 -1.293 0.000 1.342 295 M HN 0.081 nan 8.290 nan 0.000 0.405 296 I N -3.236 117.164 120.570 -0.283 0.000 3.875 296 I HA 0.177 4.348 4.170 0.001 0.000 0.329 296 I C -0.179 175.866 176.117 -0.120 0.000 1.295 296 I CA 0.043 61.228 61.300 -0.191 0.000 1.129 296 I CB -0.441 37.425 38.000 -0.224 0.000 1.008 296 I HN 0.254 nan 8.210 nan 0.000 0.413 297 D N 2.763 123.091 120.400 -0.119 0.000 2.705 297 D HA -0.163 4.478 4.640 0.001 0.000 0.240 297 D C -0.264 175.893 176.300 -0.239 0.000 1.137 297 D CA 0.722 54.653 54.000 -0.116 0.000 0.677 297 D CB -0.388 40.385 40.800 -0.045 0.000 1.049 297 D HN 0.391 nan 8.370 nan 0.000 0.427 298 K N 0.402 120.584 120.400 -0.364 0.000 2.961 298 K HA 0.218 4.539 4.320 0.001 0.000 0.187 298 K C -1.766 174.591 176.600 -0.404 0.000 1.110 298 K CA -1.309 54.604 56.287 -0.623 0.000 0.968 298 K CB 1.313 33.053 32.500 -1.266 0.000 1.287 298 K HN 0.220 nan 8.250 nan 0.000 0.578 299 P HA -0.209 nan 4.420 nan 0.000 0.219 299 P C 0.981 178.234 177.300 -0.079 0.000 1.146 299 P CA 1.196 64.218 63.100 -0.129 0.000 0.808 299 P CB 0.334 31.983 31.700 -0.085 0.000 0.779 300 E N -1.139 118.985 120.200 -0.128 0.000 2.333 300 E HA -0.174 4.177 4.350 0.001 0.000 0.198 300 E C 1.207 177.890 176.600 0.137 0.000 1.007 300 E CA 0.837 57.221 56.400 -0.027 0.000 0.845 300 E CB -0.962 28.698 29.700 -0.066 0.000 0.766 300 E HN 0.297 nan 8.360 nan 0.000 0.507 301 W N 1.828 123.049 121.300 -0.132 0.000 3.003 301 W HA 0.247 4.908 4.660 0.001 0.000 0.257 301 W C 1.812 178.474 176.519 0.238 0.000 1.308 301 W CA -0.431 56.877 57.345 -0.061 0.000 1.529 301 W CB -0.022 29.343 29.460 -0.159 0.000 1.115 301 W HN 0.086 nan 8.180 nan 0.000 0.659 302 K N 0.036 120.617 120.400 0.302 0.000 2.057 302 K HA -0.125 4.196 4.320 0.001 0.000 0.206 302 K C 0.733 177.502 176.600 0.281 0.000 1.050 302 K CA 1.459 57.908 56.287 0.270 0.000 0.935 302 K CB -0.123 32.446 32.500 0.114 0.000 0.715 302 K HN -0.025 nan 8.250 nan 0.000 0.439 303 D N 0.433 120.955 120.400 0.204 0.000 2.369 303 D HA -0.009 4.632 4.640 0.001 0.000 0.211 303 D C -0.255 176.134 176.300 0.148 0.000 1.077 303 D CA 0.227 54.319 54.000 0.153 0.000 0.842 303 D CB 0.202 41.064 40.800 0.104 0.000 0.947 303 D HN 0.064 nan 8.370 nan 0.000 0.509 304 D N 1.664 122.186 120.400 0.203 0.000 2.316 304 D HA 0.069 4.710 4.640 0.001 0.000 0.245 304 D C -1.481 174.899 176.300 0.133 0.000 1.171 304 D CA -2.012 52.100 54.000 0.186 0.000 0.856 304 D CB 2.150 43.120 40.800 0.284 0.000 1.090 304 D HN -0.073 nan 8.370 nan 0.000 0.476 305 P HA -0.060 nan 4.420 nan 0.000 0.226 305 P C 0.897 178.128 177.300 -0.116 0.000 1.153 305 P CA 0.432 63.516 63.100 -0.026 0.000 0.777 305 P CB 0.197 31.880 31.700 -0.027 0.000 0.794 306 A N -1.587 121.161 122.820 -0.119 0.000 2.121 306 A HA -0.131 4.190 4.320 0.001 0.000 0.218 306 A C 1.501 178.702 177.584 -0.639 0.000 1.154 306 A CA 1.177 53.011 52.037 -0.338 0.000 0.679 306 A CB -1.147 17.661 19.000 -0.320 0.000 0.795 306 A HN 0.195 nan 8.150 nan 0.000 0.458 307 Y N -1.242 118.852 120.300 -0.344 0.000 2.512 307 Y HA 0.071 4.622 4.550 0.001 0.000 0.268 307 Y C 1.651 177.066 175.900 -0.808 0.000 1.102 307 Y CA 0.256 58.032 58.100 -0.541 0.000 1.261 307 Y CB 0.251 38.514 38.460 -0.330 0.000 1.250 307 Y HN 0.491 nan 8.280 nan 0.000 0.506 308 N N 0.370 118.887 118.700 -0.306 0.000 2.270 308 N HA 0.036 4.777 4.740 0.001 0.000 0.198 308 N C -0.125 175.224 175.510 -0.270 0.000 1.117 308 N CA 0.574 53.433 53.050 -0.317 0.000 0.845 308 N CB -0.304 38.272 38.487 0.148 0.000 0.980 308 N HN 0.173 nan 8.380 nan 0.000 0.486 309 T N -4.887 109.479 114.554 -0.314 0.000 2.906 309 T HA 0.349 4.700 4.350 0.001 0.000 0.295 309 T C 0.420 174.982 174.700 -0.230 0.000 1.075 309 T CA -0.957 61.031 62.100 -0.186 0.000 1.005 309 T CB 0.840 69.647 68.868 -0.101 0.000 1.136 309 T HN -0.059 nan 8.240 nan 0.000 0.498 310 F N 1.774 121.593 119.950 -0.219 0.000 2.091 310 F HA -0.073 4.455 4.527 0.001 0.000 0.299 310 F C 1.991 177.667 175.800 -0.206 0.000 1.103 310 F CA 1.919 59.799 58.000 -0.200 0.000 1.228 310 F CB -0.356 38.574 39.000 -0.117 0.000 0.984 310 F HN 0.705 nan 8.300 nan 0.000 0.477 311 E N 0.314 120.389 120.200 -0.209 0.000 2.072 311 E HA -0.044 4.306 4.350 0.001 0.000 0.191 311 E C 2.511 178.886 176.600 -0.376 0.000 0.985 311 E CA 1.221 57.444 56.400 -0.295 0.000 0.801 311 E CB -1.101 28.548 29.700 -0.086 0.000 0.750 311 E HN 0.517 nan 8.360 nan 0.000 0.452 312 G N 0.541 109.135 108.800 -0.342 0.000 2.432 312 G HA2 -0.280 3.681 3.960 0.001 0.000 0.219 312 G HA3 -0.280 3.681 3.960 0.001 0.000 0.219 312 G C 1.468 176.057 174.900 -0.518 0.000 1.135 312 G CA 0.464 45.332 45.100 -0.386 0.000 0.767 312 G HN 0.126 nan 8.290 nan 0.000 0.550 313 R N -0.196 119.948 120.500 -0.593 0.000 2.276 313 R HA 0.125 4.466 4.340 0.001 0.000 0.203 313 R C 2.425 178.381 176.300 -0.572 0.000 1.017 313 R CA 0.150 55.866 56.100 -0.639 0.000 1.010 313 R CB -0.083 29.822 30.300 -0.659 0.000 0.900 313 R HN 0.284 nan 8.270 nan 0.000 0.469 314 V N 2.454 122.011 119.914 -0.595 0.000 2.392 314 V HA -0.254 3.867 4.120 0.001 0.000 0.249 314 V C 1.773 177.651 176.094 -0.361 0.000 1.059 314 V CA 2.233 64.227 62.300 -0.510 0.000 1.051 314 V CB -0.498 31.028 31.823 -0.494 0.000 0.658 314 V HN 0.466 nan 8.190 nan 0.000 0.455 315 D N 0.579 120.774 120.400 -0.343 0.000 2.349 315 D HA -0.112 4.529 4.640 0.001 0.000 0.224 315 D C 1.265 177.394 176.300 -0.284 0.000 1.029 315 D CA 0.739 54.576 54.000 -0.272 0.000 0.879 315 D CB -0.218 40.439 40.800 -0.238 0.000 0.906 315 D HN 0.709 nan 8.370 nan 0.000 0.528 316 K N -1.207 118.978 120.400 -0.359 0.000 2.603 316 K HA 0.142 4.463 4.320 0.001 0.000 0.202 316 K C 1.151 177.534 176.600 -0.363 0.000 1.279 316 K CA -0.458 55.620 56.287 -0.350 0.000 1.056 316 K CB -0.393 31.842 32.500 -0.441 0.000 1.062 316 K HN -0.046 nan 8.250 nan 0.000 0.606 317 L N 1.286 122.272 121.223 -0.395 0.000 2.083 317 L HA 0.024 4.365 4.340 0.001 0.000 0.209 317 L C 1.900 178.555 176.870 -0.359 0.000 1.083 317 L CA 1.699 56.290 54.840 -0.415 0.000 0.752 317 L CB -0.257 41.594 42.059 -0.347 0.000 0.899 317 L HN 0.273 nan 8.230 nan 0.000 0.433 318 M N -1.050 118.324 119.600 -0.377 0.000 2.229 318 M HA -0.139 4.342 4.480 0.001 0.000 0.264 318 M C 1.858 178.062 176.300 -0.160 0.000 1.063 318 M CA 1.183 56.245 55.300 -0.398 0.000 1.114 318 M CB -1.384 30.594 32.600 -1.036 0.000 1.387 318 M HN 0.258 nan 8.290 nan 0.000 0.420 319 D N 0.653 120.973 120.400 -0.134 0.000 2.097 319 D HA -0.093 4.548 4.640 0.001 0.000 0.195 319 D C 2.210 178.534 176.300 0.040 0.000 0.989 319 D CA 1.212 55.203 54.000 -0.015 0.000 0.827 319 D CB -0.147 40.632 40.800 -0.034 0.000 0.966 319 D HN 0.365 nan 8.370 nan 0.000 0.456 320 I N 0.385 120.919 120.570 -0.059 0.000 2.179 320 I HA -0.279 3.892 4.170 0.001 0.000 0.242 320 I C 2.266 178.400 176.117 0.027 0.000 1.088 320 I CA 0.871 62.183 61.300 0.020 0.000 1.357 320 I CB -0.281 37.650 38.000 -0.115 0.000 1.051 320 I HN -0.131 nan 8.210 nan 0.000 0.409 321 F N 1.301 121.246 119.950 -0.009 0.000 2.126 321 F HA -0.274 4.254 4.527 0.001 0.000 0.299 321 F C 3.031 178.792 175.800 -0.065 0.000 1.096 321 F CA 1.756 59.721 58.000 -0.059 0.000 1.255 321 F CB -1.202 37.708 39.000 -0.150 0.000 0.997 321 F HN 0.169 nan 8.300 nan 0.000 0.479 322 S N -0.348 115.448 115.700 0.160 0.000 2.382 322 S HA -0.255 4.216 4.470 0.001 0.000 0.228 322 S C 2.019 176.669 174.600 0.083 0.000 1.027 322 S CA 1.015 59.282 58.200 0.111 0.000 0.991 322 S CB -1.343 61.932 63.200 0.125 0.000 0.823 322 S HN 0.323 nan 8.310 nan 0.000 0.469 323 F N 2.293 122.241 119.950 -0.003 0.000 2.163 323 F HA 0.198 4.725 4.527 0.001 0.000 0.297 323 F C 1.907 177.613 175.800 -0.156 0.000 1.094 323 F CA 0.704 58.689 58.000 -0.024 0.000 1.290 323 F CB -0.442 38.613 39.000 0.092 0.000 1.017 323 F HN 0.144 nan 8.300 nan 0.000 0.483 324 I N 0.421 120.816 120.570 -0.292 0.000 2.163 324 I HA -0.336 3.834 4.170 0.001 0.000 0.243 324 I C 2.490 178.007 176.117 -1.000 0.000 1.085 324 I CA 1.975 62.868 61.300 -0.678 0.000 1.347 324 I CB -0.677 36.934 38.000 -0.648 0.000 1.044 324 I HN 0.246 nan 8.210 nan 0.000 0.408 325 E N 0.701 120.516 120.200 -0.643 0.000 2.130 325 E HA -0.292 4.059 4.350 0.001 0.000 0.196 325 E C 2.097 178.431 176.600 -0.443 0.000 0.998 325 E CA 2.151 58.229 56.400 -0.536 0.000 0.806 325 E CB -0.029 29.567 29.700 -0.174 0.000 0.738 325 E HN 0.626 nan 8.360 nan 0.000 0.459 326 T N -0.915 113.405 114.554 -0.391 0.000 2.881 326 T HA -0.106 4.245 4.350 0.001 0.000 0.270 326 T C 1.569 176.110 174.700 -0.265 0.000 1.068 326 T CA 0.832 62.769 62.100 -0.271 0.000 1.131 326 T CB -0.093 68.622 68.868 -0.255 0.000 0.871 326 T HN -0.008 nan 8.240 nan 0.000 0.479 327 K N 0.527 120.668 120.400 -0.432 0.000 2.439 327 K HA 0.116 4.437 4.320 0.001 0.000 0.197 327 K C 0.888 177.626 176.600 0.231 0.000 1.041 327 K CA 0.436 56.627 56.287 -0.159 0.000 0.970 327 K CB -0.315 32.077 32.500 -0.179 0.000 0.773 327 K HN 0.490 nan 8.250 nan 0.000 0.479 328 F N -0.117 119.855 119.950 0.037 0.000 2.695 328 F HA 0.313 4.841 4.527 0.001 0.000 0.303 328 F C 1.843 177.670 175.800 0.044 0.000 1.091 328 F CA -1.146 56.899 58.000 0.075 0.000 1.300 328 F CB -0.861 38.160 39.000 0.035 0.000 1.071 328 F HN -0.127 nan 8.300 nan 0.000 0.578 329 A N -0.197 122.732 122.820 0.182 0.000 1.972 329 A HA -0.134 4.187 4.320 0.001 0.000 0.219 329 A C 1.437 179.096 177.584 0.127 0.000 1.169 329 A CA 1.855 53.980 52.037 0.147 0.000 0.635 329 A CB -0.379 18.681 19.000 0.099 0.000 0.810 329 A HN 0.161 nan 8.150 nan 0.000 0.446 330 D N -0.609 119.849 120.400 0.096 0.000 2.462 330 D HA 0.199 4.840 4.640 0.001 0.000 0.221 330 D C -0.269 176.059 176.300 0.047 0.000 1.173 330 D CA 0.247 54.281 54.000 0.056 0.000 0.831 330 D CB 0.406 41.220 40.800 0.024 0.000 1.001 330 D HN 0.414 nan 8.370 nan 0.000 0.499 331 K N 1.233 121.679 120.400 0.078 0.000 2.316 331 K HA 0.251 4.572 4.320 0.001 0.000 0.251 331 K C -0.470 176.159 176.600 0.049 0.000 0.934 331 K CA -0.906 55.414 56.287 0.055 0.000 0.802 331 K CB 2.124 34.664 32.500 0.068 0.000 1.171 331 K HN -0.102 nan 8.250 nan 0.000 0.426 332 D N 0.975 121.398 120.400 0.039 0.000 2.398 332 D HA -0.016 4.625 4.640 0.001 0.000 0.247 332 D C 0.888 177.158 176.300 -0.050 0.000 1.227 332 D CA -0.417 53.594 54.000 0.019 0.000 0.980 332 D CB 0.744 41.588 40.800 0.073 0.000 1.106 332 D HN 0.527 nan 8.370 nan 0.000 0.493 333 K N -0.231 120.063 120.400 -0.176 0.000 2.147 333 K HA -0.151 4.170 4.320 0.001 0.000 0.205 333 K C 1.691 178.099 176.600 -0.319 0.000 1.049 333 K CA 1.104 57.206 56.287 -0.307 0.000 0.936 333 K CB -0.537 31.709 32.500 -0.424 0.000 0.722 333 K HN 0.433 nan 8.250 nan 0.000 0.446 334 F N 2.232 122.196 119.950 0.023 0.000 2.234 334 F HA 0.015 4.543 4.527 0.001 0.000 0.296 334 F C 2.269 178.089 175.800 0.033 0.000 1.089 334 F CA 0.900 58.917 58.000 0.028 0.000 1.343 334 F CB -0.096 38.921 39.000 0.028 0.000 1.040 334 F HN 0.038 nan 8.300 nan 0.000 0.498 335 E N 0.314 120.622 120.200 0.179 0.000 2.077 335 E HA -0.156 4.195 4.350 0.001 0.000 0.193 335 E C 2.336 179.015 176.600 0.132 0.000 0.989 335 E CA 1.424 57.899 56.400 0.125 0.000 0.800 335 E CB -0.374 29.371 29.700 0.075 0.000 0.746 335 E HN 0.187 nan 8.360 nan 0.000 0.452 336 V N 1.279 121.216 119.914 0.038 0.000 2.343 336 V HA -0.253 3.868 4.120 0.001 0.000 0.247 336 V C 2.316 178.423 176.094 0.023 0.000 1.051 336 V CA 2.127 64.397 62.300 -0.050 0.000 1.036 336 V CB -0.743 30.767 31.823 -0.522 0.000 0.654 336 V HN 0.331 nan 8.190 nan 0.000 0.451 337 T N -0.643 113.926 114.554 0.026 0.000 2.684 337 T HA -0.256 4.095 4.350 0.001 0.000 0.267 337 T C 1.895 176.677 174.700 0.137 0.000 1.036 337 T CA 1.933 64.078 62.100 0.074 0.000 1.148 337 T CB -0.205 68.719 68.868 0.093 0.000 0.863 337 T HN 0.567 nan 8.240 nan 0.000 0.436 338 E N -0.587 119.717 120.200 0.172 0.000 2.077 338 E HA -0.147 4.204 4.350 0.001 0.000 0.193 338 E C 1.910 178.671 176.600 0.268 0.000 0.989 338 E CA 0.968 57.478 56.400 0.183 0.000 0.800 338 E CB -0.109 29.686 29.700 0.157 0.000 0.746 338 E HN 0.541 nan 8.360 nan 0.000 0.452 339 W N 1.225 122.579 121.300 0.090 0.000 2.333 339 W HA -0.153 4.508 4.660 0.001 0.000 0.316 339 W C 2.209 178.883 176.519 0.259 0.000 1.215 339 W CA 2.055 59.494 57.345 0.156 0.000 1.278 339 W CB -1.008 28.528 29.460 0.127 0.000 1.154 339 W HN 0.115 nan 8.180 nan 0.000 0.486 340 A N 0.659 123.587 122.820 0.180 0.000 1.908 340 A HA -0.069 4.252 4.320 0.001 0.000 0.218 340 A C 2.178 179.854 177.584 0.154 0.000 1.181 340 A CA 2.982 55.067 52.037 0.080 0.000 0.627 340 A CB -1.500 17.540 19.000 0.066 0.000 0.818 340 A HN 0.429 nan 8.150 nan 0.000 0.445 341 A N -0.830 122.076 122.820 0.145 0.000 2.019 341 A HA -0.206 4.115 4.320 0.001 0.000 0.219 341 A C 2.039 179.688 177.584 0.107 0.000 1.164 341 A CA 1.549 53.652 52.037 0.109 0.000 0.644 341 A CB -0.534 18.524 19.000 0.096 0.000 0.805 341 A HN 0.688 nan 8.150 nan 0.000 0.449 342 Q N -1.885 118.003 119.800 0.147 0.000 2.226 342 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 342 Q C 1.074 177.006 176.000 -0.113 0.000 0.975 342 Q CA 1.562 57.382 55.803 0.029 0.000 0.866 342 Q CB -0.215 28.550 28.738 0.046 0.000 0.915 342 Q HN 0.912 nan 8.270 nan 0.000 0.440 343 Y N -1.292 119.022 120.300 0.024 0.000 2.462 343 Y HA 0.192 4.743 4.550 0.001 0.000 0.261 343 Y C 1.525 177.420 175.900 -0.009 0.000 1.146 343 Y CA 0.334 58.433 58.100 -0.002 0.000 1.283 343 Y CB 0.874 39.310 38.460 -0.040 0.000 1.090 343 Y HN 0.185 nan 8.280 nan 0.000 0.526 344 G N 1.032 109.896 108.800 0.107 0.000 2.162 344 G HA2 -0.318 3.643 3.960 0.001 0.000 0.260 344 G HA3 -0.318 3.643 3.960 0.001 0.000 0.260 344 G C 0.100 175.022 174.900 0.037 0.000 0.976 344 G CA 0.025 45.160 45.100 0.059 0.000 0.655 344 G HN 0.310 nan 8.290 nan 0.000 0.533 345 I N 2.180 122.766 120.570 0.027 0.000 2.452 345 I HA 0.236 4.407 4.170 0.001 0.000 0.287 345 I C -1.745 174.302 176.117 -0.117 0.000 1.079 345 I CA -1.989 59.260 61.300 -0.085 0.000 1.387 345 I CB 0.966 38.850 38.000 -0.193 0.000 1.404 345 I HN -0.125 nan 8.210 nan 0.000 0.522 346 P HA 0.034 nan 4.420 nan 0.000 0.266 346 P C -0.839 176.394 177.300 -0.112 0.000 1.215 346 P CA -0.068 62.994 63.100 -0.064 0.000 0.763 346 P CB 0.381 32.072 31.700 -0.016 0.000 0.806 347 C N 3.652 122.932 119.300 -0.034 0.000 3.199 347 C HA 0.800 5.261 4.460 0.001 0.000 0.392 347 C C -0.553 174.476 174.990 0.064 0.000 1.050 347 C CA 0.129 59.154 59.018 0.012 0.000 1.222 347 C CB 0.866 28.584 27.740 -0.036 0.000 1.595 347 C HN 0.725 nan 8.230 nan 0.000 0.560 348 G N 4.717 113.579 108.800 0.102 0.000 2.692 348 G HA2 0.835 4.796 3.960 0.001 0.000 0.291 348 G HA3 0.835 4.796 3.960 0.001 0.000 0.291 348 G C -3.463 171.476 174.900 0.065 0.000 1.423 348 G CA -0.793 44.354 45.100 0.079 0.000 0.843 348 G HN 0.635 nan 8.290 nan 0.000 0.486 349 P HA 0.348 nan 4.420 nan 0.000 0.281 349 P C -0.088 177.212 177.300 -0.000 0.000 1.249 349 P CA -0.381 62.678 63.100 -0.068 0.000 0.810 349 P CB 1.795 33.330 31.700 -0.276 0.000 1.008 350 V N 4.223 124.145 119.914 0.014 0.000 2.397 350 V HA 0.040 4.161 4.120 0.001 0.000 0.262 350 V C 0.963 177.071 176.094 0.024 0.000 1.047 350 V CA 0.288 62.609 62.300 0.035 0.000 1.003 350 V CB -0.548 31.319 31.823 0.073 0.000 1.037 350 V HN 0.475 nan 8.190 nan 0.000 0.480 351 M N 4.619 124.245 119.600 0.043 0.000 2.162 351 M HA 0.249 4.730 4.480 0.001 0.000 0.356 351 M C 0.642 176.985 176.300 0.070 0.000 1.303 351 M CA 0.273 55.622 55.300 0.082 0.000 1.116 351 M CB 1.187 33.843 32.600 0.093 0.000 1.632 351 M HN 0.758 nan 8.290 nan 0.000 0.469 352 S N 3.400 119.156 115.700 0.092 0.000 2.593 352 S HA 0.240 4.711 4.470 0.001 0.000 0.269 352 S C 1.256 175.897 174.600 0.069 0.000 1.334 352 S CA -0.645 57.602 58.200 0.079 0.000 1.015 352 S CB 0.939 64.196 63.200 0.095 0.000 0.912 352 S HN 0.640 nan 8.310 nan 0.000 0.541 353 M N 1.445 121.076 119.600 0.051 0.000 2.159 353 M HA -0.049 4.432 4.480 0.001 0.000 0.263 353 M C 2.074 178.405 176.300 0.051 0.000 1.063 353 M CA 1.701 57.022 55.300 0.035 0.000 1.110 353 M CB -1.632 30.981 32.600 0.022 0.000 1.374 353 M HN 0.928 nan 8.290 nan 0.000 0.411 354 K N 0.562 121.016 120.400 0.089 0.000 2.057 354 K HA -0.171 4.149 4.320 0.001 0.000 0.207 354 K C 1.766 178.485 176.600 0.197 0.000 1.049 354 K CA 1.451 57.834 56.287 0.159 0.000 0.931 354 K CB 0.092 32.679 32.500 0.145 0.000 0.714 354 K HN 0.375 nan 8.250 nan 0.000 0.440 355 E N 0.490 120.777 120.200 0.144 0.000 2.072 355 E HA -0.154 4.197 4.350 0.001 0.000 0.191 355 E C 2.056 178.717 176.600 0.101 0.000 0.985 355 E CA 1.083 57.570 56.400 0.145 0.000 0.801 355 E CB 0.001 29.809 29.700 0.180 0.000 0.750 355 E HN 0.277 nan 8.360 nan 0.000 0.452 356 L N 0.454 121.716 121.223 0.064 0.000 2.056 356 L HA -0.137 4.204 4.340 0.001 0.000 0.207 356 L C 2.555 179.399 176.870 -0.044 0.000 1.078 356 L CA 0.920 55.770 54.840 0.016 0.000 0.749 356 L CB -0.420 41.643 42.059 0.006 0.000 0.901 356 L HN 0.146 nan 8.230 nan 0.000 0.433 357 A N -1.062 121.698 122.820 -0.101 0.000 1.972 357 A HA -0.184 4.137 4.320 0.001 0.000 0.219 357 A C 1.768 179.082 177.584 -0.450 0.000 1.169 357 A CA 1.318 53.177 52.037 -0.297 0.000 0.635 357 A CB -0.521 18.234 19.000 -0.408 0.000 0.810 357 A HN 0.487 nan 8.150 nan 0.000 0.446 358 H N -1.215 117.857 119.070 0.003 0.000 2.592 358 H HA 0.127 4.684 4.556 0.001 0.000 0.279 358 H C -0.667 174.653 175.328 -0.014 0.000 1.089 358 H CA -0.290 55.755 56.048 -0.005 0.000 1.150 358 H CB -0.041 29.720 29.762 -0.000 0.000 1.575 358 H HN 0.530 nan 8.280 nan 0.000 0.547 359 D N 2.373 122.799 120.400 0.044 0.000 2.371 359 D HA 0.033 4.673 4.640 0.001 0.000 0.256 359 D C -1.446 174.852 176.300 -0.003 0.000 1.193 359 D CA -1.648 52.363 54.000 0.018 0.000 0.881 359 D CB 1.750 42.555 40.800 0.008 0.000 1.143 359 D HN 0.008 nan 8.370 nan 0.000 0.473 360 P HA -0.119 nan 4.420 nan 0.000 0.215 360 P C 1.181 178.466 177.300 -0.025 0.000 1.153 360 P CA 0.814 63.904 63.100 -0.016 0.000 0.853 360 P CB 0.213 31.901 31.700 -0.020 0.000 0.788 361 S N -0.428 115.256 115.700 -0.026 0.000 2.356 361 S HA -0.110 4.361 4.470 0.001 0.000 0.223 361 S C 1.886 176.465 174.600 -0.034 0.000 1.032 361 S CA 1.091 59.275 58.200 -0.028 0.000 1.005 361 S CB -1.172 62.014 63.200 -0.023 0.000 0.867 361 S HN 0.111 nan 8.310 nan 0.000 0.449 362 L N 1.190 122.393 121.223 -0.034 0.000 2.083 362 L HA -0.187 4.154 4.340 0.001 0.000 0.209 362 L C 2.725 179.561 176.870 -0.057 0.000 1.083 362 L CA 1.259 56.071 54.840 -0.046 0.000 0.752 362 L CB -0.488 41.545 42.059 -0.044 0.000 0.899 362 L HN 0.377 nan 8.230 nan 0.000 0.433 363 Q N -0.322 119.446 119.800 -0.052 0.000 2.123 363 Q HA -0.232 4.109 4.340 0.001 0.000 0.199 363 Q C 2.196 178.163 176.000 -0.055 0.000 0.966 363 Q CA 1.253 57.022 55.803 -0.058 0.000 0.845 363 Q CB -0.080 28.628 28.738 -0.049 0.000 0.907 363 Q HN 0.358 nan 8.270 nan 0.000 0.439 364 K N 0.958 121.331 120.400 -0.045 0.000 2.063 364 K HA -0.150 4.170 4.320 0.001 0.000 0.208 364 K C 1.786 178.356 176.600 -0.050 0.000 1.048 364 K CA 1.709 57.970 56.287 -0.043 0.000 0.928 364 K CB 0.015 32.494 32.500 -0.036 0.000 0.713 364 K HN 0.251 nan 8.250 nan 0.000 0.442 365 V N -2.802 117.079 119.914 -0.055 0.000 3.623 365 V HA 0.321 4.442 4.120 0.001 0.000 0.271 365 V C 0.887 176.934 176.094 -0.077 0.000 1.248 365 V CA 0.510 62.773 62.300 -0.062 0.000 1.156 365 V CB -0.305 31.483 31.823 -0.060 0.000 0.870 365 V HN 0.454 nan 8.190 nan 0.000 0.453 366 G N 0.187 108.938 108.800 -0.082 0.000 2.147 366 G HA2 -0.283 3.678 3.960 0.001 0.000 0.244 366 G HA3 -0.283 3.678 3.960 0.001 0.000 0.244 366 G C 0.494 175.327 174.900 -0.112 0.000 1.005 366 G CA 0.742 45.782 45.100 -0.101 0.000 0.713 366 G HN 0.538 nan 8.290 nan 0.000 0.515 367 T N -0.860 113.635 114.554 -0.099 0.000 2.976 367 T HA 0.269 4.620 4.350 0.001 0.000 0.257 367 T C 1.140 175.783 174.700 -0.094 0.000 1.051 367 T CA 1.107 63.147 62.100 -0.101 0.000 1.141 367 T CB 0.468 69.280 68.868 -0.093 0.000 0.881 367 T HN 0.298 nan 8.240 nan 0.000 0.461 368 V N 2.809 122.670 119.914 -0.089 0.000 2.370 368 V HA 0.480 4.601 4.120 0.001 0.000 0.279 368 V C -0.520 175.511 176.094 -0.104 0.000 1.029 368 V CA -0.649 61.596 62.300 -0.091 0.000 0.870 368 V CB 1.549 33.320 31.823 -0.087 0.000 0.984 368 V HN 0.048 nan 8.190 nan 0.000 0.451 369 V N 4.182 124.024 119.914 -0.121 0.000 2.540 369 V HA 0.390 4.511 4.120 0.001 0.000 0.302 369 V C 0.004 176.003 176.094 -0.158 0.000 1.035 369 V CA -0.787 61.427 62.300 -0.144 0.000 0.873 369 V CB 1.943 33.653 31.823 -0.188 0.000 0.992 369 V HN 0.941 nan 8.190 nan 0.000 0.428 370 E N 3.512 123.626 120.200 -0.143 0.000 2.129 370 E HA 0.375 4.726 4.350 0.001 0.000 0.283 370 E C -0.930 175.553 176.600 -0.195 0.000 1.080 370 E CA -0.366 55.940 56.400 -0.156 0.000 0.867 370 E CB 1.214 30.856 29.700 -0.097 0.000 1.056 370 E HN 0.530 nan 8.360 nan 0.000 0.404 371 V N 5.125 124.847 119.914 -0.320 0.000 2.498 371 V HA 0.081 4.201 4.120 0.001 0.000 0.279 371 V C 0.186 176.170 176.094 -0.184 0.000 1.048 371 V CA -0.712 61.406 62.300 -0.303 0.000 0.967 371 V CB 1.454 32.973 31.823 -0.507 0.000 0.988 371 V HN 0.483 nan 8.190 nan 0.000 0.473 372 V N 4.342 124.203 119.914 -0.088 0.000 2.427 372 V HA 0.234 4.355 4.120 0.001 0.000 0.268 372 V C 0.055 176.160 176.094 0.020 0.000 1.046 372 V CA 0.122 62.406 62.300 -0.028 0.000 0.970 372 V CB 0.965 32.779 31.823 -0.016 0.000 1.001 372 V HN 0.922 nan 8.190 nan 0.000 0.476 373 D N 3.832 124.264 120.400 0.054 0.000 2.389 373 D HA 0.237 4.878 4.640 0.001 0.000 0.256 373 D C 0.969 177.317 176.300 0.079 0.000 1.239 373 D CA -0.441 53.619 54.000 0.099 0.000 0.925 373 D CB 1.474 42.386 40.800 0.187 0.000 1.145 373 D HN 0.684 nan 8.370 nan 0.000 0.542 374 E N 2.326 122.563 120.200 0.061 0.000 2.347 374 E HA -0.027 4.324 4.350 0.001 0.000 0.196 374 E C 1.572 178.201 176.600 0.049 0.000 1.008 374 E CA 0.471 56.899 56.400 0.048 0.000 0.852 374 E CB 0.722 30.443 29.700 0.036 0.000 0.783 374 E HN 0.505 nan 8.360 nan 0.000 0.505 375 I N 0.891 121.497 120.570 0.060 0.000 2.339 375 I HA -0.112 4.059 4.170 0.001 0.000 0.245 375 I C 2.331 178.482 176.117 0.057 0.000 1.096 375 I CA 0.859 62.191 61.300 0.054 0.000 1.408 375 I CB 0.024 38.058 38.000 0.057 0.000 1.092 375 I HN -0.039 nan 8.210 nan 0.000 0.423 376 R N 0.812 121.359 120.500 0.077 0.000 2.290 376 R HA 0.342 4.683 4.340 0.001 0.000 0.197 376 R C 0.426 176.774 176.300 0.080 0.000 0.913 376 R CA 0.472 56.618 56.100 0.077 0.000 1.040 376 R CB 0.540 30.894 30.300 0.091 0.000 0.992 376 R HN 0.376 nan 8.270 nan 0.000 0.500 377 G N 1.823 110.675 108.800 0.086 0.000 2.712 377 G HA2 -0.197 3.764 3.960 0.001 0.000 0.686 377 G HA3 -0.197 3.764 3.960 0.001 0.000 0.686 377 G C -1.108 173.864 174.900 0.119 0.000 1.181 377 G CA -1.048 44.102 45.100 0.083 0.000 0.762 377 G HN 0.126 nan 8.290 nan 0.000 0.641 378 N N 0.825 119.577 118.700 0.087 0.000 2.395 378 N HA 0.494 5.235 4.740 0.001 0.000 0.246 378 N C 0.527 176.112 175.510 0.125 0.000 1.246 378 N CA 1.065 54.156 53.050 0.068 0.000 0.879 378 N CB 0.475 38.968 38.487 0.010 0.000 1.098 378 N HN 1.043 nan 8.380 nan 0.000 0.444 379 H N -1.913 117.169 119.070 0.019 0.000 2.985 379 H HA 0.609 5.166 4.556 0.002 0.000 0.360 379 H C -1.080 174.244 175.328 -0.007 0.000 1.221 379 H CA -1.054 55.003 56.048 0.014 0.000 1.121 379 H CB 0.592 30.372 29.762 0.030 0.000 1.854 379 H HN 0.238 nan 8.280 nan 0.000 0.551 380 L N 1.007 122.244 121.223 0.024 0.000 2.399 380 L HA 0.539 4.880 4.340 0.001 0.000 0.266 380 L C 0.302 177.198 176.870 0.043 0.000 1.114 380 L CA -0.394 54.415 54.840 -0.051 0.000 0.804 380 L CB 1.685 43.714 42.059 -0.051 0.000 1.146 380 L HN 0.841 nan 8.230 nan 0.000 0.451 381 T N 0.649 115.176 114.554 -0.044 0.000 2.812 381 T HA 0.500 4.851 4.350 0.001 0.000 0.294 381 T C -1.100 173.574 174.700 -0.043 0.000 1.159 381 T CA -0.401 61.701 62.100 0.003 0.000 1.008 381 T CB 1.844 70.749 68.868 0.063 0.000 1.289 381 T HN 0.172 nan 8.240 nan 0.000 0.514 382 V N 2.807 122.699 119.914 -0.037 0.000 2.461 382 V HA 0.594 4.715 4.120 0.001 0.000 0.275 382 V C 1.311 177.421 176.094 0.026 0.000 1.047 382 V CA 0.048 62.322 62.300 -0.043 0.000 0.955 382 V CB 0.855 32.636 31.823 -0.070 0.000 0.988 382 V HN 1.025 nan 8.190 nan 0.000 0.471 383 G N 3.052 111.827 108.800 -0.042 0.000 2.531 383 G HA2 0.544 4.505 3.960 0.001 0.000 0.253 383 G HA3 0.544 4.505 3.960 0.001 0.000 0.253 383 G C 0.122 175.036 174.900 0.024 0.000 1.439 383 G CA -0.152 44.903 45.100 -0.075 0.000 1.056 383 G HN 1.058 nan 8.290 nan 0.000 0.555 384 A N 0.189 123.005 122.820 -0.007 0.000 2.451 384 A HA 0.520 4.841 4.320 0.001 0.000 0.266 384 A C -1.284 176.110 177.584 -0.316 0.000 1.119 384 A CA -0.892 51.103 52.037 -0.070 0.000 0.786 384 A CB 0.609 19.710 19.000 0.168 0.000 1.061 384 A HN 0.321 nan 8.150 nan 0.000 0.503 385 P HA 0.037 nan 4.420 nan 0.000 0.231 385 P C -0.317 176.694 177.300 -0.482 0.000 1.168 385 P CA 0.634 63.414 63.100 -0.535 0.000 0.779 385 P CB -0.046 31.337 31.700 -0.529 0.000 0.844 386 F N 0.151 120.065 119.950 -0.059 0.000 2.410 386 F HA 0.491 5.019 4.527 0.001 0.000 0.349 386 F C 0.693 176.298 175.800 -0.326 0.000 1.117 386 F CA -1.316 56.542 58.000 -0.236 0.000 1.104 386 F CB 0.516 39.359 39.000 -0.262 0.000 1.122 386 F HN -0.441 nan 8.300 nan 0.000 0.483 387 K N 4.031 124.264 120.400 -0.278 0.000 2.206 387 K HA 0.542 4.862 4.320 0.001 0.000 0.264 387 K C -1.283 175.082 176.600 -0.392 0.000 0.967 387 K CA -0.605 55.541 56.287 -0.236 0.000 0.844 387 K CB 1.730 34.139 32.500 -0.151 0.000 1.099 387 K HN 0.511 nan 8.250 nan 0.000 0.441 388 F N -0.142 119.683 119.950 -0.209 0.000 2.546 388 F HA 0.142 4.669 4.527 0.001 0.000 0.320 388 F C 1.724 177.442 175.800 -0.135 0.000 1.076 388 F CA -0.723 57.176 58.000 -0.167 0.000 0.928 388 F CB 1.792 40.631 39.000 -0.268 0.000 1.189 388 F HN 0.547 nan 8.300 nan 0.000 0.465 389 S N 0.309 116.093 115.700 0.140 0.000 2.402 389 S HA -0.052 4.419 4.470 0.001 0.000 0.229 389 S C 1.799 176.462 174.600 0.105 0.000 1.021 389 S CA 1.014 59.266 58.200 0.085 0.000 0.974 389 S CB -0.615 62.629 63.200 0.073 0.000 0.800 389 S HN 0.863 nan 8.310 nan 0.000 0.484 390 G N 0.387 109.297 108.800 0.183 0.000 2.744 390 G HA2 0.453 4.414 3.960 0.001 0.000 0.211 390 G HA3 0.453 4.414 3.960 0.001 0.000 0.211 390 G C 0.189 175.250 174.900 0.268 0.000 1.146 390 G CA 0.208 45.427 45.100 0.198 0.000 0.787 390 G HN 0.705 nan 8.290 nan 0.000 0.534 391 F N -2.067 117.910 119.950 0.044 0.000 2.773 391 F HA 0.800 5.327 4.527 0.001 0.000 0.314 391 F C -1.624 174.205 175.800 0.048 0.000 1.160 391 F CA -1.629 56.374 58.000 0.006 0.000 0.920 391 F CB 1.331 40.289 39.000 -0.070 0.000 1.323 391 F HN -0.170 nan 8.300 nan 0.000 0.457 392 Q N 1.843 121.633 119.800 -0.017 0.000 2.372 392 Q HA 0.591 4.932 4.340 0.001 0.000 0.273 392 Q C -2.797 173.275 176.000 0.120 0.000 1.078 392 Q CA -1.985 53.754 55.803 -0.105 0.000 0.806 392 Q CB 2.654 31.360 28.738 -0.052 0.000 1.332 392 Q HN 0.384 nan 8.270 nan 0.000 0.435 393 P HA 0.011 nan 4.420 nan 0.000 0.269 393 P C -1.124 176.158 177.300 -0.030 0.000 1.215 393 P CA -0.006 63.143 63.100 0.081 0.000 0.780 393 P CB 0.516 32.188 31.700 -0.047 0.000 0.898 394 E N 2.081 122.264 120.200 -0.028 0.000 2.149 394 E HA 0.323 4.674 4.350 0.001 0.000 0.255 394 E C -0.392 176.146 176.600 -0.103 0.000 0.888 394 E CA -0.349 56.015 56.400 -0.059 0.000 0.742 394 E CB 0.638 30.330 29.700 -0.013 0.000 1.164 394 E HN 0.368 nan 8.360 nan 0.000 0.422 395 I N 3.100 123.552 120.570 -0.198 0.000 2.371 395 I HA 0.143 4.314 4.170 0.001 0.000 0.290 395 I C 0.531 176.596 176.117 -0.086 0.000 1.028 395 I CA -0.102 61.057 61.300 -0.234 0.000 1.345 395 I CB 0.853 38.586 38.000 -0.445 0.000 1.407 395 I HN 0.417 nan 8.210 nan 0.000 0.501 396 T N 2.872 117.428 114.554 0.003 0.000 2.908 396 T HA 0.546 4.897 4.350 0.001 0.000 0.290 396 T C -0.141 174.608 174.700 0.081 0.000 1.034 396 T CA -1.201 60.919 62.100 0.033 0.000 1.010 396 T CB 1.565 70.457 68.868 0.039 0.000 1.068 396 T HN 0.685 nan 8.240 nan 0.000 0.481 397 R N 1.394 121.950 120.500 0.094 0.000 2.756 397 R HA 0.552 4.893 4.340 0.001 0.000 0.264 397 R C 0.318 176.712 176.300 0.156 0.000 1.026 397 R CA -0.428 55.761 56.100 0.148 0.000 1.121 397 R CB -0.172 30.219 30.300 0.152 0.000 0.999 397 R HN 0.824 nan 8.270 nan 0.000 0.449 398 A N 3.660 126.582 122.820 0.170 0.000 2.445 398 A HA 0.294 4.615 4.320 0.001 0.000 0.242 398 A C -1.920 175.826 177.584 0.269 0.000 1.075 398 A CA -1.352 50.769 52.037 0.139 0.000 0.777 398 A CB -0.286 18.714 19.000 0.000 0.000 1.013 398 A HN 0.768 nan 8.150 nan 0.000 0.493 399 P HA 0.311 nan 4.420 nan 0.000 0.278 399 P C -0.492 176.998 177.300 0.316 0.000 1.238 399 P CA -0.201 63.109 63.100 0.349 0.000 0.794 399 P CB 0.639 32.563 31.700 0.374 0.000 0.955 400 L N 1.983 123.312 121.223 0.177 0.000 2.473 400 L HA 0.109 4.449 4.340 0.001 0.000 0.268 400 L C 1.159 178.053 176.870 0.040 0.000 1.215 400 L CA -0.885 53.996 54.840 0.067 0.000 0.823 400 L CB -0.096 41.975 42.059 0.020 0.000 1.099 400 L HN 0.297 nan 8.230 nan 0.000 0.483 401 L N 2.570 123.770 121.223 -0.038 0.000 2.534 401 L HA 0.222 4.563 4.340 0.001 0.000 0.271 401 L C 0.993 177.864 176.870 0.002 0.000 1.178 401 L CA 1.223 56.041 54.840 -0.035 0.000 0.907 401 L CB -0.029 41.980 42.059 -0.083 0.000 1.164 401 L HN 0.777 nan 8.230 nan 0.000 0.482 402 G N 2.882 111.702 108.800 0.034 0.000 2.153 402 G HA2 -0.372 3.589 3.960 0.001 0.000 0.252 402 G HA3 -0.372 3.589 3.960 0.001 0.000 0.252 402 G C 0.900 175.814 174.900 0.023 0.000 0.994 402 G CA 0.728 45.853 45.100 0.041 0.000 0.698 402 G HN 0.827 nan 8.290 nan 0.000 0.521 403 E N -0.430 119.766 120.200 -0.007 0.000 2.153 403 E HA -0.155 4.196 4.350 0.001 0.000 0.194 403 E C 1.514 177.911 176.600 -0.338 0.000 0.988 403 E CA 1.163 57.452 56.400 -0.184 0.000 0.811 403 E CB -0.123 29.418 29.700 -0.265 0.000 0.746 403 E HN 0.748 nan 8.360 nan 0.000 0.466 404 H N -0.821 118.274 119.070 0.042 0.000 2.592 404 H HA 0.166 4.723 4.556 0.001 0.000 0.279 404 H C 1.238 176.585 175.328 0.032 0.000 1.089 404 H CA 0.386 56.455 56.048 0.035 0.000 1.150 404 H CB 0.791 30.571 29.762 0.030 0.000 1.575 404 H HN 0.116 nan 8.280 nan 0.000 0.547 405 T N 1.176 115.794 114.554 0.106 0.000 2.607 405 T HA -0.168 4.183 4.350 0.001 0.000 0.267 405 T C 1.475 176.221 174.700 0.077 0.000 1.049 405 T CA 1.883 64.028 62.100 0.075 0.000 1.162 405 T CB -0.046 68.862 68.868 0.065 0.000 0.863 405 T HN 0.348 nan 8.240 nan 0.000 0.424 406 D N 0.451 120.916 120.400 0.108 0.000 2.097 406 D HA -0.066 4.574 4.640 0.001 0.000 0.195 406 D C 2.152 178.497 176.300 0.075 0.000 0.989 406 D CA 0.981 55.047 54.000 0.109 0.000 0.827 406 D CB -0.437 40.431 40.800 0.113 0.000 0.966 406 D HN 0.528 nan 8.370 nan 0.000 0.456 407 E N 0.302 120.549 120.200 0.079 0.000 2.097 407 E HA -0.180 4.171 4.350 0.001 0.000 0.196 407 E C 1.963 178.603 176.600 0.066 0.000 1.000 407 E CA 1.064 57.512 56.400 0.080 0.000 0.804 407 E CB 0.118 29.894 29.700 0.127 0.000 0.740 407 E HN 0.041 nan 8.360 nan 0.000 0.454 408 V N 0.956 120.911 119.914 0.069 0.000 2.379 408 V HA -0.228 3.893 4.120 0.001 0.000 0.245 408 V C 2.390 178.498 176.094 0.023 0.000 1.044 408 V CA 1.334 63.657 62.300 0.037 0.000 1.036 408 V CB -0.362 31.479 31.823 0.030 0.000 0.664 408 V HN 0.325 nan 8.190 nan 0.000 0.453 409 L N -0.567 120.673 121.223 0.027 0.000 2.046 409 L HA -0.198 4.143 4.340 0.001 0.000 0.208 409 L C 2.569 179.453 176.870 0.023 0.000 1.077 409 L CA 1.501 56.352 54.840 0.019 0.000 0.747 409 L CB -0.543 41.526 42.059 0.016 0.000 0.896 409 L HN 0.233 nan 8.230 nan 0.000 0.432 410 K N 0.309 120.728 120.400 0.031 0.000 2.103 410 K HA -0.195 4.126 4.320 0.001 0.000 0.207 410 K C 1.955 178.567 176.600 0.021 0.000 1.048 410 K CA 1.335 57.639 56.287 0.028 0.000 0.930 410 K CB -0.097 32.422 32.500 0.032 0.000 0.716 410 K HN 0.310 nan 8.250 nan 0.000 0.444 411 E N -0.069 120.142 120.200 0.019 0.000 2.208 411 E HA -0.081 4.269 4.350 0.001 0.000 0.193 411 E C 1.358 177.963 176.600 0.008 0.000 0.988 411 E CA 0.524 56.931 56.400 0.012 0.000 0.828 411 E CB 0.034 29.739 29.700 0.009 0.000 0.763 411 E HN 0.233 nan 8.360 nan 0.000 0.478 412 L N -0.332 120.896 121.223 0.009 0.000 2.622 412 L HA 0.040 4.381 4.340 0.001 0.000 0.233 412 L C 1.402 178.278 176.870 0.010 0.000 1.156 412 L CA 0.509 55.353 54.840 0.008 0.000 0.866 412 L CB -0.110 41.954 42.059 0.008 0.000 0.980 412 L HN 0.315 nan 8.230 nan 0.000 0.448 413 G N -0.275 108.532 108.800 0.012 0.000 2.157 413 G HA2 -0.261 3.700 3.960 0.001 0.000 0.248 413 G HA3 -0.261 3.700 3.960 0.001 0.000 0.248 413 G C 0.034 174.943 174.900 0.015 0.000 0.979 413 G CA -0.353 44.754 45.100 0.012 0.000 0.650 413 G HN 0.124 nan 8.290 nan 0.000 0.529 414 L N 1.838 123.071 121.223 0.017 0.000 2.461 414 L HA 0.489 4.830 4.340 0.001 0.000 0.272 414 L C 0.813 177.696 176.870 0.022 0.000 1.197 414 L CA 0.445 55.297 54.840 0.019 0.000 0.836 414 L CB 0.586 42.657 42.059 0.020 0.000 1.105 414 L HN 0.480 nan 8.230 nan 0.000 0.477 415 D N -0.837 119.576 120.400 0.022 0.000 2.387 415 D HA 0.207 4.848 4.640 0.001 0.000 0.255 415 D C 0.234 176.551 176.300 0.029 0.000 1.081 415 D CA -0.589 53.425 54.000 0.023 0.000 0.994 415 D CB 0.589 41.400 40.800 0.019 0.000 1.127 415 D HN 0.385 nan 8.370 nan 0.000 0.513 416 D N -0.155 120.262 120.400 0.028 0.000 2.265 416 D HA -0.145 4.496 4.640 0.001 0.000 0.208 416 D C 1.915 178.237 176.300 0.036 0.000 0.977 416 D CA 1.441 55.461 54.000 0.033 0.000 0.871 416 D CB -0.435 40.379 40.800 0.024 0.000 0.925 416 D HN 0.520 nan 8.370 nan 0.000 0.485 417 A N 1.875 124.712 122.820 0.029 0.000 1.841 417 A HA -0.196 4.125 4.320 0.001 0.000 0.214 417 A C 2.055 179.660 177.584 0.035 0.000 1.195 417 A CA 1.867 53.921 52.037 0.028 0.000 0.611 417 A CB -0.386 18.627 19.000 0.021 0.000 0.835 417 A HN 0.266 nan 8.150 nan 0.000 0.443 418 K N -0.048 120.371 120.400 0.032 0.000 2.211 418 K HA -0.007 4.314 4.320 0.001 0.000 0.203 418 K C 1.851 178.474 176.600 0.038 0.000 1.050 418 K CA 1.480 57.785 56.287 0.030 0.000 0.945 418 K CB -0.562 31.952 32.500 0.022 0.000 0.732 418 K HN 0.511 nan 8.250 nan 0.000 0.451 419 I N 1.850 122.452 120.570 0.053 0.000 2.179 419 I HA -0.240 3.931 4.170 0.001 0.000 0.242 419 I C 2.673 178.891 176.117 0.168 0.000 1.088 419 I CA 1.357 62.709 61.300 0.087 0.000 1.357 419 I CB -0.306 37.761 38.000 0.111 0.000 1.051 419 I HN 0.168 nan 8.210 nan 0.000 0.409 420 K N 0.497 120.978 120.400 0.136 0.000 2.059 420 K HA -0.294 4.027 4.320 0.001 0.000 0.212 420 K C 2.135 178.802 176.600 0.113 0.000 1.050 420 K CA 1.993 58.354 56.287 0.123 0.000 0.927 420 K CB -0.217 32.319 32.500 0.060 0.000 0.714 420 K HN 0.360 nan 8.250 nan 0.000 0.447 421 E N 0.779 121.022 120.200 0.071 0.000 2.051 421 E HA -0.196 4.155 4.350 0.001 0.000 0.192 421 E C 2.130 178.755 176.600 0.041 0.000 0.991 421 E CA 0.981 57.410 56.400 0.048 0.000 0.799 421 E CB -0.023 29.696 29.700 0.031 0.000 0.748 421 E HN 0.231 nan 8.360 nan 0.000 0.449 422 L N 0.462 121.695 121.223 0.018 0.000 2.042 422 L HA -0.226 4.114 4.340 0.001 0.000 0.210 422 L C 2.757 179.596 176.870 -0.052 0.000 1.076 422 L CA 1.208 56.026 54.840 -0.038 0.000 0.749 422 L CB -0.668 41.334 42.059 -0.094 0.000 0.893 422 L HN 0.291 nan 8.230 nan 0.000 0.432 423 H N -0.327 118.750 119.070 0.011 0.000 2.321 423 H HA -0.121 4.436 4.556 0.001 0.000 0.300 423 H C 2.288 177.620 175.328 0.007 0.000 1.087 423 H CA 1.636 57.688 56.048 0.008 0.000 1.319 423 H CB -0.090 29.675 29.762 0.005 0.000 1.379 423 H HN 0.376 nan 8.280 nan 0.000 0.501 424 A N 1.359 124.260 122.820 0.135 0.000 1.902 424 A HA -0.169 4.152 4.320 0.001 0.000 0.217 424 A C 2.278 179.890 177.584 0.047 0.000 1.181 424 A CA 1.543 53.623 52.037 0.073 0.000 0.623 424 A CB -0.320 18.712 19.000 0.054 0.000 0.818 424 A HN 0.312 nan 8.150 nan 0.000 0.443 425 K N -0.978 119.444 120.400 0.037 0.000 2.439 425 K HA -0.031 4.289 4.320 0.001 0.000 0.197 425 K C -0.037 176.573 176.600 0.017 0.000 1.041 425 K CA 0.696 56.996 56.287 0.021 0.000 0.970 425 K CB -0.043 32.465 32.500 0.014 0.000 0.773 425 K HN 0.599 nan 8.250 nan 0.000 0.479 426 Q N -1.036 118.777 119.800 0.022 0.000 2.503 426 Q HA -0.186 4.155 4.340 0.001 0.000 0.267 426 Q C 0.637 176.636 176.000 -0.001 0.000 1.030 426 Q CA 0.294 56.107 55.803 0.017 0.000 1.041 426 Q CB -2.101 26.649 28.738 0.020 0.000 1.406 426 Q HN 0.139 nan 8.270 nan 0.000 0.524 427 V N -1.398 118.505 119.914 -0.018 0.000 2.788 427 V HA 0.004 4.125 4.120 0.001 0.000 0.251 427 V C 1.019 177.083 176.094 -0.049 0.000 1.068 427 V CA 1.441 63.727 62.300 -0.023 0.000 1.090 427 V CB 0.662 32.472 31.823 -0.021 0.000 0.710 427 V HN 0.257 nan 8.190 nan 0.000 0.467 428 V N 0.000 119.850 119.914 -0.106 0.000 2.409 428 V HA 0.000 4.121 4.120 0.001 0.000 0.244 428 V CA 0.000 62.196 62.300 -0.174 0.000 1.235 428 V CB 0.000 31.614 31.823 -0.349 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556