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 2oz3_1_F DATA FIRST_RESID 0 DATA SEQUENCE SLSIPTIKQV RAFVLRXXXX XXXXXGDGHW IDDHISTPXG KYPEYRQSRR DATA SEQUENCE SFGINVLGTL VVEIEASDGN VGFAVTTGGE PAAYIVEKHL ARFLEGARVT DATA SEQUENCE DIERIWDQXY NSTLYYGRKG LVINTISGVD LALWDLLGKV RREPVHQLLG DATA SEQUENCE GAVRDELQFY ATGARPDLAQ KXGFIGGKXP LHHGPSEGEE GLKKNLEELA DATA SEQUENCE TXRERVGPDF WLXFDCWXSL DLNYATRLAR GAREYGLKWI EEALPPDDYW DATA SEQUENCE GYAELRRNAP TGXXVTTGEH EATRWGFRXL LEXGCCDIIQ PDVGWCGGVT DATA SEQUENCE ELLKISALAD AHNALVVPHG SSVYSYHFVA TRQNSPFAEF LXXAPKADQV DATA SEQUENCE VPXFHPQLLG EPVPENGRXR LSRLDQPGFG VTLNPECQLH RPYTHE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.601 174.600 0.001 0.000 1.055 0 S CA 0.000 58.201 58.200 0.001 0.000 1.107 0 S CB 0.000 63.201 63.200 0.001 0.000 0.593 1 L N 3.354 124.577 121.223 0.000 0.000 2.410 1 L HA 0.548 4.888 4.340 0.000 0.000 0.273 1 L C 0.248 177.118 176.870 -0.000 0.000 1.152 1 L CA 0.467 55.307 54.840 0.000 0.000 0.855 1 L CB 1.129 43.188 42.059 -0.001 0.000 1.129 1 L HN 0.189 nan 8.230 nan 0.000 0.463 2 S N 4.942 120.643 115.700 0.001 0.000 2.448 2 S HA 0.401 4.871 4.470 0.000 0.000 0.279 2 S C -0.140 174.460 174.600 0.000 0.000 1.195 2 S CA -0.558 57.643 58.200 0.002 0.000 1.051 2 S CB -0.246 62.956 63.200 0.004 0.000 0.948 2 S HN 0.460 nan 8.310 nan 0.000 0.493 3 I N 8.537 129.106 120.570 -0.002 0.000 2.315 3 I HA 0.369 4.539 4.170 0.000 0.000 0.291 3 I C -1.657 174.460 176.117 -0.001 0.000 1.006 3 I CA -1.911 59.386 61.300 -0.005 0.000 1.265 3 I CB 1.374 39.367 38.000 -0.011 0.000 1.387 3 I HN 0.530 nan 8.210 nan 0.000 0.475 4 P HA 0.170 nan 4.420 nan 0.000 0.272 4 P C -0.475 176.828 177.300 0.005 0.000 1.230 4 P CA -0.365 62.738 63.100 0.006 0.000 0.788 4 P CB 0.419 32.124 31.700 0.009 0.000 0.949 5 T N -1.662 112.899 114.554 0.010 0.000 2.936 5 T HA 0.564 4.914 4.350 0.000 0.000 0.282 5 T C 0.400 175.111 174.700 0.019 0.000 1.003 5 T CA -0.901 61.207 62.100 0.013 0.000 1.005 5 T CB 0.508 69.384 68.868 0.014 0.000 1.097 5 T HN 0.207 nan 8.240 nan 0.000 0.532 6 I N 2.443 123.026 120.570 0.023 0.000 2.352 6 I HA 0.247 4.417 4.170 0.000 0.000 0.290 6 I C 1.593 177.731 176.117 0.035 0.000 1.036 6 I CA -0.481 60.839 61.300 0.032 0.000 1.336 6 I CB 1.045 39.066 38.000 0.036 0.000 1.407 6 I HN 0.733 nan 8.210 nan 0.000 0.497 7 K N 4.741 125.164 120.400 0.038 0.000 2.078 7 K HA 0.139 4.460 4.320 0.000 0.000 0.203 7 K C 0.512 177.138 176.600 0.043 0.000 1.043 7 K CA 1.171 57.479 56.287 0.035 0.000 0.960 7 K CB 0.443 32.962 32.500 0.032 0.000 0.761 7 K HN 0.605 nan 8.250 nan 0.000 0.448 8 Q N 0.102 119.936 119.800 0.057 0.000 2.418 8 Q HA 0.279 4.619 4.340 0.000 0.000 0.282 8 Q C -1.959 174.097 176.000 0.095 0.000 1.044 8 Q CA -0.508 55.340 55.803 0.074 0.000 0.813 8 Q CB 2.687 31.454 28.738 0.048 0.000 1.428 8 Q HN 0.029 nan 8.270 nan 0.000 0.402 9 V N 2.458 122.447 119.914 0.125 0.000 2.604 9 V HA 0.745 4.865 4.120 0.000 0.000 0.305 9 V C -1.534 174.625 176.094 0.110 0.000 1.043 9 V CA -0.349 62.014 62.300 0.105 0.000 0.888 9 V CB 1.820 33.680 31.823 0.062 0.000 0.995 9 V HN 0.768 nan 8.190 nan 0.000 0.429 10 R N 4.403 124.929 120.500 0.043 0.000 2.686 10 R HA 0.867 5.207 4.340 0.000 0.000 0.283 10 R C -0.977 175.176 176.300 -0.246 0.000 0.978 10 R CA -0.401 55.623 56.100 -0.126 0.000 0.897 10 R CB 2.347 32.548 30.300 -0.165 0.000 1.192 10 R HN 0.962 nan 8.270 nan 0.000 0.457 11 A N 2.937 125.505 122.820 -0.421 0.000 2.343 11 A HA 0.773 5.093 4.320 0.000 0.000 0.316 11 A C -1.282 176.000 177.584 -0.505 0.000 1.104 11 A CA -0.483 51.378 52.037 -0.292 0.000 0.768 11 A CB 0.573 19.519 19.000 -0.091 0.000 1.213 11 A HN 0.534 nan 8.150 nan 0.000 0.456 12 F N 1.074 121.063 119.950 0.065 0.000 2.561 12 F HA 0.571 5.098 4.527 0.000 0.000 0.321 12 F C 0.046 175.883 175.800 0.061 0.000 1.065 12 F CA -0.856 57.171 58.000 0.045 0.000 0.934 12 F CB 2.336 41.363 39.000 0.045 0.000 1.215 12 F HN 0.299 nan 8.300 nan 0.000 0.471 13 V N 3.658 123.734 119.914 0.269 0.000 2.394 13 V HA 0.308 4.428 4.120 0.000 0.000 0.282 13 V C 0.071 176.278 176.094 0.187 0.000 1.031 13 V CA -0.845 61.579 62.300 0.207 0.000 0.881 13 V CB 1.441 33.384 31.823 0.200 0.000 0.982 13 V HN 0.542 nan 8.190 nan 0.000 0.451 14 L N 6.876 128.173 121.223 0.124 0.000 2.410 14 L HA 0.478 4.818 4.340 0.000 0.000 0.273 14 L C 0.665 177.570 176.870 0.059 0.000 1.152 14 L CA 0.080 54.963 54.840 0.071 0.000 0.855 14 L CB 0.377 42.459 42.059 0.039 0.000 1.129 14 L HN 0.790 nan 8.230 nan 0.000 0.463 26 D N 0.794 121.227 120.400 0.055 0.000 2.879 26 D HA 0.283 4.923 4.640 0.000 0.000 0.351 26 D C 0.836 177.169 176.300 0.056 0.000 1.239 26 D CA -0.072 53.973 54.000 0.075 0.000 0.771 26 D CB 0.683 41.513 40.800 0.050 0.000 1.176 26 D HN 0.612 nan 8.370 nan 0.000 0.496 27 G N 0.851 109.682 108.800 0.052 0.000 4.084 27 G HA2 -0.009 3.951 3.960 0.000 0.000 0.293 27 G HA3 -0.009 3.951 3.960 0.000 0.000 0.293 27 G C 0.343 175.298 174.900 0.092 0.000 1.303 27 G CA -0.218 44.917 45.100 0.059 0.000 1.289 27 G HN 0.274 nan 8.290 nan 0.000 0.609 28 H N 1.002 120.074 119.070 0.002 0.000 2.683 28 H HA 0.034 4.590 4.556 0.000 0.000 0.339 28 H C 1.388 176.700 175.328 -0.026 0.000 1.081 28 H CA -0.901 55.127 56.048 -0.033 0.000 1.432 28 H CB 0.740 30.416 29.762 -0.143 0.000 1.462 28 H HN 0.554 nan 8.280 nan 0.000 0.557 29 W N 5.265 126.765 121.300 0.333 0.000 2.364 29 W HA -0.131 4.529 4.660 0.000 0.000 0.281 29 W C 1.023 177.674 176.519 0.219 0.000 1.219 29 W CA 0.359 57.852 57.345 0.246 0.000 1.220 29 W CB -0.751 28.828 29.460 0.199 0.000 1.127 29 W HN 0.535 nan 8.180 nan 0.000 0.556 30 I N 1.315 121.406 120.570 -0.797 0.000 3.111 30 I HA -0.163 4.007 4.170 0.000 0.000 0.272 30 I C 0.998 176.826 176.117 -0.481 0.000 1.268 30 I CA 1.763 62.417 61.300 -1.075 0.000 1.467 30 I CB -0.282 36.821 38.000 -1.495 0.000 1.087 30 I HN -0.139 nan 8.210 nan 0.000 0.467 31 D N -0.637 119.602 120.400 -0.268 0.000 2.540 31 D HA 0.004 4.645 4.640 0.000 0.000 0.229 31 D C -0.118 176.170 176.300 -0.020 0.000 1.250 31 D CA -0.181 53.721 54.000 -0.163 0.000 0.817 31 D CB 0.220 40.913 40.800 -0.177 0.000 1.060 31 D HN 0.058 nan 8.370 nan 0.000 0.508 32 D N 0.060 120.506 120.400 0.076 0.000 2.468 32 D HA 0.064 4.704 4.640 0.000 0.000 0.218 32 D C -0.132 176.307 176.300 0.232 0.000 1.155 32 D CA 0.107 54.193 54.000 0.144 0.000 0.924 32 D CB -0.302 40.595 40.800 0.163 0.000 1.029 32 D HN 0.174 nan 8.370 nan 0.000 0.515 33 H N 3.490 122.603 119.070 0.071 0.000 2.770 33 H HA -0.162 4.394 4.556 0.000 0.000 0.309 33 H C -0.494 174.950 175.328 0.194 0.000 1.206 33 H CA 0.147 56.243 56.048 0.081 0.000 1.147 33 H CB -0.601 29.149 29.762 -0.019 0.000 1.422 33 H HN 0.429 nan 8.280 nan 0.000 0.420 34 I N 1.453 122.109 120.570 0.143 0.000 2.471 34 I HA -0.030 4.140 4.170 0.000 0.000 0.286 34 I C 1.322 177.460 176.117 0.035 0.000 1.079 34 I CA 0.417 61.778 61.300 0.101 0.000 1.398 34 I CB 1.046 39.041 38.000 -0.008 0.000 1.403 34 I HN 0.191 nan 8.210 nan 0.000 0.530 35 S N 5.693 121.422 115.700 0.048 0.000 2.498 35 S HA 0.269 4.739 4.470 0.000 0.000 0.281 35 S C 0.265 174.961 174.600 0.161 0.000 1.265 35 S CA -0.305 57.926 58.200 0.052 0.000 1.071 35 S CB -0.073 63.145 63.200 0.030 0.000 0.894 35 S HN 0.836 nan 8.310 nan 0.000 0.491 36 T N 3.411 118.061 114.554 0.160 0.000 2.887 36 T HA 0.715 5.065 4.350 0.000 0.000 0.292 36 T C -2.963 171.782 174.700 0.075 0.000 1.087 36 T CA -1.992 60.274 62.100 0.277 0.000 1.009 36 T CB 0.920 69.998 68.868 0.350 0.000 1.203 36 T HN 0.337 nan 8.240 nan 0.000 0.518 40 K N -0.036 120.292 120.400 -0.120 0.000 2.288 40 K HA 0.100 4.421 4.320 0.000 0.000 0.201 40 K C -0.140 176.265 176.600 -0.325 0.000 1.048 40 K CA 0.298 56.431 56.287 -0.257 0.000 0.956 40 K CB -0.151 32.115 32.500 -0.389 0.000 0.746 40 K HN 0.291 nan 8.250 nan 0.000 0.461 41 Y N 1.492 121.824 120.300 0.053 0.000 2.367 41 Y HA 0.247 4.798 4.550 0.000 0.000 0.342 41 Y C -1.826 174.125 175.900 0.085 0.000 0.979 41 Y CA -2.954 55.203 58.100 0.096 0.000 1.161 41 Y CB 1.361 39.949 38.460 0.213 0.000 1.155 41 Y HN -0.061 nan 8.280 nan 0.000 0.503 42 P HA -0.148 nan 4.420 nan 0.000 0.222 42 P C 0.956 178.286 177.300 0.050 0.000 1.147 42 P CA 1.322 64.479 63.100 0.095 0.000 0.790 42 P CB 0.396 32.137 31.700 0.069 0.000 0.780 43 E N -1.348 118.850 120.200 -0.002 0.000 2.070 43 E HA -0.201 4.149 4.350 0.000 0.000 0.197 43 E C 0.637 177.065 176.600 -0.286 0.000 1.004 43 E CA 1.272 57.520 56.400 -0.253 0.000 0.805 43 E CB -0.352 29.008 29.700 -0.566 0.000 0.744 43 E HN 0.417 nan 8.360 nan 0.000 0.451 44 Y N -0.916 119.461 120.300 0.129 0.000 2.607 44 Y HA 0.237 4.787 4.550 0.000 0.000 0.266 44 Y C 1.693 177.683 175.900 0.150 0.000 1.178 44 Y CA -0.274 57.928 58.100 0.169 0.000 1.226 44 Y CB 0.359 38.957 38.460 0.230 0.000 1.144 44 Y HN -0.109 nan 8.280 nan 0.000 0.528 45 R N 0.231 120.827 120.500 0.160 0.000 2.100 45 R HA -0.127 4.213 4.340 0.000 0.000 0.220 45 R C 2.026 178.253 176.300 -0.121 0.000 1.091 45 R CA 1.144 57.254 56.100 0.018 0.000 0.986 45 R CB 0.227 30.519 30.300 -0.014 0.000 0.888 45 R HN 0.263 nan 8.270 nan 0.000 0.444 46 Q N 0.263 120.054 119.800 -0.015 0.000 2.096 46 Q HA 0.029 4.370 4.340 0.000 0.000 0.197 46 Q C -0.124 175.891 176.000 0.025 0.000 0.964 46 Q CA 1.125 56.950 55.803 0.037 0.000 0.838 46 Q CB 0.283 29.088 28.738 0.112 0.000 0.906 46 Q HN 0.137 nan 8.270 nan 0.000 0.444 47 S N -0.720 114.995 115.700 0.025 0.000 2.594 47 S HA 0.413 4.883 4.470 0.000 0.000 0.296 47 S C 0.088 174.639 174.600 -0.081 0.000 1.124 47 S CA -0.778 57.405 58.200 -0.028 0.000 1.011 47 S CB 0.835 64.016 63.200 -0.032 0.000 1.016 47 S HN 0.381 nan 8.310 nan 0.000 0.485 48 R N 2.821 123.185 120.500 -0.226 0.000 2.115 48 R HA 0.024 4.364 4.340 0.000 0.000 0.230 48 R C 2.096 177.872 176.300 -0.874 0.000 1.111 48 R CA 0.962 56.686 56.100 -0.626 0.000 0.976 48 R CB -0.130 29.817 30.300 -0.589 0.000 0.870 48 R HN 0.630 nan 8.270 nan 0.000 0.445 49 R N 0.607 120.838 120.500 -0.447 0.000 2.117 49 R HA -0.140 4.200 4.340 0.000 0.000 0.243 49 R C 2.548 178.708 176.300 -0.233 0.000 1.143 49 R CA 1.895 57.804 56.100 -0.319 0.000 0.968 49 R CB -0.370 29.817 30.300 -0.187 0.000 0.863 49 R HN 0.292 nan 8.270 nan 0.000 0.444 50 S N 1.007 116.630 115.700 -0.128 0.000 2.400 50 S HA -0.179 4.291 4.470 0.000 0.000 0.232 50 S C 1.761 176.512 174.600 0.252 0.000 1.025 50 S CA 1.435 59.681 58.200 0.077 0.000 0.993 50 S CB -0.496 62.786 63.200 0.137 0.000 0.808 50 S HN 0.516 nan 8.310 nan 0.000 0.478 51 F N 0.507 120.546 119.950 0.148 0.000 2.776 51 F HA 0.613 5.140 4.527 0.000 0.000 0.300 51 F C 1.226 176.990 175.800 -0.059 0.000 1.116 51 F CA -0.343 57.615 58.000 -0.069 0.000 1.375 51 F CB -0.541 38.286 39.000 -0.289 0.000 1.109 51 F HN 0.339 nan 8.300 nan 0.000 0.585 52 G N 1.863 110.495 108.800 -0.280 0.000 2.309 52 G HA2 -0.252 3.708 3.960 0.000 0.000 0.183 52 G HA3 -0.252 3.708 3.960 0.000 0.000 0.183 52 G C 0.599 175.405 174.900 -0.156 0.000 1.063 52 G CA 0.123 45.136 45.100 -0.144 0.000 0.768 52 G HN 0.554 nan 8.290 nan 0.000 0.490 53 I N 0.389 120.737 120.570 -0.370 0.000 2.700 53 I HA -0.137 4.033 4.170 0.000 0.000 0.261 53 I C 2.179 178.227 176.117 -0.116 0.000 1.219 53 I CA 1.707 62.878 61.300 -0.214 0.000 1.463 53 I CB 0.020 37.791 38.000 -0.380 0.000 1.092 53 I HN 0.567 nan 8.210 nan 0.000 0.452 54 N N -0.161 118.461 118.700 -0.130 0.000 2.336 54 N HA -0.077 4.663 4.740 0.000 0.000 0.189 54 N C 1.563 177.051 175.510 -0.037 0.000 1.113 54 N CA 0.370 53.372 53.050 -0.080 0.000 0.858 54 N CB 0.085 38.515 38.487 -0.096 0.000 0.970 54 N HN 0.271 nan 8.380 nan 0.000 0.471 55 V N 1.007 120.903 119.914 -0.029 0.000 2.809 55 V HA 0.012 4.132 4.120 0.000 0.000 0.256 55 V C 2.041 178.140 176.094 0.009 0.000 1.080 55 V CA 0.855 63.148 62.300 -0.011 0.000 1.102 55 V CB -0.269 31.550 31.823 -0.007 0.000 0.705 55 V HN 0.229 nan 8.190 nan 0.000 0.475 56 L N -0.479 120.753 121.223 0.015 0.000 2.168 56 L HA 0.448 4.788 4.340 0.000 0.000 0.203 56 L C 1.352 178.250 176.870 0.047 0.000 1.078 56 L CA 0.878 55.737 54.840 0.031 0.000 0.780 56 L CB -0.554 41.522 42.059 0.028 0.000 0.939 56 L HN 0.498 nan 8.230 nan 0.000 0.451 57 G N -0.121 108.704 108.800 0.041 0.000 2.698 57 G HA2 -0.203 3.757 3.960 0.000 0.000 0.225 57 G HA3 -0.203 3.757 3.960 0.000 0.000 0.225 57 G C -0.391 174.541 174.900 0.054 0.000 1.345 57 G CA -0.496 44.632 45.100 0.047 0.000 0.871 57 G HN 0.023 nan 8.290 nan 0.000 0.540 58 T N 0.735 115.319 114.554 0.050 0.000 2.767 58 T HA 0.535 4.885 4.350 0.000 0.000 0.284 58 T C 0.219 174.965 174.700 0.076 0.000 0.973 58 T CA -0.196 61.929 62.100 0.041 0.000 0.996 58 T CB 1.616 70.483 68.868 -0.002 0.000 0.927 58 T HN 0.997 nan 8.240 nan 0.000 0.456 59 L N 5.026 126.298 121.223 0.081 0.000 2.349 59 L HA 0.580 4.920 4.340 0.000 0.000 0.275 59 L C -0.822 176.120 176.870 0.120 0.000 1.115 59 L CA -0.096 54.807 54.840 0.106 0.000 0.820 59 L CB 0.700 42.816 42.059 0.094 0.000 1.135 59 L HN 0.427 nan 8.230 nan 0.000 0.445 60 V N 5.892 125.919 119.914 0.190 0.000 2.409 60 V HA 0.459 4.579 4.120 0.000 0.000 0.291 60 V C -0.368 175.895 176.094 0.283 0.000 1.020 60 V CA -0.717 61.737 62.300 0.257 0.000 0.848 60 V CB 1.647 33.648 31.823 0.297 0.000 0.990 60 V HN 0.537 nan 8.190 nan 0.000 0.430 61 V N 4.418 124.478 119.914 0.244 0.000 2.398 61 V HA 0.449 4.569 4.120 0.000 0.000 0.286 61 V C -0.004 176.265 176.094 0.291 0.000 1.026 61 V CA -0.490 61.932 62.300 0.204 0.000 0.868 61 V CB 1.635 33.533 31.823 0.124 0.000 0.982 61 V HN 0.897 nan 8.190 nan 0.000 0.443 62 E N 4.350 124.722 120.200 0.287 0.000 2.171 62 E HA 0.622 4.972 4.350 0.000 0.000 0.271 62 E C -1.273 175.452 176.600 0.209 0.000 0.916 62 E CA -0.600 55.984 56.400 0.305 0.000 0.774 62 E CB 2.198 32.117 29.700 0.365 0.000 1.128 62 E HN 0.565 nan 8.360 nan 0.000 0.403 63 I N 2.915 123.602 120.570 0.196 0.000 2.439 63 I HA 0.220 4.391 4.170 0.000 0.000 0.283 63 I C -0.355 175.838 176.117 0.128 0.000 1.023 63 I CA -0.493 60.891 61.300 0.140 0.000 1.100 63 I CB 1.773 39.843 38.000 0.116 0.000 1.238 63 I HN 0.434 nan 8.210 nan 0.000 0.445 64 E N 5.357 125.621 120.200 0.107 0.000 2.174 64 E HA 0.696 5.046 4.350 0.000 0.000 0.282 64 E C -0.744 175.896 176.600 0.067 0.000 0.992 64 E CA -0.451 56.002 56.400 0.089 0.000 0.803 64 E CB 1.517 31.267 29.700 0.083 0.000 1.090 64 E HN 0.726 nan 8.360 nan 0.000 0.396 65 A N 2.500 125.355 122.820 0.058 0.000 2.261 65 A HA 0.319 4.640 4.320 0.000 0.000 0.323 65 A C 0.871 178.476 177.584 0.035 0.000 1.107 65 A CA -0.015 52.047 52.037 0.042 0.000 0.883 65 A CB 0.984 20.005 19.000 0.036 0.000 1.251 65 A HN 0.776 nan 8.150 nan 0.000 0.502 66 S N -0.540 115.176 115.700 0.027 0.000 2.489 66 S HA -0.099 4.371 4.470 0.000 0.000 0.228 66 S C 0.818 175.431 174.600 0.021 0.000 0.995 66 S CA 1.197 59.410 58.200 0.023 0.000 0.934 66 S CB -0.271 62.940 63.200 0.018 0.000 0.771 66 S HN 0.791 nan 8.310 nan 0.000 0.522 67 D N 0.526 120.940 120.400 0.023 0.000 2.340 67 D HA 0.192 4.832 4.640 0.000 0.000 0.220 67 D C 1.449 177.765 176.300 0.027 0.000 1.039 67 D CA 0.731 54.744 54.000 0.022 0.000 0.866 67 D CB -0.532 40.279 40.800 0.019 0.000 0.913 67 D HN 0.595 nan 8.370 nan 0.000 0.523 68 G N 0.208 109.027 108.800 0.032 0.000 2.175 68 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 68 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 68 G C 0.083 175.011 174.900 0.047 0.000 0.982 68 G CA -0.195 44.928 45.100 0.037 0.000 0.641 68 G HN 0.377 nan 8.290 nan 0.000 0.527 69 N N 0.162 118.892 118.700 0.049 0.000 2.492 69 N HA 0.388 5.128 4.740 0.000 0.000 0.260 69 N C -0.137 175.422 175.510 0.082 0.000 1.215 69 N CA 0.430 53.518 53.050 0.063 0.000 0.923 69 N CB 1.642 40.162 38.487 0.055 0.000 1.092 69 N HN 0.140 nan 8.380 nan 0.000 0.448 70 V N 1.244 121.224 119.914 0.109 0.000 2.407 70 V HA 0.434 4.554 4.120 0.000 0.000 0.291 70 V C 0.772 176.991 176.094 0.209 0.000 1.018 70 V CA -0.941 61.446 62.300 0.145 0.000 0.842 70 V CB 1.503 33.409 31.823 0.138 0.000 0.996 70 V HN 0.708 nan 8.190 nan 0.000 0.426 71 G N 3.899 112.823 108.800 0.207 0.000 2.476 71 G HA2 0.680 4.640 3.960 0.000 0.000 0.269 71 G HA3 0.680 4.640 3.960 0.000 0.000 0.269 71 G C -0.971 174.152 174.900 0.371 0.000 1.195 71 G CA -0.231 45.022 45.100 0.254 0.000 0.843 71 G HN 0.819 nan 8.290 nan 0.000 0.545 72 F N -0.174 119.897 119.950 0.201 0.000 2.645 72 F HA 0.864 5.391 4.527 0.000 0.000 0.310 72 F C -0.457 175.472 175.800 0.215 0.000 1.102 72 F CA -1.284 56.832 58.000 0.193 0.000 0.952 72 F CB 1.553 40.659 39.000 0.176 0.000 1.326 72 F HN 0.826 nan 8.300 nan 0.000 0.456 73 A N 1.334 124.208 122.820 0.090 0.000 2.587 73 A HA 0.795 5.115 4.320 0.000 0.000 0.293 73 A C -1.395 176.218 177.584 0.048 0.000 1.087 73 A CA -0.369 51.579 52.037 -0.149 0.000 0.692 73 A CB 1.532 20.323 19.000 -0.349 0.000 1.291 73 A HN 1.891 nan 8.150 nan 0.000 0.407 74 V N -1.190 118.689 119.914 -0.057 0.000 2.547 74 V HA 0.951 5.071 4.120 0.000 0.000 0.299 74 V C -0.175 175.803 176.094 -0.193 0.000 1.040 74 V CA 0.098 62.370 62.300 -0.046 0.000 0.913 74 V CB 1.059 32.869 31.823 -0.022 0.000 0.992 74 V HN 1.334 nan 8.190 nan 0.000 0.449 75 T N 1.701 116.200 114.554 -0.092 0.000 2.754 75 T HA 0.492 4.842 4.350 0.000 0.000 0.296 75 T C -0.356 174.387 174.700 0.071 0.000 1.205 75 T CA -0.195 61.888 62.100 -0.029 0.000 1.009 75 T CB 1.975 70.848 68.868 0.007 0.000 1.368 75 T HN 0.980 nan 8.240 nan 0.000 0.509 76 T N 1.499 116.191 114.554 0.230 0.000 2.814 76 T HA 0.532 4.882 4.350 0.000 0.000 0.297 76 T C 1.053 175.849 174.700 0.160 0.000 0.956 76 T CA 0.540 62.782 62.100 0.236 0.000 1.123 76 T CB 0.798 69.904 68.868 0.397 0.000 0.902 76 T HN 0.923 nan 8.240 nan 0.000 0.528 77 G N 1.180 110.042 108.800 0.103 0.000 3.953 77 G HA2 0.405 4.366 3.960 0.000 0.000 0.175 77 G HA3 0.405 4.366 3.960 0.000 0.000 0.175 77 G C 0.661 175.609 174.900 0.080 0.000 0.875 77 G CA 0.398 45.546 45.100 0.079 0.000 0.908 77 G HN 1.229 nan 8.290 nan 0.000 0.367 78 G N 0.778 109.633 108.800 0.092 0.000 2.574 78 G HA2 -0.375 3.585 3.960 0.000 0.000 0.286 78 G HA3 -0.375 3.585 3.960 0.000 0.000 0.286 78 G C 0.805 175.787 174.900 0.135 0.000 1.212 78 G CA 1.324 46.488 45.100 0.107 0.000 0.979 78 G HN 0.803 nan 8.290 nan 0.000 0.557 79 E N 1.235 121.528 120.200 0.156 0.000 2.072 79 E HA -0.031 4.319 4.350 0.000 0.000 0.191 79 E C 0.119 176.877 176.600 0.263 0.000 0.985 79 E CA 1.477 58.019 56.400 0.236 0.000 0.801 79 E CB -0.306 29.530 29.700 0.226 0.000 0.750 79 E HN 0.386 nan 8.360 nan 0.000 0.452 80 P HA -0.126 nan 4.420 nan 0.000 0.217 80 P C 0.928 178.296 177.300 0.112 0.000 1.150 80 P CA 1.797 64.956 63.100 0.098 0.000 0.832 80 P CB -0.053 31.671 31.700 0.040 0.000 0.787 81 A N 0.273 123.155 122.820 0.104 0.000 1.902 81 A HA -0.134 4.186 4.320 0.000 0.000 0.217 81 A C 2.367 180.008 177.584 0.094 0.000 1.181 81 A CA 2.249 54.341 52.037 0.092 0.000 0.623 81 A CB -1.634 17.415 19.000 0.081 0.000 0.818 81 A HN 0.198 nan 8.150 nan 0.000 0.443 82 A N -1.464 121.432 122.820 0.127 0.000 1.908 82 A HA -0.157 4.163 4.320 0.000 0.000 0.218 82 A C 2.106 179.717 177.584 0.045 0.000 1.181 82 A CA 1.711 53.825 52.037 0.128 0.000 0.627 82 A CB -0.950 18.181 19.000 0.217 0.000 0.818 82 A HN 0.731 nan 8.150 nan 0.000 0.445 83 Y N 0.486 120.649 120.300 -0.228 0.000 2.040 83 Y HA -0.311 4.239 4.550 0.000 0.000 0.275 83 Y C 2.086 177.815 175.900 -0.285 0.000 1.171 83 Y CA 2.336 60.046 58.100 -0.650 0.000 1.123 83 Y CB -0.332 37.725 38.460 -0.671 0.000 0.963 83 Y HN 0.296 nan 8.280 nan 0.000 0.493 84 I N -1.103 119.543 120.570 0.127 0.000 2.163 84 I HA -0.342 3.828 4.170 0.000 0.000 0.243 84 I C 2.251 178.383 176.117 0.026 0.000 1.085 84 I CA 1.329 62.720 61.300 0.152 0.000 1.347 84 I CB -0.676 37.444 38.000 0.201 0.000 1.044 84 I HN 0.109 nan 8.210 nan 0.000 0.408 85 V N 0.589 120.492 119.914 -0.020 0.000 2.255 85 V HA -0.279 3.841 4.120 0.000 0.000 0.247 85 V C 2.517 178.512 176.094 -0.165 0.000 1.051 85 V CA 1.966 64.229 62.300 -0.062 0.000 1.018 85 V CB -0.654 31.148 31.823 -0.036 0.000 0.641 85 V HN 0.428 nan 8.190 nan 0.000 0.445 86 E N -0.120 119.956 120.200 -0.207 0.000 2.046 86 E HA -0.134 4.217 4.350 0.000 0.000 0.190 86 E C 2.317 178.683 176.600 -0.390 0.000 0.982 86 E CA 0.860 57.082 56.400 -0.297 0.000 0.800 86 E CB -0.187 29.449 29.700 -0.106 0.000 0.756 86 E HN 0.508 nan 8.360 nan 0.000 0.449 87 K N -0.110 120.054 120.400 -0.394 0.000 2.044 87 K HA -0.056 4.264 4.320 0.000 0.000 0.204 87 K C 2.112 178.600 176.600 -0.187 0.000 1.049 87 K CA 1.028 57.091 56.287 -0.374 0.000 0.945 87 K CB -0.373 31.719 32.500 -0.681 0.000 0.724 87 K HN 0.336 nan 8.250 nan 0.000 0.440 88 H N -0.105 118.852 119.070 -0.189 0.000 2.355 88 H HA 0.204 4.760 4.556 0.000 0.000 0.312 88 H C 2.149 177.409 175.328 -0.112 0.000 1.051 88 H CA 0.373 56.383 56.048 -0.064 0.000 1.389 88 H CB 0.399 30.231 29.762 0.117 0.000 1.455 88 H HN -0.094 nan 8.280 nan 0.000 0.575 89 L N 0.401 121.644 121.223 0.034 0.000 2.179 89 L HA -0.006 4.334 4.340 0.000 0.000 0.208 89 L C 2.831 179.657 176.870 -0.074 0.000 1.096 89 L CA 0.655 55.510 54.840 0.025 0.000 0.779 89 L CB -0.348 41.714 42.059 0.004 0.000 0.922 89 L HN 0.369 nan 8.230 nan 0.000 0.443 90 A N 1.370 124.056 122.820 -0.223 0.000 1.948 90 A HA -0.257 4.063 4.320 0.000 0.000 0.220 90 A C 2.347 179.781 177.584 -0.250 0.000 1.177 90 A CA 1.993 53.864 52.037 -0.276 0.000 0.636 90 A CB -0.663 17.954 19.000 -0.638 0.000 0.815 90 A HN 0.567 nan 8.150 nan 0.000 0.449 91 R N -1.431 118.822 120.500 -0.411 0.000 2.200 91 R HA -0.107 4.233 4.340 0.000 0.000 0.234 91 R C 1.166 177.200 176.300 -0.444 0.000 1.127 91 R CA 1.891 57.712 56.100 -0.465 0.000 0.989 91 R CB -0.612 29.339 30.300 -0.582 0.000 0.869 91 R HN 0.467 nan 8.270 nan 0.000 0.459 92 F N 0.103 120.045 119.950 -0.014 0.000 2.698 92 F HA 0.219 4.746 4.527 0.000 0.000 0.295 92 F C 1.573 177.371 175.800 -0.004 0.000 1.124 92 F CA 0.013 58.009 58.000 -0.007 0.000 1.426 92 F CB 0.011 38.999 39.000 -0.020 0.000 1.120 92 F HN -0.101 nan 8.300 nan 0.000 0.583 93 L N -0.510 120.780 121.223 0.111 0.000 2.221 93 L HA 0.091 4.431 4.340 0.000 0.000 0.202 93 L C 0.619 177.518 176.870 0.049 0.000 1.074 93 L CA 0.675 55.562 54.840 0.078 0.000 0.795 93 L CB -0.293 41.803 42.059 0.062 0.000 0.960 93 L HN -0.123 nan 8.230 nan 0.000 0.458 94 E N -0.096 120.121 120.200 0.029 0.000 2.265 94 E HA 0.333 4.683 4.350 0.000 0.000 0.272 94 E C 0.875 177.491 176.600 0.027 0.000 1.067 94 E CA 0.678 57.098 56.400 0.033 0.000 0.900 94 E CB 0.332 30.059 29.700 0.044 0.000 1.017 94 E HN 0.332 nan 8.360 nan 0.000 0.431 95 G N 2.557 111.374 108.800 0.028 0.000 2.254 95 G HA2 -0.296 3.664 3.960 0.000 0.000 0.225 95 G HA3 -0.296 3.664 3.960 0.000 0.000 0.225 95 G C 0.478 175.394 174.900 0.026 0.000 1.003 95 G CA -0.219 44.896 45.100 0.024 0.000 0.622 95 G HN 0.785 nan 8.290 nan 0.000 0.507 96 A N 0.821 123.661 122.820 0.032 0.000 2.425 96 A HA 0.669 4.989 4.320 0.000 0.000 0.242 96 A C 0.883 178.477 177.584 0.017 0.000 1.077 96 A CA 0.378 52.434 52.037 0.031 0.000 0.781 96 A CB 0.176 19.202 19.000 0.043 0.000 1.020 96 A HN 0.614 nan 8.150 nan 0.000 0.494 97 R N 0.187 120.692 120.500 0.009 0.000 2.738 97 R HA 0.181 4.521 4.340 0.000 0.000 0.268 97 R C 1.384 177.672 176.300 -0.020 0.000 1.062 97 R CA 0.324 56.422 56.100 -0.004 0.000 1.158 97 R CB 0.337 30.632 30.300 -0.008 0.000 1.046 97 R HN 0.698 nan 8.270 nan 0.000 0.493 98 V N -1.659 118.236 119.914 -0.030 0.000 3.041 98 V HA -0.127 3.993 4.120 0.000 0.000 0.260 98 V C 1.604 177.632 176.094 -0.109 0.000 1.105 98 V CA 1.717 63.984 62.300 -0.055 0.000 1.125 98 V CB -0.576 31.223 31.823 -0.041 0.000 0.730 98 V HN 0.949 nan 8.190 nan 0.000 0.479 99 T N -3.174 111.323 114.554 -0.095 0.000 3.129 99 T HA 0.087 4.437 4.350 0.000 0.000 0.251 99 T C 0.627 175.256 174.700 -0.119 0.000 1.117 99 T CA 0.481 62.506 62.100 -0.125 0.000 1.034 99 T CB -0.446 68.376 68.868 -0.078 0.000 0.968 99 T HN 0.413 nan 8.240 nan 0.000 0.526 100 D N 1.361 121.712 120.400 -0.082 0.000 2.977 100 D HA 0.276 4.916 4.640 0.000 0.000 0.241 100 D C 1.244 177.513 176.300 -0.051 0.000 1.206 100 D CA -0.164 53.808 54.000 -0.046 0.000 0.902 100 D CB -0.323 40.472 40.800 -0.008 0.000 1.131 100 D HN 0.422 nan 8.370 nan 0.000 0.447 101 I N 0.044 120.542 120.570 -0.119 0.000 2.286 101 I HA -0.161 4.009 4.170 0.000 0.000 0.245 101 I C 2.092 178.227 176.117 0.031 0.000 1.104 101 I CA 0.752 61.967 61.300 -0.142 0.000 1.397 101 I CB 0.015 37.746 38.000 -0.449 0.000 1.072 101 I HN 0.103 nan 8.210 nan 0.000 0.417 102 E N 0.864 121.087 120.200 0.039 0.000 2.051 102 E HA -0.244 4.106 4.350 0.000 0.000 0.192 102 E C 2.161 178.844 176.600 0.139 0.000 0.991 102 E CA 1.117 57.572 56.400 0.093 0.000 0.799 102 E CB -0.301 29.430 29.700 0.051 0.000 0.748 102 E HN 0.412 nan 8.360 nan 0.000 0.449 103 R N 0.886 121.440 120.500 0.089 0.000 2.082 103 R HA -0.117 4.224 4.340 0.000 0.000 0.234 103 R C 2.557 178.912 176.300 0.092 0.000 1.136 103 R CA 1.447 57.598 56.100 0.085 0.000 0.935 103 R CB -0.481 29.853 30.300 0.057 0.000 0.842 103 R HN 0.070 nan 8.270 nan 0.000 0.430 104 I N -0.490 120.132 120.570 0.086 0.000 2.145 104 I HA -0.342 3.829 4.170 0.000 0.000 0.244 104 I C 2.203 178.358 176.117 0.063 0.000 1.075 104 I CA 1.857 63.201 61.300 0.073 0.000 1.332 104 I CB -0.426 37.621 38.000 0.079 0.000 1.033 104 I HN 0.435 nan 8.210 nan 0.000 0.410 105 W N 1.998 123.294 121.300 -0.008 0.000 2.333 105 W HA -0.306 4.354 4.660 0.000 0.000 0.316 105 W C 2.301 178.824 176.519 0.007 0.000 1.215 105 W CA 2.311 59.663 57.345 0.011 0.000 1.278 105 W CB -0.329 29.153 29.460 0.037 0.000 1.154 105 W HN 0.205 nan 8.180 nan 0.000 0.486 106 D N -0.310 120.324 120.400 0.390 0.000 2.106 106 D HA -0.222 4.418 4.640 0.000 0.000 0.191 106 D C 1.298 177.579 176.300 -0.032 0.000 0.997 106 D CA 1.572 55.735 54.000 0.272 0.000 0.834 106 D CB -0.251 40.680 40.800 0.219 0.000 0.956 106 D HN 0.230 nan 8.370 nan 0.000 0.448 110 N N 0.503 119.078 118.700 -0.208 0.000 2.396 110 N HA -0.044 4.696 4.740 0.000 0.000 0.180 110 N C 1.275 176.699 175.510 -0.144 0.000 1.028 110 N CA 1.661 54.618 53.050 -0.156 0.000 0.893 110 N CB 0.091 38.561 38.487 -0.028 0.000 0.967 110 N HN 0.340 nan 8.380 nan 0.000 0.440 111 S N -0.868 114.719 115.700 -0.188 0.000 2.486 111 S HA -0.015 4.455 4.470 0.000 0.000 0.220 111 S C 1.760 176.479 174.600 0.198 0.000 1.011 111 S CA 0.826 59.056 58.200 0.050 0.000 0.921 111 S CB 0.202 63.445 63.200 0.071 0.000 0.785 111 S HN 0.559 nan 8.310 nan 0.000 0.517 112 T N -0.473 113.978 114.554 -0.171 0.000 3.069 112 T HA 0.256 4.606 4.350 0.000 0.000 0.252 112 T C 1.474 175.866 174.700 -0.512 0.000 1.053 112 T CA -0.194 61.685 62.100 -0.369 0.000 0.964 112 T CB -0.190 68.278 68.868 -0.666 0.000 1.005 112 T HN 0.022 nan 8.240 nan 0.000 0.532 113 L N 2.576 123.574 121.223 -0.375 0.000 2.034 113 L HA -0.142 4.198 4.340 0.000 0.000 0.217 113 L C 2.297 179.073 176.870 -0.157 0.000 1.077 113 L CA 1.912 56.538 54.840 -0.356 0.000 0.769 113 L CB -1.490 40.403 42.059 -0.277 0.000 0.890 113 L HN 0.701 nan 8.230 nan 0.000 0.435 114 Y N -1.252 119.036 120.300 -0.020 0.000 2.384 114 Y HA -0.235 4.315 4.550 0.000 0.000 0.289 114 Y C 1.714 177.711 175.900 0.161 0.000 1.152 114 Y CA 1.421 59.563 58.100 0.070 0.000 1.258 114 Y CB -1.137 37.380 38.460 0.095 0.000 0.979 114 Y HN 0.448 nan 8.280 nan 0.000 0.549 115 Y N -1.754 118.217 120.300 -0.549 0.000 2.767 115 Y HA 0.753 5.303 4.550 0.000 0.000 0.254 115 Y C 1.067 176.811 175.900 -0.260 0.000 1.133 115 Y CA -0.524 57.350 58.100 -0.376 0.000 1.225 115 Y CB 0.034 38.222 38.460 -0.453 0.000 1.312 115 Y HN 0.045 nan 8.280 nan 0.000 0.560 116 G N 0.845 109.359 108.800 -0.478 0.000 3.157 116 G HA2 0.407 4.367 3.960 0.000 0.000 0.206 116 G HA3 0.407 4.367 3.960 0.000 0.000 0.206 116 G C 0.403 175.173 174.900 -0.217 0.000 1.903 116 G CA -0.033 44.800 45.100 -0.445 0.000 0.771 116 G HN 0.196 nan 8.290 nan 0.000 0.750 117 R N -1.343 119.047 120.500 -0.182 0.000 1.373 117 R HA -0.166 4.174 4.340 0.000 0.000 0.053 117 R C 0.181 176.565 176.300 0.139 0.000 0.951 117 R CA 2.176 58.298 56.100 0.035 0.000 1.972 117 R CB -1.196 29.112 30.300 0.013 0.000 0.285 117 R HN 0.438 nan 8.270 nan 0.000 0.723 118 K N -0.382 120.047 120.400 0.049 0.000 2.480 118 K HA 0.551 4.871 4.320 0.000 0.000 0.258 118 K C 0.227 176.829 176.600 0.002 0.000 0.990 118 K CA -0.243 56.079 56.287 0.058 0.000 0.857 118 K CB 2.451 34.981 32.500 0.050 0.000 1.384 118 K HN 0.376 nan 8.250 nan 0.000 0.446 119 G N 0.762 109.565 108.800 0.004 0.000 2.498 119 G HA2 -0.296 3.664 3.960 0.000 0.000 0.251 119 G HA3 -0.296 3.664 3.960 0.000 0.000 0.251 119 G C 0.383 175.255 174.900 -0.045 0.000 1.170 119 G CA 0.201 45.275 45.100 -0.044 0.000 0.944 119 G HN 0.495 nan 8.290 nan 0.000 0.567 120 L N 0.844 122.031 121.223 -0.060 0.000 2.046 120 L HA 0.062 4.402 4.340 0.000 0.000 0.208 120 L C 3.115 179.963 176.870 -0.038 0.000 1.077 120 L CA 2.993 57.806 54.840 -0.044 0.000 0.747 120 L CB -0.670 41.371 42.059 -0.030 0.000 0.896 120 L HN 0.726 nan 8.230 nan 0.000 0.432 121 V N -0.271 119.587 119.914 -0.093 0.000 2.515 121 V HA -0.242 3.878 4.120 0.000 0.000 0.250 121 V C 2.450 178.479 176.094 -0.108 0.000 1.058 121 V CA 1.360 63.560 62.300 -0.167 0.000 1.064 121 V CB -0.572 31.006 31.823 -0.409 0.000 0.675 121 V HN 0.357 nan 8.190 nan 0.000 0.461 122 I N 0.741 121.288 120.570 -0.038 0.000 2.286 122 I HA -0.121 4.050 4.170 0.000 0.000 0.245 122 I C 2.265 178.443 176.117 0.101 0.000 1.104 122 I CA 1.223 62.555 61.300 0.054 0.000 1.397 122 I CB -1.668 36.411 38.000 0.133 0.000 1.072 122 I HN 0.347 nan 8.210 nan 0.000 0.417 123 N N 1.194 119.962 118.700 0.113 0.000 2.060 123 N HA -0.181 4.559 4.740 0.000 0.000 0.195 123 N C 1.824 177.404 175.510 0.115 0.000 1.028 123 N CA 2.221 55.376 53.050 0.175 0.000 0.861 123 N CB -0.937 37.635 38.487 0.142 0.000 1.029 123 N HN 0.344 nan 8.380 nan 0.000 0.428 124 T N 1.236 115.822 114.554 0.054 0.000 2.708 124 T HA 0.003 4.353 4.350 0.000 0.000 0.266 124 T C 2.060 176.768 174.700 0.014 0.000 1.037 124 T CA 0.819 62.937 62.100 0.031 0.000 1.146 124 T CB -0.345 68.527 68.868 0.007 0.000 0.865 124 T HN 0.177 nan 8.240 nan 0.000 0.435 125 I N 1.408 121.966 120.570 -0.020 0.000 2.208 125 I HA -0.211 3.959 4.170 0.000 0.000 0.245 125 I C 2.667 178.816 176.117 0.054 0.000 1.097 125 I CA 1.098 62.367 61.300 -0.051 0.000 1.363 125 I CB -0.400 37.500 38.000 -0.167 0.000 1.051 125 I HN 0.211 nan 8.210 nan 0.000 0.413 126 S N 0.704 116.467 115.700 0.106 0.000 2.368 126 S HA -0.117 4.353 4.470 0.000 0.000 0.225 126 S C 2.143 176.787 174.600 0.073 0.000 1.030 126 S CA 1.280 59.563 58.200 0.138 0.000 0.999 126 S CB -0.814 62.463 63.200 0.128 0.000 0.844 126 S HN 0.643 nan 8.310 nan 0.000 0.459 127 G N 1.716 110.540 108.800 0.040 0.000 2.421 127 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 127 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 127 G C 1.461 176.380 174.900 0.032 0.000 1.171 127 G CA 1.082 46.179 45.100 -0.004 0.000 0.775 127 G HN 0.423 nan 8.290 nan 0.000 0.543 128 V N 1.245 121.194 119.914 0.059 0.000 2.392 128 V HA -0.204 3.916 4.120 0.000 0.000 0.249 128 V C 2.413 178.582 176.094 0.125 0.000 1.059 128 V CA 2.399 64.746 62.300 0.078 0.000 1.051 128 V CB -0.499 31.356 31.823 0.053 0.000 0.658 128 V HN 0.504 nan 8.190 nan 0.000 0.455 129 D N -0.172 120.332 120.400 0.175 0.000 2.097 129 D HA -0.143 4.497 4.640 0.000 0.000 0.197 129 D C 2.064 178.589 176.300 0.376 0.000 0.984 129 D CA 1.212 55.392 54.000 0.301 0.000 0.826 129 D CB -0.126 40.926 40.800 0.420 0.000 0.973 129 D HN 0.369 nan 8.370 nan 0.000 0.460 130 L N 0.107 121.479 121.223 0.248 0.000 2.083 130 L HA -0.117 4.223 4.340 0.000 0.000 0.209 130 L C 2.568 179.629 176.870 0.318 0.000 1.083 130 L CA 1.150 56.135 54.840 0.242 0.000 0.752 130 L CB -0.481 41.454 42.059 -0.207 0.000 0.899 130 L HN 0.106 nan 8.230 nan 0.000 0.433 131 A N -0.168 122.755 122.820 0.171 0.000 1.933 131 A HA -0.152 4.168 4.320 0.000 0.000 0.218 131 A C 2.249 179.947 177.584 0.190 0.000 1.175 131 A CA 1.343 53.487 52.037 0.178 0.000 0.628 131 A CB -0.589 18.500 19.000 0.148 0.000 0.814 131 A HN 0.350 nan 8.150 nan 0.000 0.444 132 L N -2.676 118.642 121.223 0.158 0.000 2.056 132 L HA -0.184 4.156 4.340 0.000 0.000 0.207 132 L C 2.521 179.382 176.870 -0.014 0.000 1.078 132 L CA 1.225 56.089 54.840 0.040 0.000 0.749 132 L CB -0.400 41.636 42.059 -0.039 0.000 0.901 132 L HN 0.616 nan 8.230 nan 0.000 0.433 133 W N 0.192 121.566 121.300 0.123 0.000 2.388 133 W HA -0.202 4.458 4.660 0.000 0.000 0.294 133 W C 2.372 178.854 176.519 -0.062 0.000 1.212 133 W CA 1.184 58.557 57.345 0.047 0.000 1.271 133 W CB -0.274 29.248 29.460 0.104 0.000 1.126 133 W HN 0.206 nan 8.180 nan 0.000 0.535 134 D N 0.175 120.754 120.400 0.298 0.000 2.097 134 D HA -0.207 4.433 4.640 0.000 0.000 0.195 134 D C 2.048 178.404 176.300 0.094 0.000 0.989 134 D CA 1.347 55.449 54.000 0.171 0.000 0.827 134 D CB -0.367 40.629 40.800 0.325 0.000 0.966 134 D HN -0.022 nan 8.370 nan 0.000 0.456 135 L N 0.119 121.406 121.223 0.107 0.000 2.012 135 L HA -0.064 4.276 4.340 0.000 0.000 0.210 135 L C 2.161 179.041 176.870 0.016 0.000 1.073 135 L CA 1.496 56.377 54.840 0.068 0.000 0.748 135 L CB -0.983 41.113 42.059 0.063 0.000 0.891 135 L HN 0.232 nan 8.230 nan 0.000 0.431 136 L N -0.321 120.887 121.223 -0.025 0.000 2.141 136 L HA 0.038 4.378 4.340 0.000 0.000 0.209 136 L C 2.287 179.139 176.870 -0.029 0.000 1.094 136 L CA 1.882 56.684 54.840 -0.062 0.000 0.763 136 L CB -1.275 40.683 42.059 -0.169 0.000 0.908 136 L HN 0.304 nan 8.230 nan 0.000 0.437 137 G N -0.586 108.198 108.800 -0.026 0.000 2.421 137 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 137 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 137 G C 1.668 176.549 174.900 -0.032 0.000 1.171 137 G CA 0.930 45.995 45.100 -0.058 0.000 0.775 137 G HN 0.430 nan 8.290 nan 0.000 0.543 138 K N -0.108 120.290 120.400 -0.003 0.000 2.155 138 K HA 0.097 4.417 4.320 0.000 0.000 0.203 138 K C 2.520 179.131 176.600 0.018 0.000 1.052 138 K CA 0.595 56.896 56.287 0.022 0.000 0.948 138 K CB -0.135 32.400 32.500 0.057 0.000 0.728 138 K HN 0.186 nan 8.250 nan 0.000 0.448 139 V N 1.413 121.334 119.914 0.011 0.000 2.343 139 V HA -0.231 3.889 4.120 0.000 0.000 0.247 139 V C 2.030 178.124 176.094 -0.000 0.000 1.051 139 V CA 1.710 64.014 62.300 0.006 0.000 1.036 139 V CB -0.377 31.444 31.823 -0.003 0.000 0.654 139 V HN 0.252 nan 8.190 nan 0.000 0.451 140 R N -0.878 119.617 120.500 -0.008 0.000 2.297 140 R HA 0.161 4.501 4.340 0.000 0.000 0.197 140 R C 0.602 176.897 176.300 -0.008 0.000 0.943 140 R CA -0.119 55.975 56.100 -0.009 0.000 1.038 140 R CB 0.079 30.370 30.300 -0.014 0.000 0.957 140 R HN 0.364 nan 8.270 nan 0.000 0.484 141 R N 1.193 121.690 120.500 -0.005 0.000 3.333 141 R HA -0.190 4.150 4.340 0.000 0.000 0.256 141 R C -1.125 175.167 176.300 -0.014 0.000 1.010 141 R CA 0.884 56.984 56.100 -0.002 0.000 0.680 141 R CB -1.426 28.878 30.300 0.007 0.000 1.102 141 R HN 0.339 nan 8.270 nan 0.000 0.440 142 E N -0.236 119.943 120.200 -0.035 0.000 2.331 142 E HA 0.326 4.677 4.350 0.000 0.000 0.275 142 E C -2.553 173.979 176.600 -0.114 0.000 0.895 142 E CA -2.386 53.975 56.400 -0.065 0.000 0.753 142 E CB 2.631 32.292 29.700 -0.065 0.000 1.216 142 E HN -0.100 nan 8.360 nan 0.000 0.434 143 P HA -0.006 nan 4.420 nan 0.000 0.271 143 P C 0.921 178.017 177.300 -0.339 0.000 1.218 143 P CA -0.106 62.866 63.100 -0.213 0.000 0.780 143 P CB 1.088 32.697 31.700 -0.152 0.000 0.901 144 V N 2.580 122.222 119.914 -0.452 0.000 2.380 144 V HA -0.293 3.827 4.120 0.000 0.000 0.251 144 V C 2.488 178.500 176.094 -0.138 0.000 1.063 144 V CA 2.750 64.801 62.300 -0.416 0.000 1.055 144 V CB -1.996 29.250 31.823 -0.962 0.000 0.657 144 V HN 0.768 nan 8.190 nan 0.000 0.455 145 H N -0.102 119.096 119.070 0.212 0.000 2.460 145 H HA -0.201 4.355 4.556 0.000 0.000 0.297 145 H C 1.989 177.312 175.328 -0.009 0.000 1.103 145 H CA 1.915 58.010 56.048 0.078 0.000 1.292 145 H CB -0.546 29.253 29.762 0.063 0.000 1.376 145 H HN 0.478 nan 8.280 nan 0.000 0.531 146 Q N 0.033 119.687 119.800 -0.243 0.000 2.389 146 Q HA 0.132 4.472 4.340 0.000 0.000 0.204 146 Q C 1.813 177.782 176.000 -0.052 0.000 0.944 146 Q CA 0.525 56.266 55.803 -0.103 0.000 0.908 146 Q CB 0.280 28.923 28.738 -0.159 0.000 1.002 146 Q HN 0.554 nan 8.270 nan 0.000 0.493 147 L N -0.118 121.074 121.223 -0.052 0.000 2.418 147 L HA 0.009 4.349 4.340 0.000 0.000 0.218 147 L C 1.019 177.895 176.870 0.009 0.000 1.125 147 L CA 0.532 55.395 54.840 0.038 0.000 0.835 147 L CB 0.146 42.304 42.059 0.166 0.000 0.953 147 L HN 0.195 nan 8.230 nan 0.000 0.454 148 L N -0.052 121.117 121.223 -0.090 0.000 3.094 148 L HA 0.376 4.716 4.340 0.000 0.000 0.254 148 L C 1.072 177.856 176.870 -0.144 0.000 1.298 148 L CA 0.023 54.757 54.840 -0.176 0.000 1.050 148 L CB 0.186 42.047 42.059 -0.330 0.000 1.420 148 L HN 0.292 nan 8.230 nan 0.000 0.548 149 G N -0.604 108.151 108.800 -0.075 0.000 2.157 149 G HA2 -0.119 3.841 3.960 0.000 0.000 0.248 149 G HA3 -0.119 3.841 3.960 0.000 0.000 0.248 149 G C 0.634 175.506 174.900 -0.047 0.000 0.979 149 G CA 0.030 45.091 45.100 -0.064 0.000 0.650 149 G HN 0.966 nan 8.290 nan 0.000 0.529 150 G N -0.937 107.852 108.800 -0.018 0.000 2.755 150 G HA2 0.427 4.387 3.960 0.000 0.000 0.686 150 G HA3 0.427 4.387 3.960 0.000 0.000 0.686 150 G C 0.437 175.336 174.900 -0.001 0.000 1.427 150 G CA 0.785 45.907 45.100 0.036 0.000 0.873 150 G HN 2.201 nan 8.290 nan 0.000 0.580 151 A N -0.214 122.610 122.820 0.007 0.000 2.466 151 A HA 0.647 4.968 4.320 0.000 0.000 0.238 151 A C 1.761 179.295 177.584 -0.084 0.000 1.074 151 A CA 1.055 53.035 52.037 -0.095 0.000 0.774 151 A CB 0.728 19.612 19.000 -0.193 0.000 1.015 151 A HN 2.399 nan 8.150 nan 0.000 0.498 152 V N -0.823 119.032 119.914 -0.098 0.000 3.605 152 V HA 0.328 4.449 4.120 0.000 0.000 0.284 152 V C 0.469 176.517 176.094 -0.076 0.000 1.386 152 V CA 0.411 62.663 62.300 -0.080 0.000 1.053 152 V CB -1.034 30.740 31.823 -0.081 0.000 0.857 152 V HN 0.922 nan 8.190 nan 0.000 0.436 153 R N -1.014 119.430 120.500 -0.093 0.000 2.795 153 R HA 0.577 4.917 4.340 0.000 0.000 0.275 153 R C -0.631 175.607 176.300 -0.104 0.000 0.981 153 R CA -0.591 55.456 56.100 -0.088 0.000 0.917 153 R CB 1.557 31.803 30.300 -0.089 0.000 1.202 153 R HN -0.060 nan 8.270 nan 0.000 0.469 154 D N 0.667 121.014 120.400 -0.088 0.000 2.234 154 D HA -0.062 4.578 4.640 0.000 0.000 0.205 154 D C -0.129 176.108 176.300 -0.106 0.000 0.962 154 D CA 1.324 55.270 54.000 -0.091 0.000 0.855 154 D CB 0.472 41.231 40.800 -0.068 0.000 0.951 154 D HN 0.645 nan 8.370 nan 0.000 0.500 155 E N -0.273 119.862 120.200 -0.108 0.000 2.383 155 E HA 0.423 4.773 4.350 0.000 0.000 0.275 155 E C -0.843 175.669 176.600 -0.147 0.000 0.918 155 E CA -0.785 55.543 56.400 -0.120 0.000 0.764 155 E CB 1.692 31.334 29.700 -0.097 0.000 1.252 155 E HN -0.138 nan 8.360 nan 0.000 0.449 156 L N 2.072 123.182 121.223 -0.188 0.000 2.326 156 L HA 0.257 4.597 4.340 0.000 0.000 0.278 156 L C 0.143 176.809 176.870 -0.341 0.000 1.092 156 L CA -0.522 54.121 54.840 -0.328 0.000 0.810 156 L CB 0.850 42.611 42.059 -0.497 0.000 1.153 156 L HN 0.614 nan 8.230 nan 0.000 0.439 157 Q N 1.899 121.493 119.800 -0.344 0.000 2.345 157 Q HA 0.686 5.026 4.340 0.000 0.000 0.268 157 Q C -1.562 174.306 176.000 -0.220 0.000 1.054 157 Q CA -0.697 54.991 55.803 -0.192 0.000 0.835 157 Q CB 2.305 31.006 28.738 -0.063 0.000 1.339 157 Q HN 0.311 nan 8.270 nan 0.000 0.447 158 F N 1.520 121.549 119.950 0.132 0.000 2.540 158 F HA 0.384 4.912 4.527 0.000 0.000 0.317 158 F C -0.817 175.235 175.800 0.419 0.000 1.104 158 F CA -0.981 57.180 58.000 0.268 0.000 0.913 158 F CB 1.639 40.799 39.000 0.267 0.000 1.170 158 F HN 0.611 nan 8.300 nan 0.000 0.450 159 Y N 1.430 122.042 120.300 0.520 0.000 2.376 159 Y HA 0.862 5.412 4.550 0.000 0.000 0.325 159 Y C -0.678 175.344 175.900 0.204 0.000 1.199 159 Y CA -1.542 56.756 58.100 0.330 0.000 1.206 159 Y CB 0.807 39.398 38.460 0.219 0.000 1.229 159 Y HN 0.678 nan 8.280 nan 0.000 0.480 160 A N 2.321 125.118 122.820 -0.039 0.000 2.317 160 A HA 0.626 4.946 4.320 0.000 0.000 0.327 160 A C -0.618 176.914 177.584 -0.087 0.000 1.178 160 A CA -0.749 51.043 52.037 -0.408 0.000 0.817 160 A CB 0.440 18.791 19.000 -1.082 0.000 1.189 160 A HN 0.820 nan 8.150 nan 0.000 0.489 161 T N 1.541 116.037 114.554 -0.097 0.000 2.756 161 T HA 0.707 5.057 4.350 0.000 0.000 0.290 161 T C 0.290 174.834 174.700 -0.260 0.000 0.985 161 T CA 0.435 62.536 62.100 0.001 0.000 0.955 161 T CB 1.079 70.057 68.868 0.184 0.000 0.930 161 T HN 1.629 nan 8.240 nan 0.000 0.451 162 G N 0.918 109.386 108.800 -0.554 0.000 2.321 162 G HA2 0.472 4.432 3.960 0.000 0.000 0.298 162 G HA3 0.472 4.432 3.960 0.000 0.000 0.298 162 G C 0.153 174.553 174.900 -0.834 0.000 1.385 162 G CA -0.196 44.030 45.100 -1.457 0.000 0.856 162 G HN 0.625 nan 8.290 nan 0.000 0.584 163 A N -0.558 121.749 122.820 -0.856 0.000 2.238 163 A HA 0.370 4.690 4.320 0.000 0.000 0.208 163 A C 1.062 178.559 177.584 -0.144 0.000 1.177 163 A CA 0.788 52.686 52.037 -0.233 0.000 0.804 163 A CB -0.081 18.950 19.000 0.052 0.000 0.823 163 A HN 0.313 nan 8.150 nan 0.000 0.482 164 R N -0.108 120.260 120.500 -0.220 0.000 2.651 164 R HA 0.212 4.552 4.340 0.000 0.000 0.282 164 R C -2.455 173.792 176.300 -0.090 0.000 1.565 164 R CA -1.763 54.266 56.100 -0.117 0.000 1.661 164 R CB 0.382 30.622 30.300 -0.100 0.000 1.189 164 R HN 0.227 nan 8.270 nan 0.000 0.621 165 P HA -0.180 nan 4.420 nan 0.000 0.221 165 P C 0.655 177.940 177.300 -0.025 0.000 1.145 165 P CA 1.159 64.302 63.100 0.072 0.000 0.795 165 P CB 0.346 32.143 31.700 0.162 0.000 0.775 166 D N 0.610 120.957 120.400 -0.089 0.000 2.117 166 D HA -0.171 4.469 4.640 0.000 0.000 0.197 166 D C 2.055 178.265 176.300 -0.150 0.000 0.987 166 D CA 1.135 55.038 54.000 -0.163 0.000 0.829 166 D CB -1.190 39.546 40.800 -0.108 0.000 0.961 166 D HN 0.238 nan 8.370 nan 0.000 0.460 167 L N 0.277 121.452 121.223 -0.080 0.000 2.131 167 L HA 0.097 4.437 4.340 0.000 0.000 0.206 167 L C 2.862 179.741 176.870 0.015 0.000 1.087 167 L CA 0.831 55.646 54.840 -0.041 0.000 0.767 167 L CB -0.518 41.526 42.059 -0.025 0.000 0.917 167 L HN 0.043 nan 8.230 nan 0.000 0.441 168 A N -0.246 122.604 122.820 0.051 0.000 1.978 168 A HA -0.292 4.028 4.320 0.000 0.000 0.220 168 A C 2.282 180.041 177.584 0.291 0.000 1.170 168 A CA 1.868 54.045 52.037 0.233 0.000 0.636 168 A CB -0.572 18.498 19.000 0.117 0.000 0.810 168 A HN 0.497 nan 8.150 nan 0.000 0.448 169 Q N -0.002 119.771 119.800 -0.046 0.000 2.096 169 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 169 Q C 0.628 176.549 176.000 -0.132 0.000 0.982 169 Q CA 1.297 56.901 55.803 -0.330 0.000 0.850 169 Q CB -0.066 28.084 28.738 -0.979 0.000 0.901 169 Q HN 0.673 nan 8.270 nan 0.000 0.422 173 F N 1.647 121.640 119.950 0.073 0.000 2.545 173 F HA 0.267 4.794 4.527 0.000 0.000 0.348 173 F C 2.175 178.048 175.800 0.122 0.000 1.163 173 F CA 0.099 58.172 58.000 0.120 0.000 1.331 173 F CB 0.754 39.864 39.000 0.184 0.000 1.138 173 F HN 0.140 nan 8.300 nan 0.000 0.602 174 I N -0.418 120.229 120.570 0.127 0.000 3.291 174 I HA 0.360 4.530 4.170 0.000 0.000 0.279 174 I C 0.610 176.279 176.117 -0.747 0.000 1.294 174 I CA 0.568 61.672 61.300 -0.327 0.000 1.428 174 I CB -0.707 36.923 38.000 -0.617 0.000 1.070 174 I HN 0.499 nan 8.210 nan 0.000 0.478 175 G N 0.106 108.591 108.800 -0.524 0.000 2.556 175 G HA2 0.494 4.455 3.960 0.000 0.000 0.294 175 G HA3 0.494 4.455 3.960 0.000 0.000 0.294 175 G C -1.255 173.520 174.900 -0.208 0.000 1.516 175 G CA -0.175 44.489 45.100 -0.726 0.000 0.824 175 G HN 0.269 nan 8.290 nan 0.000 0.535 176 G N 0.290 108.946 108.800 -0.239 0.000 2.702 176 G HA2 0.594 4.554 3.960 0.000 0.000 0.295 176 G HA3 0.594 4.554 3.960 0.000 0.000 0.295 176 G C -0.420 174.421 174.900 -0.097 0.000 1.446 176 G CA -0.452 44.664 45.100 0.027 0.000 0.983 176 G HN 0.636 nan 8.290 nan 0.000 0.520 180 L N 2.187 123.401 121.223 -0.014 0.000 2.416 180 L HA 0.204 4.544 4.340 0.000 0.000 0.272 180 L C 1.318 178.053 176.870 -0.225 0.000 1.161 180 L CA 0.675 55.395 54.840 -0.201 0.000 0.845 180 L CB 0.227 42.165 42.059 -0.202 0.000 1.119 180 L HN 0.481 nan 8.230 nan 0.000 0.464 181 H N 2.358 121.416 119.070 -0.019 0.000 2.639 181 H HA 0.270 4.826 4.556 0.000 0.000 0.267 181 H C -0.510 174.600 175.328 -0.363 0.000 0.958 181 H CA 0.055 56.005 56.048 -0.162 0.000 1.221 181 H CB 0.354 29.973 29.762 -0.238 0.000 1.446 181 H HN 0.507 nan 8.280 nan 0.000 0.512 182 H N -0.293 118.910 119.070 0.222 0.000 2.667 182 H HA 0.401 4.957 4.556 0.000 0.000 0.353 182 H C 0.111 175.448 175.328 0.014 0.000 1.072 182 H CA -0.513 55.630 56.048 0.159 0.000 1.214 182 H CB 1.948 31.818 29.762 0.181 0.000 1.600 182 H HN 0.320 nan 8.280 nan 0.000 0.527 183 G N 1.505 110.307 108.800 0.004 0.000 2.613 183 G HA2 0.257 4.217 3.960 0.000 0.000 0.303 183 G HA3 0.257 4.217 3.960 0.000 0.000 0.303 183 G C -1.665 172.918 174.900 -0.528 0.000 1.312 183 G CA -1.655 43.281 45.100 -0.274 0.000 1.036 183 G HN 0.235 nan 8.290 nan 0.000 0.513 184 P HA -0.149 nan 4.420 nan 0.000 0.217 184 P C 2.181 179.335 177.300 -0.243 0.000 1.148 184 P CA 2.169 64.852 63.100 -0.696 0.000 0.828 184 P CB 0.116 31.568 31.700 -0.412 0.000 0.783 185 S N -0.849 114.745 115.700 -0.176 0.000 2.453 185 S HA -0.091 4.379 4.470 0.000 0.000 0.231 185 S C 1.601 176.184 174.600 -0.027 0.000 1.005 185 S CA 0.789 58.935 58.200 -0.089 0.000 0.949 185 S CB -0.927 62.213 63.200 -0.100 0.000 0.774 185 S HN 0.236 nan 8.310 nan 0.000 0.510 186 E N 1.239 121.438 120.200 -0.002 0.000 2.489 186 E HA 0.346 4.696 4.350 0.000 0.000 0.193 186 E C 1.338 177.974 176.600 0.060 0.000 1.057 186 E CA 0.069 56.500 56.400 0.052 0.000 0.866 186 E CB -0.032 29.740 29.700 0.120 0.000 0.916 186 E HN 0.655 nan 8.360 nan 0.000 0.500 187 G N 1.959 110.803 108.800 0.074 0.000 2.528 187 G HA2 -0.349 3.611 3.960 0.000 0.000 0.262 187 G HA3 -0.349 3.611 3.960 0.000 0.000 0.262 187 G C 0.619 175.613 174.900 0.157 0.000 1.200 187 G CA 0.145 45.311 45.100 0.111 0.000 0.951 187 G HN 0.234 nan 8.290 nan 0.000 0.566 188 E N 0.410 120.666 120.200 0.094 0.000 2.208 188 E HA -0.010 4.341 4.350 0.000 0.000 0.193 188 E C 2.392 179.020 176.600 0.047 0.000 0.988 188 E CA 1.188 57.630 56.400 0.069 0.000 0.828 188 E CB -0.188 29.535 29.700 0.039 0.000 0.763 188 E HN 0.515 nan 8.360 nan 0.000 0.478 189 E N 0.429 120.646 120.200 0.028 0.000 2.047 189 E HA -0.069 4.281 4.350 0.000 0.000 0.191 189 E C 2.127 178.688 176.600 -0.065 0.000 0.987 189 E CA 1.036 57.428 56.400 -0.014 0.000 0.799 189 E CB -0.508 29.178 29.700 -0.024 0.000 0.752 189 E HN 0.322 nan 8.360 nan 0.000 0.449 190 G N 1.254 110.024 108.800 -0.049 0.000 2.442 190 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 190 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 190 G C 1.617 176.558 174.900 0.067 0.000 1.141 190 G CA 0.944 45.989 45.100 -0.092 0.000 0.763 190 G HN 0.271 nan 8.290 nan 0.000 0.554 191 L N 0.256 121.566 121.223 0.144 0.000 2.109 191 L HA 0.199 4.539 4.340 0.000 0.000 0.207 191 L C 2.671 179.584 176.870 0.072 0.000 1.086 191 L CA 1.675 56.588 54.840 0.122 0.000 0.760 191 L CB -0.365 41.708 42.059 0.023 0.000 0.910 191 L HN 0.100 nan 8.230 nan 0.000 0.437 192 K N -0.411 120.016 120.400 0.046 0.000 2.057 192 K HA -0.203 4.117 4.320 0.000 0.000 0.207 192 K C 2.132 178.764 176.600 0.054 0.000 1.049 192 K CA 1.756 58.071 56.287 0.047 0.000 0.931 192 K CB -0.115 32.399 32.500 0.024 0.000 0.714 192 K HN 0.305 nan 8.250 nan 0.000 0.440 193 K N 0.585 120.987 120.400 0.004 0.000 2.026 193 K HA -0.089 4.231 4.320 0.000 0.000 0.208 193 K C 1.916 178.622 176.600 0.176 0.000 1.048 193 K CA 1.270 57.567 56.287 0.016 0.000 0.929 193 K CB -0.082 32.273 32.500 -0.241 0.000 0.713 193 K HN 0.092 nan 8.250 nan 0.000 0.439 194 N N 1.125 119.968 118.700 0.238 0.000 2.061 194 N HA -0.186 4.555 4.740 0.000 0.000 0.193 194 N C 1.809 177.499 175.510 0.300 0.000 1.030 194 N CA 1.331 54.540 53.050 0.264 0.000 0.856 194 N CB -0.319 38.246 38.487 0.131 0.000 1.023 194 N HN 0.146 nan 8.380 nan 0.000 0.424 195 L N 0.776 122.137 121.223 0.230 0.000 2.156 195 L HA -0.053 4.287 4.340 0.000 0.000 0.208 195 L C 2.080 179.009 176.870 0.099 0.000 1.095 195 L CA 0.834 55.825 54.840 0.252 0.000 0.770 195 L CB -0.246 41.983 42.059 0.284 0.000 0.914 195 L HN 0.131 nan 8.230 nan 0.000 0.439 196 E N -0.097 120.152 120.200 0.083 0.000 2.152 196 E HA -0.203 4.147 4.350 0.000 0.000 0.192 196 E C 2.046 178.641 176.600 -0.008 0.000 0.983 196 E CA 0.619 57.024 56.400 0.007 0.000 0.818 196 E CB 0.186 29.908 29.700 0.037 0.000 0.758 196 E HN 0.375 nan 8.360 nan 0.000 0.467 197 E N 0.123 120.376 120.200 0.089 0.000 2.072 197 E HA -0.185 4.165 4.350 0.000 0.000 0.191 197 E C 1.997 178.623 176.600 0.043 0.000 0.985 197 E CA 0.588 57.059 56.400 0.119 0.000 0.801 197 E CB 0.055 29.916 29.700 0.268 0.000 0.750 197 E HN 0.117 nan 8.360 nan 0.000 0.452 198 L N 0.667 121.920 121.223 0.050 0.000 2.083 198 L HA -0.095 4.246 4.340 0.000 0.000 0.209 198 L C 2.101 178.755 176.870 -0.360 0.000 1.083 198 L CA 2.051 56.817 54.840 -0.123 0.000 0.752 198 L CB -0.554 41.500 42.059 -0.009 0.000 0.899 198 L HN 0.076 nan 8.230 nan 0.000 0.433 199 A N -1.311 121.146 122.820 -0.605 0.000 1.902 199 A HA -0.062 4.258 4.320 0.000 0.000 0.217 199 A C 1.543 178.937 177.584 -0.317 0.000 1.181 199 A CA 1.561 53.106 52.037 -0.820 0.000 0.623 199 A CB -1.191 17.363 19.000 -0.742 0.000 0.818 199 A HN 0.500 nan 8.150 nan 0.000 0.443 203 E N 0.607 120.789 120.200 -0.031 0.000 2.077 203 E HA -0.144 4.206 4.350 0.000 0.000 0.193 203 E C 1.245 177.829 176.600 -0.026 0.000 0.989 203 E CA 1.243 57.633 56.400 -0.017 0.000 0.800 203 E CB 0.154 29.840 29.700 -0.024 0.000 0.746 203 E HN 0.145 nan 8.360 nan 0.000 0.452 204 R N -0.189 120.284 120.500 -0.044 0.000 2.075 204 R HA -0.117 4.224 4.340 0.000 0.000 0.232 204 R C 2.392 178.637 176.300 -0.091 0.000 1.126 204 R CA 1.476 57.537 56.100 -0.064 0.000 0.963 204 R CB -0.123 30.133 30.300 -0.073 0.000 0.858 204 R HN 0.224 nan 8.270 nan 0.000 0.435 205 V N -3.239 116.622 119.914 -0.089 0.000 3.590 205 V HA 0.425 4.545 4.120 0.000 0.000 0.265 205 V C 0.901 176.962 176.094 -0.055 0.000 1.239 205 V CA 0.349 62.557 62.300 -0.153 0.000 1.117 205 V CB -0.453 31.250 31.823 -0.200 0.000 0.818 205 V HN 0.420 nan 8.190 nan 0.000 0.451 206 G N 1.076 109.872 108.800 -0.007 0.000 2.725 206 G HA2 -0.156 3.804 3.960 0.000 0.000 0.220 206 G HA3 -0.156 3.804 3.960 0.000 0.000 0.220 206 G C -1.543 173.399 174.900 0.069 0.000 1.357 206 G CA -0.103 45.011 45.100 0.024 0.000 0.866 206 G HN 0.355 nan 8.290 nan 0.000 0.548 207 P HA 0.163 nan 4.420 nan 0.000 0.227 207 P C 0.883 178.244 177.300 0.103 0.000 1.161 207 P CA 1.451 64.598 63.100 0.079 0.000 0.788 207 P CB 0.230 31.965 31.700 0.059 0.000 0.822 208 D N -1.754 118.719 120.400 0.122 0.000 2.379 208 D HA 0.046 4.686 4.640 0.000 0.000 0.218 208 D C 0.470 176.886 176.300 0.194 0.000 1.006 208 D CA -0.076 54.006 54.000 0.136 0.000 0.893 208 D CB -0.185 40.673 40.800 0.096 0.000 1.019 208 D HN 0.089 nan 8.370 nan 0.000 0.503 209 F N 1.895 121.860 119.950 0.026 0.000 2.602 209 F HA 0.006 4.533 4.527 0.000 0.000 0.367 209 F C -0.053 175.817 175.800 0.116 0.000 1.126 209 F CA -0.630 57.367 58.000 -0.004 0.000 1.321 209 F CB 0.438 39.420 39.000 -0.031 0.000 1.094 209 F HN -0.149 nan 8.300 nan 0.000 0.594 210 W N 8.030 128.854 121.300 -0.794 0.000 2.266 210 W HA 0.434 5.094 4.660 0.000 0.000 0.317 210 W C -0.538 175.588 176.519 -0.655 0.000 1.310 210 W CA -0.853 56.099 57.345 -0.655 0.000 1.207 210 W CB -0.030 29.007 29.460 -0.704 0.000 1.199 210 W HN 0.359 nan 8.180 nan 0.000 0.544 214 D N 2.617 123.276 120.400 0.432 0.000 2.277 214 D HA 0.316 4.956 4.640 0.000 0.000 0.249 214 D C 0.072 176.588 176.300 0.360 0.000 1.134 214 D CA -0.091 54.163 54.000 0.423 0.000 0.863 214 D CB 1.647 42.713 40.800 0.443 0.000 1.143 214 D HN 0.623 nan 8.370 nan 0.000 0.458 215 C N 3.591 123.094 119.300 0.337 0.000 3.183 215 C HA 0.174 4.634 4.460 0.000 0.000 0.285 215 C C 0.523 175.707 174.990 0.324 0.000 1.313 215 C CA -0.815 58.355 59.018 0.253 0.000 1.711 215 C CB -1.797 26.056 27.740 0.188 0.000 2.135 215 C HN 0.864 nan 8.230 nan 0.000 0.651 219 L N 2.310 123.504 121.223 -0.049 0.000 2.335 219 L HA 0.822 5.162 4.340 0.000 0.000 0.268 219 L C -0.231 176.602 176.870 -0.061 0.000 1.016 219 L CA -1.048 53.758 54.840 -0.056 0.000 0.805 219 L CB 0.721 42.813 42.059 0.056 0.000 1.311 219 L HN 0.282 nan 8.230 nan 0.000 0.456 220 D N -1.260 119.126 120.400 -0.024 0.000 2.442 220 D HA 0.284 4.925 4.640 0.000 0.000 0.254 220 D C 0.793 177.101 176.300 0.014 0.000 1.069 220 D CA -0.816 53.172 54.000 -0.019 0.000 1.017 220 D CB 1.380 42.172 40.800 -0.014 0.000 1.172 220 D HN 0.358 nan 8.370 nan 0.000 0.561 221 L N -0.056 121.163 121.223 -0.007 0.000 1.989 221 L HA -0.184 4.157 4.340 0.000 0.000 0.211 221 L C 2.052 178.940 176.870 0.030 0.000 1.071 221 L CA 1.510 56.347 54.840 -0.003 0.000 0.749 221 L CB -0.400 41.656 42.059 -0.005 0.000 0.890 221 L HN 0.594 nan 8.230 nan 0.000 0.431 222 N N -0.910 117.816 118.700 0.042 0.000 2.084 222 N HA -0.298 4.442 4.740 0.000 0.000 0.190 222 N C 2.035 177.582 175.510 0.062 0.000 1.030 222 N CA 1.741 54.818 53.050 0.045 0.000 0.849 222 N CB -0.224 38.288 38.487 0.042 0.000 1.012 222 N HN 0.367 nan 8.380 nan 0.000 0.423 223 Y N 1.419 121.712 120.300 -0.011 0.000 2.145 223 Y HA -0.132 4.418 4.550 0.000 0.000 0.286 223 Y C 2.526 178.427 175.900 0.001 0.000 1.145 223 Y CA 1.989 60.087 58.100 -0.004 0.000 1.148 223 Y CB -0.550 37.905 38.460 -0.009 0.000 0.981 223 Y HN 0.173 nan 8.280 nan 0.000 0.507 224 A N -0.748 122.182 122.820 0.183 0.000 1.917 224 A HA -0.241 4.079 4.320 0.000 0.000 0.219 224 A C 2.210 179.813 177.584 0.031 0.000 1.182 224 A CA 2.438 54.537 52.037 0.103 0.000 0.633 224 A CB -1.371 17.672 19.000 0.072 0.000 0.819 224 A HN 0.520 nan 8.150 nan 0.000 0.448 225 T N -0.472 114.091 114.554 0.014 0.000 2.708 225 T HA -0.135 4.215 4.350 0.000 0.000 0.266 225 T C 2.084 176.765 174.700 -0.031 0.000 1.037 225 T CA 1.609 63.711 62.100 0.002 0.000 1.146 225 T CB -0.220 68.651 68.868 0.006 0.000 0.865 225 T HN 0.542 nan 8.240 nan 0.000 0.435 226 R N 0.233 120.682 120.500 -0.084 0.000 2.075 226 R HA 0.061 4.401 4.340 0.000 0.000 0.232 226 R C 2.432 178.640 176.300 -0.154 0.000 1.126 226 R CA 0.807 56.831 56.100 -0.127 0.000 0.963 226 R CB -0.591 29.604 30.300 -0.175 0.000 0.858 226 R HN 0.234 nan 8.270 nan 0.000 0.435 227 L N 1.039 122.124 121.223 -0.231 0.000 1.989 227 L HA -0.172 4.168 4.340 0.000 0.000 0.211 227 L C 2.321 179.200 176.870 0.016 0.000 1.071 227 L CA 2.147 56.902 54.840 -0.142 0.000 0.749 227 L CB -0.667 41.306 42.059 -0.143 0.000 0.890 227 L HN 0.142 nan 8.230 nan 0.000 0.431 228 A N -0.358 122.486 122.820 0.039 0.000 1.883 228 A HA -0.303 4.017 4.320 0.000 0.000 0.217 228 A C 2.525 180.138 177.584 0.048 0.000 1.186 228 A CA 2.098 54.182 52.037 0.078 0.000 0.624 228 A CB -0.762 18.285 19.000 0.079 0.000 0.822 228 A HN 0.557 nan 8.150 nan 0.000 0.444 229 R N -0.671 119.837 120.500 0.013 0.000 2.091 229 R HA -0.115 4.225 4.340 0.000 0.000 0.238 229 R C 2.240 178.531 176.300 -0.014 0.000 1.136 229 R CA 1.763 57.860 56.100 -0.005 0.000 0.959 229 R CB -0.756 29.532 30.300 -0.018 0.000 0.856 229 R HN 0.453 nan 8.270 nan 0.000 0.437 230 G N -0.458 108.337 108.800 -0.008 0.000 2.422 230 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 230 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 230 G C 1.430 176.350 174.900 0.034 0.000 1.146 230 G CA 0.643 45.745 45.100 0.004 0.000 0.769 230 G HN 0.482 nan 8.290 nan 0.000 0.547 231 A N 0.330 123.213 122.820 0.105 0.000 2.119 231 A HA 0.149 4.469 4.320 0.000 0.000 0.217 231 A C 2.213 179.836 177.584 0.065 0.000 1.153 231 A CA 1.363 53.509 52.037 0.182 0.000 0.692 231 A CB -0.373 18.774 19.000 0.244 0.000 0.799 231 A HN 0.361 nan 8.150 nan 0.000 0.458 232 R N 0.859 121.358 120.500 -0.002 0.000 2.103 232 R HA -0.242 4.098 4.340 0.000 0.000 0.242 232 R C 2.085 178.330 176.300 -0.091 0.000 1.142 232 R CA 2.056 58.136 56.100 -0.032 0.000 0.960 232 R CB -0.348 29.933 30.300 -0.032 0.000 0.858 232 R HN 0.812 nan 8.270 nan 0.000 0.439 233 E N -0.855 119.213 120.200 -0.219 0.000 2.204 233 E HA -0.215 4.135 4.350 0.000 0.000 0.195 233 E C 0.604 177.006 176.600 -0.329 0.000 0.990 233 E CA 1.196 57.389 56.400 -0.345 0.000 0.821 233 E CB -0.224 29.159 29.700 -0.529 0.000 0.750 233 E HN 0.518 nan 8.360 nan 0.000 0.477 234 Y N 0.200 120.509 120.300 0.015 0.000 2.485 234 Y HA 0.390 4.940 4.550 0.000 0.000 0.260 234 Y C 1.455 177.348 175.900 -0.011 0.000 1.173 234 Y CA -0.245 57.859 58.100 0.007 0.000 1.252 234 Y CB 0.753 39.219 38.460 0.011 0.000 1.123 234 Y HN 0.198 nan 8.280 nan 0.000 0.524 235 G N 0.813 109.660 108.800 0.078 0.000 2.176 235 G HA2 -0.326 3.634 3.960 0.000 0.000 0.252 235 G HA3 -0.326 3.634 3.960 0.000 0.000 0.252 235 G C -0.010 174.886 174.900 -0.007 0.000 1.024 235 G CA 0.029 45.148 45.100 0.032 0.000 0.755 235 G HN 0.327 nan 8.290 nan 0.000 0.507 236 L N 0.022 121.242 121.223 -0.004 0.000 2.540 236 L HA 0.385 4.725 4.340 0.000 0.000 0.276 236 L C 1.719 178.527 176.870 -0.104 0.000 1.212 236 L CA 1.365 56.159 54.840 -0.077 0.000 0.893 236 L CB 0.557 42.602 42.059 -0.023 0.000 1.138 236 L HN 0.274 nan 8.230 nan 0.000 0.491 237 K N 4.268 124.531 120.400 -0.229 0.000 2.044 237 K HA 0.008 4.329 4.320 0.000 0.000 0.204 237 K C -0.602 175.976 176.600 -0.036 0.000 1.049 237 K CA 1.106 57.240 56.287 -0.255 0.000 0.945 237 K CB 0.167 32.329 32.500 -0.562 0.000 0.724 237 K HN 0.741 nan 8.250 nan 0.000 0.440 238 W N -0.218 121.005 121.300 -0.128 0.000 3.213 238 W HA 0.427 5.087 4.660 0.000 0.000 0.318 238 W C -1.858 174.689 176.519 0.046 0.000 1.248 238 W CA -1.410 55.907 57.345 -0.046 0.000 1.187 238 W CB 0.242 29.663 29.460 -0.066 0.000 1.403 238 W HN -0.173 nan 8.180 nan 0.000 0.556 239 I N 2.963 123.805 120.570 0.454 0.000 2.354 239 I HA 0.423 4.593 4.170 0.000 0.000 0.292 239 I C -0.621 175.786 176.117 0.482 0.000 0.989 239 I CA -0.588 60.968 61.300 0.427 0.000 1.188 239 I CB 1.325 39.506 38.000 0.301 0.000 1.342 239 I HN 0.724 nan 8.210 nan 0.000 0.457 240 E N 6.974 127.478 120.200 0.508 0.000 2.187 240 E HA 0.214 4.564 4.350 0.000 0.000 0.268 240 E C -0.597 176.215 176.600 0.354 0.000 0.896 240 E CA -0.437 56.230 56.400 0.445 0.000 0.766 240 E CB 1.045 31.102 29.700 0.594 0.000 1.142 240 E HN 0.640 nan 8.360 nan 0.000 0.408 241 E N 2.333 122.719 120.200 0.311 0.000 2.183 241 E HA -0.313 4.037 4.350 0.000 0.000 0.196 241 E C 0.442 177.198 176.600 0.260 0.000 1.364 241 E CA 0.330 56.917 56.400 0.311 0.000 0.700 241 E CB -1.045 28.796 29.700 0.234 0.000 1.106 241 E HN 0.662 nan 8.360 nan 0.000 0.347 242 A N 0.343 123.306 122.820 0.240 0.000 1.933 242 A HA -0.031 4.289 4.320 0.000 0.000 0.218 242 A C 1.143 178.697 177.584 -0.049 0.000 1.175 242 A CA 1.048 53.135 52.037 0.083 0.000 0.628 242 A CB 0.210 19.233 19.000 0.037 0.000 0.814 242 A HN 0.320 nan 8.150 nan 0.000 0.444 243 L N -1.498 119.613 121.223 -0.187 0.000 2.323 243 L HA 0.420 4.760 4.340 0.000 0.000 0.265 243 L C -2.642 174.155 176.870 -0.121 0.000 1.012 243 L CA -2.655 51.998 54.840 -0.311 0.000 0.820 243 L CB 1.635 43.248 42.059 -0.742 0.000 1.334 243 L HN -0.141 nan 8.230 nan 0.000 0.427 244 P HA 0.003 nan 4.420 nan 0.000 0.265 244 P C -2.076 175.206 177.300 -0.029 0.000 1.187 244 P CA -0.742 62.294 63.100 -0.107 0.000 0.766 244 P CB -0.009 31.623 31.700 -0.113 0.000 0.820 245 P HA -0.121 nan 4.420 nan 0.000 0.230 245 P C 0.432 177.514 177.300 -0.362 0.000 1.158 245 P CA 1.202 64.216 63.100 -0.144 0.000 0.769 245 P CB 0.205 31.814 31.700 -0.151 0.000 0.807 246 D N -0.064 120.191 120.400 -0.242 0.000 2.277 246 D HA -0.085 4.555 4.640 0.000 0.000 0.208 246 D C 0.416 176.598 176.300 -0.196 0.000 0.962 246 D CA 0.915 54.783 54.000 -0.220 0.000 0.865 246 D CB -0.152 40.637 40.800 -0.019 0.000 0.939 246 D HN 0.164 nan 8.370 nan 0.000 0.510 247 D N -0.056 120.280 120.400 -0.106 0.000 2.741 247 D HA 0.003 4.643 4.640 0.000 0.000 0.233 247 D C 0.773 177.119 176.300 0.077 0.000 1.160 247 D CA -0.324 53.746 54.000 0.117 0.000 1.003 247 D CB -0.375 40.460 40.800 0.059 0.000 1.064 247 D HN 0.032 nan 8.370 nan 0.000 0.503 248 Y N 0.321 120.566 120.300 -0.091 0.000 2.128 248 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 248 Y C 2.149 177.953 175.900 -0.160 0.000 1.154 248 Y CA 1.173 59.102 58.100 -0.285 0.000 1.149 248 Y CB -0.426 37.584 38.460 -0.749 0.000 0.976 248 Y HN 0.474 nan 8.280 nan 0.000 0.505 249 W N -0.469 120.964 121.300 0.222 0.000 2.338 249 W HA -0.137 4.523 4.660 0.000 0.000 0.304 249 W C 2.445 179.015 176.519 0.084 0.000 1.212 249 W CA 1.181 58.602 57.345 0.126 0.000 1.264 249 W CB -1.314 28.198 29.460 0.086 0.000 1.142 249 W HN 0.199 nan 8.180 nan 0.000 0.512 250 G N -1.032 107.949 108.800 0.302 0.000 2.421 250 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 250 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 250 G C 1.253 176.175 174.900 0.037 0.000 1.143 250 G CA 0.392 45.558 45.100 0.111 0.000 0.784 250 G HN 0.214 nan 8.290 nan 0.000 0.541 251 Y N 1.127 121.459 120.300 0.054 0.000 2.200 251 Y HA 0.022 4.572 4.550 0.000 0.000 0.290 251 Y C 3.147 179.068 175.900 0.035 0.000 1.137 251 Y CA 0.874 58.988 58.100 0.023 0.000 1.163 251 Y CB 0.037 38.485 38.460 -0.021 0.000 0.988 251 Y HN 0.263 nan 8.280 nan 0.000 0.518 252 A N -0.111 122.833 122.820 0.208 0.000 1.902 252 A HA -0.259 4.061 4.320 0.000 0.000 0.217 252 A C 2.034 179.687 177.584 0.114 0.000 1.181 252 A CA 2.017 54.134 52.037 0.134 0.000 0.623 252 A CB -0.633 18.433 19.000 0.110 0.000 0.818 252 A HN 0.528 nan 8.150 nan 0.000 0.443 253 E N -0.868 119.401 120.200 0.116 0.000 2.072 253 E HA -0.141 4.210 4.350 0.000 0.000 0.190 253 E C 1.887 178.529 176.600 0.069 0.000 0.982 253 E CA 1.011 57.464 56.400 0.087 0.000 0.803 253 E CB -0.146 29.605 29.700 0.085 0.000 0.755 253 E HN 0.466 nan 8.360 nan 0.000 0.453 254 L N 1.218 122.480 121.223 0.066 0.000 2.083 254 L HA -0.137 4.203 4.340 0.000 0.000 0.209 254 L C 2.323 179.240 176.870 0.078 0.000 1.083 254 L CA 1.718 56.593 54.840 0.057 0.000 0.752 254 L CB -0.377 41.700 42.059 0.031 0.000 0.899 254 L HN -0.018 nan 8.230 nan 0.000 0.433 255 R N -0.700 119.859 120.500 0.099 0.000 2.091 255 R HA -0.166 4.174 4.340 0.000 0.000 0.238 255 R C 2.451 178.789 176.300 0.064 0.000 1.136 255 R CA 1.684 57.835 56.100 0.086 0.000 0.959 255 R CB -0.159 30.193 30.300 0.087 0.000 0.856 255 R HN 0.359 nan 8.270 nan 0.000 0.437 256 R N -0.302 120.234 120.500 0.060 0.000 2.096 256 R HA -0.079 4.262 4.340 0.000 0.000 0.235 256 R C 1.664 177.989 176.300 0.042 0.000 1.127 256 R CA 1.756 57.885 56.100 0.048 0.000 0.968 256 R CB -0.302 30.027 30.300 0.049 0.000 0.861 256 R HN 0.457 nan 8.270 nan 0.000 0.440 257 N N 0.075 118.802 118.700 0.044 0.000 2.467 257 N HA 0.053 4.793 4.740 0.000 0.000 0.184 257 N C -0.164 175.367 175.510 0.035 0.000 1.106 257 N CA -0.381 52.690 53.050 0.035 0.000 0.892 257 N CB 0.385 38.892 38.487 0.032 0.000 0.969 257 N HN 0.131 nan 8.380 nan 0.000 0.454 258 A N 1.970 124.816 122.820 0.044 0.000 2.371 258 A HA 0.361 4.681 4.320 0.000 0.000 0.257 258 A C -2.153 175.453 177.584 0.037 0.000 1.089 258 A CA -1.105 50.961 52.037 0.048 0.000 0.794 258 A CB 0.039 19.078 19.000 0.065 0.000 1.029 258 A HN -0.014 nan 8.150 nan 0.000 0.488 259 P HA 0.098 nan 4.420 nan 0.000 0.265 259 P C 0.166 177.480 177.300 0.023 0.000 1.193 259 P CA 0.318 63.431 63.100 0.022 0.000 0.765 259 P CB 0.355 32.067 31.700 0.020 0.000 0.823 260 T N 2.012 116.575 114.554 0.016 0.000 2.799 260 T HA 0.469 4.819 4.350 0.000 0.000 0.296 260 T C 0.489 175.197 174.700 0.013 0.000 0.947 260 T CA 0.844 62.954 62.100 0.016 0.000 1.141 260 T CB -1.054 67.822 68.868 0.013 0.000 0.891 260 T HN 0.813 nan 8.240 nan 0.000 0.533 265 T N 0.631 115.178 114.554 -0.012 0.000 2.906 265 T HA 0.935 5.285 4.350 0.000 0.000 0.295 265 T C -0.631 174.024 174.700 -0.075 0.000 1.061 265 T CA -0.304 61.701 62.100 -0.159 0.000 1.000 265 T CB 2.451 71.040 68.868 -0.465 0.000 1.103 265 T HN 1.021 nan 8.240 nan 0.000 0.486 266 T N -0.964 113.492 114.554 -0.163 0.000 2.693 266 T HA 0.668 5.018 4.350 0.000 0.000 0.304 266 T C 0.419 175.049 174.700 -0.117 0.000 1.471 266 T CA 0.523 62.508 62.100 -0.193 0.000 0.993 266 T CB 0.921 69.409 68.868 -0.634 0.000 1.554 266 T HN 2.004 nan 8.240 nan 0.000 0.496 267 G N 0.865 109.609 108.800 -0.094 0.000 2.425 267 G HA2 -0.119 3.842 3.960 0.000 0.000 0.177 267 G HA3 -0.119 3.842 3.960 0.000 0.000 0.177 267 G C 0.682 175.640 174.900 0.097 0.000 0.999 267 G CA 0.899 46.014 45.100 0.025 0.000 0.723 267 G HN 0.785 nan 8.290 nan 0.000 0.491 268 E N 0.046 120.233 120.200 -0.021 0.000 2.097 268 E HA -0.165 4.185 4.350 0.000 0.000 0.196 268 E C 1.150 177.630 176.600 -0.201 0.000 1.000 268 E CA 1.415 57.720 56.400 -0.159 0.000 0.804 268 E CB -0.077 29.423 29.700 -0.334 0.000 0.740 268 E HN 0.765 nan 8.360 nan 0.000 0.454 269 H N -0.812 118.292 119.070 0.056 0.000 2.490 269 H HA 0.295 4.851 4.556 0.000 0.000 0.285 269 H C -0.861 174.425 175.328 -0.072 0.000 1.127 269 H CA -0.431 55.608 56.048 -0.016 0.000 0.993 269 H CB 0.528 30.195 29.762 -0.160 0.000 1.653 269 H HN -0.035 nan 8.280 nan 0.000 0.557 270 E N 1.313 121.507 120.200 -0.010 0.000 2.221 270 E HA 0.764 5.114 4.350 0.000 0.000 0.268 270 E C -1.057 175.561 176.600 0.030 0.000 0.933 270 E CA -1.104 55.181 56.400 -0.191 0.000 0.809 270 E CB 1.340 30.602 29.700 -0.730 0.000 1.190 270 E HN 0.309 nan 8.360 nan 0.000 0.406 271 A N 2.057 124.900 122.820 0.040 0.000 2.539 271 A HA 0.827 5.147 4.320 0.000 0.000 0.296 271 A C -0.544 177.190 177.584 0.250 0.000 1.073 271 A CA -0.053 52.123 52.037 0.233 0.000 0.700 271 A CB 0.787 19.912 19.000 0.208 0.000 1.296 271 A HN 1.466 nan 8.150 nan 0.000 0.405 272 T N -1.261 113.458 114.554 0.275 0.000 0.541 272 T HA -0.230 4.120 4.350 0.000 0.000 0.774 272 T C 0.933 175.674 174.700 0.069 0.000 0.992 272 T CA 1.359 63.544 62.100 0.142 0.000 4.077 272 T CB -0.687 68.329 68.868 0.248 0.000 2.303 272 T HN 2.219 nan 8.240 nan 0.000 0.398 273 R N 0.695 120.998 120.500 -0.329 0.000 2.139 273 R HA -0.123 4.217 4.340 0.000 0.000 0.243 273 R C 1.953 178.076 176.300 -0.295 0.000 1.145 273 R CA 1.963 57.798 56.100 -0.442 0.000 0.976 273 R CB -0.529 29.279 30.300 -0.820 0.000 0.866 273 R HN 0.800 nan 8.270 nan 0.000 0.449 274 W N 0.719 122.039 121.300 0.034 0.000 2.494 274 W HA 0.208 4.869 4.660 0.000 0.000 0.286 274 W C 2.390 178.881 176.519 -0.046 0.000 1.218 274 W CA 0.648 57.992 57.345 -0.002 0.000 1.313 274 W CB -0.751 28.717 29.460 0.013 0.000 1.105 274 W HN 0.355 nan 8.180 nan 0.000 0.561 275 G N 0.242 109.142 108.800 0.168 0.000 2.402 275 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 275 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 275 G C 1.321 176.108 174.900 -0.188 0.000 1.162 275 G CA 0.570 45.657 45.100 -0.020 0.000 0.777 275 G HN 0.094 nan 8.290 nan 0.000 0.539 276 F N 0.668 120.592 119.950 -0.044 0.000 2.259 276 F HA 0.234 4.762 4.527 0.000 0.000 0.298 276 F C 1.918 177.624 175.800 -0.158 0.000 1.088 276 F CA 0.247 58.183 58.000 -0.107 0.000 1.358 276 F CB -0.106 38.810 39.000 -0.139 0.000 1.040 276 F HN -0.055 nan 8.300 nan 0.000 0.505 280 L N 0.626 121.737 121.223 -0.187 0.000 2.068 280 L HA 0.039 4.379 4.340 0.000 0.000 0.204 280 L C 1.213 177.961 176.870 -0.203 0.000 1.076 280 L CA 1.040 55.696 54.840 -0.307 0.000 0.753 280 L CB -0.194 41.428 42.059 -0.728 0.000 0.910 280 L HN 0.188 nan 8.230 nan 0.000 0.439 284 C N 0.288 119.587 119.300 -0.001 0.000 2.464 284 C HA 0.361 4.821 4.460 0.000 0.000 0.278 284 C C 1.561 176.557 174.990 0.010 0.000 1.375 284 C CA 0.845 59.876 59.018 0.021 0.000 1.761 284 C CB -1.410 26.304 27.740 -0.044 0.000 1.944 284 C HN 0.963 nan 8.230 nan 0.000 0.509 285 C N -2.304 116.976 119.300 -0.034 0.000 3.307 285 C HA 0.462 4.922 4.460 0.000 0.000 0.333 285 C C 0.123 175.082 174.990 -0.051 0.000 1.291 285 C CA -0.684 58.303 59.018 -0.051 0.000 1.273 285 C CB 0.589 28.246 27.740 -0.138 0.000 1.580 285 C HN 0.307 nan 8.230 nan 0.000 0.481 286 D N 0.326 120.688 120.400 -0.063 0.000 2.301 286 D HA 0.236 4.877 4.640 0.000 0.000 0.206 286 D C 0.198 176.430 176.300 -0.113 0.000 0.979 286 D CA 1.255 55.216 54.000 -0.065 0.000 0.874 286 D CB 0.574 41.346 40.800 -0.047 0.000 0.968 286 D HN 0.619 nan 8.370 nan 0.000 0.510 287 I N 1.663 122.125 120.570 -0.180 0.000 2.582 287 I HA 0.270 4.440 4.170 0.000 0.000 0.292 287 I C -0.259 175.749 176.117 -0.182 0.000 1.066 287 I CA -1.066 60.100 61.300 -0.223 0.000 1.053 287 I CB 2.630 40.398 38.000 -0.387 0.000 1.241 287 I HN -0.191 nan 8.210 nan 0.000 0.421 288 I N 2.450 122.943 120.570 -0.128 0.000 2.428 288 I HA 0.504 4.674 4.170 0.000 0.000 0.296 288 I C -0.491 175.581 176.117 -0.074 0.000 0.985 288 I CA -0.211 61.063 61.300 -0.044 0.000 1.260 288 I CB 1.193 39.206 38.000 0.022 0.000 1.389 288 I HN 0.628 nan 8.210 nan 0.000 0.484 289 Q N 5.353 125.161 119.800 0.013 0.000 2.719 289 Q HA 0.347 4.687 4.340 0.000 0.000 0.376 289 Q C -2.518 173.507 176.000 0.041 0.000 0.856 289 Q CA -1.764 54.041 55.803 0.004 0.000 1.038 289 Q CB 0.943 29.702 28.738 0.034 0.000 1.418 289 Q HN 0.551 nan 8.270 nan 0.000 0.395 290 P HA -0.083 nan 4.420 nan 0.000 0.269 290 P C -0.531 176.733 177.300 -0.061 0.000 1.209 290 P CA 0.188 63.282 63.100 -0.009 0.000 0.776 290 P CB 0.975 32.436 31.700 -0.397 0.000 0.876 291 D N 2.005 122.381 120.400 -0.040 0.000 2.317 291 D HA 0.034 4.675 4.640 0.000 0.000 0.234 291 D C 1.129 177.312 176.300 -0.195 0.000 1.112 291 D CA -0.507 53.375 54.000 -0.198 0.000 0.840 291 D CB 1.545 42.038 40.800 -0.510 0.000 1.078 291 D HN -0.034 nan 8.370 nan 0.000 0.486 292 V N 4.354 124.124 119.914 -0.239 0.000 2.720 292 V HA -0.109 4.012 4.120 0.000 0.000 0.256 292 V C 1.921 177.914 176.094 -0.169 0.000 1.082 292 V CA 2.410 64.572 62.300 -0.229 0.000 1.101 292 V CB -0.125 31.544 31.823 -0.257 0.000 0.693 292 V HN 0.717 nan 8.190 nan 0.000 0.479 293 G N -1.979 106.669 108.800 -0.253 0.000 2.650 293 G HA2 -0.134 3.826 3.960 0.000 0.000 0.214 293 G HA3 -0.134 3.826 3.960 0.000 0.000 0.214 293 G C 1.009 175.969 174.900 0.099 0.000 1.136 293 G CA 0.483 45.471 45.100 -0.187 0.000 0.789 293 G HN 0.644 nan 8.290 nan 0.000 0.536 294 W N -0.788 120.526 121.300 0.024 0.000 2.741 294 W HA 0.239 4.899 4.660 0.000 0.000 0.317 294 W C 1.893 178.453 176.519 0.068 0.000 1.029 294 W CA -0.572 56.798 57.345 0.043 0.000 1.511 294 W CB -1.093 28.388 29.460 0.034 0.000 1.025 294 W HN 0.275 nan 8.180 nan 0.000 0.554 295 C N -1.025 118.418 119.300 0.238 0.000 2.799 295 C HA 0.706 5.166 4.460 0.000 0.000 0.267 295 C C 1.814 176.928 174.990 0.208 0.000 1.257 295 C CA 0.749 59.898 59.018 0.218 0.000 1.702 295 C CB -0.326 27.500 27.740 0.144 0.000 1.934 295 C HN 0.436 nan 8.230 nan 0.000 0.594 296 G N -0.522 108.416 108.800 0.230 0.000 2.485 296 G HA2 0.431 4.392 3.960 0.000 0.000 0.181 296 G HA3 0.431 4.392 3.960 0.000 0.000 0.181 296 G C 0.744 175.884 174.900 0.401 0.000 0.999 296 G CA 0.436 45.770 45.100 0.390 0.000 0.721 296 G HN 2.232 nan 8.290 nan 0.000 0.486 297 G N -1.539 107.358 108.800 0.162 0.000 2.610 297 G HA2 0.114 4.074 3.960 0.000 0.000 0.304 297 G HA3 0.114 4.074 3.960 0.000 0.000 0.304 297 G C 0.819 175.702 174.900 -0.029 0.000 1.309 297 G CA 0.166 45.333 45.100 0.112 0.000 0.906 297 G HN 1.167 nan 8.290 nan 0.000 0.521 298 V N 0.727 120.637 119.914 -0.007 0.000 2.343 298 V HA -0.162 3.958 4.120 0.000 0.000 0.247 298 V C 3.191 179.207 176.094 -0.130 0.000 1.051 298 V CA 3.345 65.548 62.300 -0.162 0.000 1.036 298 V CB -1.050 30.553 31.823 -0.367 0.000 0.654 298 V HN 0.989 nan 8.190 nan 0.000 0.451 299 T N -0.527 114.054 114.554 0.045 0.000 2.720 299 T HA -0.255 4.095 4.350 0.000 0.000 0.268 299 T C 1.890 176.354 174.700 -0.393 0.000 1.037 299 T CA 1.930 63.998 62.100 -0.053 0.000 1.144 299 T CB -0.185 68.655 68.868 -0.047 0.000 0.864 299 T HN 0.466 nan 8.240 nan 0.000 0.444 300 E N 0.479 120.373 120.200 -0.511 0.000 2.112 300 E HA 0.019 4.369 4.350 0.000 0.000 0.190 300 E C 1.945 178.328 176.600 -0.362 0.000 0.979 300 E CA 0.197 56.270 56.400 -0.545 0.000 0.814 300 E CB -0.491 28.951 29.700 -0.430 0.000 0.762 300 E HN 0.158 nan 8.360 nan 0.000 0.460 301 L N 0.731 121.754 121.223 -0.334 0.000 1.997 301 L HA -0.207 4.133 4.340 0.000 0.000 0.216 301 L C 2.070 178.819 176.870 -0.202 0.000 1.074 301 L CA 1.727 56.299 54.840 -0.447 0.000 0.763 301 L CB -1.079 40.459 42.059 -0.870 0.000 0.890 301 L HN 0.306 nan 8.230 nan 0.000 0.434 302 L N -0.743 120.476 121.223 -0.006 0.000 2.010 302 L HA -0.358 3.982 4.340 0.000 0.000 0.219 302 L C 2.629 179.453 176.870 -0.076 0.000 1.077 302 L CA 2.077 56.961 54.840 0.073 0.000 0.773 302 L CB -0.639 41.409 42.059 -0.018 0.000 0.892 302 L HN 0.320 nan 8.230 nan 0.000 0.436 303 K N -0.113 120.171 120.400 -0.192 0.000 2.057 303 K HA -0.151 4.169 4.320 0.000 0.000 0.207 303 K C 2.028 178.489 176.600 -0.231 0.000 1.049 303 K CA 1.343 57.489 56.287 -0.234 0.000 0.931 303 K CB -0.256 32.037 32.500 -0.345 0.000 0.714 303 K HN 0.257 nan 8.250 nan 0.000 0.440 304 I N 0.775 121.177 120.570 -0.280 0.000 2.226 304 I HA -0.295 3.875 4.170 0.000 0.000 0.245 304 I C 2.657 178.620 176.117 -0.257 0.000 1.100 304 I CA 1.019 62.125 61.300 -0.324 0.000 1.374 304 I CB -0.278 37.403 38.000 -0.532 0.000 1.057 304 I HN 0.137 nan 8.210 nan 0.000 0.413 305 S N 0.343 115.938 115.700 -0.177 0.000 2.368 305 S HA -0.182 4.288 4.470 0.000 0.000 0.225 305 S C 2.187 176.741 174.600 -0.077 0.000 1.030 305 S CA 1.442 59.592 58.200 -0.083 0.000 0.999 305 S CB -0.223 63.027 63.200 0.084 0.000 0.844 305 S HN 0.486 nan 8.310 nan 0.000 0.459 306 A N 1.003 123.775 122.820 -0.081 0.000 2.015 306 A HA 0.109 4.429 4.320 0.000 0.000 0.219 306 A C 2.186 179.741 177.584 -0.050 0.000 1.163 306 A CA 0.966 52.962 52.037 -0.070 0.000 0.646 306 A CB -0.594 18.359 19.000 -0.079 0.000 0.806 306 A HN 0.567 nan 8.150 nan 0.000 0.448 307 L N -0.911 120.274 121.223 -0.064 0.000 2.027 307 L HA -0.179 4.162 4.340 0.000 0.000 0.206 307 L C 3.068 179.971 176.870 0.056 0.000 1.074 307 L CA 1.227 56.065 54.840 -0.005 0.000 0.745 307 L CB -0.466 41.555 42.059 -0.064 0.000 0.898 307 L HN 0.458 nan 8.230 nan 0.000 0.433 308 A N -0.435 122.365 122.820 -0.033 0.000 1.902 308 A HA -0.253 4.067 4.320 0.000 0.000 0.217 308 A C 1.824 179.418 177.584 0.016 0.000 1.181 308 A CA 1.891 53.914 52.037 -0.023 0.000 0.623 308 A CB -0.573 18.372 19.000 -0.092 0.000 0.818 308 A HN 0.390 nan 8.150 nan 0.000 0.443 309 D N 0.218 120.610 120.400 -0.013 0.000 2.126 309 D HA -0.174 4.466 4.640 0.000 0.000 0.190 309 D C 2.191 178.488 176.300 -0.004 0.000 1.001 309 D CA 1.927 55.916 54.000 -0.018 0.000 0.841 309 D CB -0.464 40.314 40.800 -0.037 0.000 0.949 309 D HN 0.435 nan 8.370 nan 0.000 0.446 310 A N -0.289 122.537 122.820 0.010 0.000 2.015 310 A HA -0.165 4.155 4.320 0.000 0.000 0.219 310 A C 1.608 179.145 177.584 -0.079 0.000 1.163 310 A CA 1.364 53.382 52.037 -0.032 0.000 0.646 310 A CB -0.655 18.325 19.000 -0.034 0.000 0.806 310 A HN 0.305 nan 8.150 nan 0.000 0.448 311 H N -0.122 118.924 119.070 -0.039 0.000 2.539 311 H HA 0.129 4.685 4.556 0.000 0.000 0.269 311 H C 0.100 175.409 175.328 -0.033 0.000 0.980 311 H CA 0.370 56.398 56.048 -0.032 0.000 1.152 311 H CB 0.083 29.826 29.762 -0.031 0.000 1.407 311 H HN 0.467 nan 8.280 nan 0.000 0.564 312 N N -0.117 118.611 118.700 0.048 0.000 2.721 312 N HA -0.187 4.553 4.740 0.000 0.000 0.249 312 N C -0.336 175.182 175.510 0.014 0.000 1.072 312 N CA 0.743 53.801 53.050 0.014 0.000 0.710 312 N CB -1.224 37.262 38.487 -0.001 0.000 0.993 312 N HN 0.415 nan 8.380 nan 0.000 0.547 313 A N 0.126 122.955 122.820 0.016 0.000 2.293 313 A HA 0.670 4.990 4.320 0.000 0.000 0.302 313 A C 0.736 178.286 177.584 -0.057 0.000 1.119 313 A CA -0.560 51.465 52.037 -0.020 0.000 0.823 313 A CB 0.804 19.788 19.000 -0.027 0.000 1.097 313 A HN 0.264 nan 8.150 nan 0.000 0.491 314 L N 1.335 122.506 121.223 -0.086 0.000 2.397 314 L HA 0.307 4.647 4.340 0.000 0.000 0.271 314 L C -0.574 176.201 176.870 -0.158 0.000 1.148 314 L CA -0.448 54.311 54.840 -0.135 0.000 0.825 314 L CB 1.055 43.010 42.059 -0.173 0.000 1.117 314 L HN 0.399 nan 8.230 nan 0.000 0.456 315 V N 4.056 123.870 119.914 -0.166 0.000 2.334 315 V HA 0.235 4.355 4.120 0.000 0.000 0.281 315 V C 0.020 176.001 176.094 -0.187 0.000 1.016 315 V CA -0.531 61.668 62.300 -0.169 0.000 0.832 315 V CB 1.615 33.355 31.823 -0.138 0.000 0.999 315 V HN 0.440 nan 8.190 nan 0.000 0.439 316 V N 7.503 127.306 119.914 -0.185 0.000 2.250 316 V HA 0.311 4.432 4.120 0.000 0.000 0.268 316 V C -2.310 173.777 176.094 -0.010 0.000 1.043 316 V CA -1.855 60.370 62.300 -0.124 0.000 0.814 316 V CB 1.078 32.827 31.823 -0.124 0.000 1.072 316 V HN 0.690 nan 8.190 nan 0.000 0.451 317 P HA 0.020 nan 4.420 nan 0.000 0.268 317 P C 0.330 177.682 177.300 0.087 0.000 1.208 317 P CA 0.004 63.094 63.100 -0.016 0.000 0.777 317 P CB 0.285 31.938 31.700 -0.079 0.000 0.875 318 H N 1.320 120.369 119.070 -0.034 0.000 3.152 318 H HA -0.045 4.511 4.556 0.000 0.000 0.319 318 H C 0.835 176.141 175.328 -0.037 0.000 0.994 318 H CA 0.188 56.219 56.048 -0.027 0.000 1.370 318 H CB 0.351 30.025 29.762 -0.146 0.000 1.322 318 H HN 0.542 nan 8.280 nan 0.000 0.590 319 G N 3.271 111.892 108.800 -0.299 0.000 2.248 319 G HA2 0.053 4.014 3.960 0.000 0.000 0.260 319 G HA3 0.053 4.014 3.960 0.000 0.000 0.260 319 G C -0.061 174.629 174.900 -0.350 0.000 1.214 319 G CA -0.158 44.795 45.100 -0.244 0.000 0.979 319 G HN 0.564 nan 8.290 nan 0.000 0.454 320 S N 1.717 117.250 115.700 -0.278 0.000 2.835 320 S HA 0.428 4.898 4.470 0.000 0.000 0.248 320 S C 0.711 175.045 174.600 -0.444 0.000 1.070 320 S CA 0.283 58.350 58.200 -0.221 0.000 1.090 320 S CB 0.178 63.334 63.200 -0.073 0.000 0.978 320 S HN 1.225 nan 8.310 nan 0.000 0.510 321 S N 1.522 116.748 115.700 -0.789 0.000 3.736 321 S HA -0.280 4.190 4.470 0.000 0.000 0.627 321 S C 1.576 175.312 174.600 -1.440 0.000 2.426 321 S CA 1.793 59.356 58.200 -1.062 0.000 4.022 321 S CB -1.413 61.165 63.200 -1.038 0.000 0.237 321 S HN 1.213 nan 8.310 nan 0.000 0.967 322 V N 0.091 119.467 119.914 -0.897 0.000 2.568 322 V HA -0.079 4.041 4.120 0.000 0.000 0.253 322 V C 1.974 177.902 176.094 -0.277 0.000 1.072 322 V CA 2.625 64.669 62.300 -0.426 0.000 1.084 322 V CB -1.645 30.090 31.823 -0.147 0.000 0.676 322 V HN 0.735 nan 8.190 nan 0.000 0.469 323 Y N 0.945 121.045 120.300 -0.333 0.000 2.293 323 Y HA -0.026 4.524 4.550 0.000 0.000 0.291 323 Y C 3.108 178.935 175.900 -0.122 0.000 1.137 323 Y CA 1.341 59.179 58.100 -0.436 0.000 1.202 323 Y CB -1.064 37.087 38.460 -0.515 0.000 0.990 323 Y HN 0.277 nan 8.280 nan 0.000 0.537 324 S N -1.044 114.613 115.700 -0.072 0.000 2.357 324 S HA -0.139 4.331 4.470 0.000 0.000 0.221 324 S C 1.841 176.560 174.600 0.198 0.000 1.031 324 S CA 1.012 59.217 58.200 0.007 0.000 0.982 324 S CB -0.411 62.739 63.200 -0.083 0.000 0.853 324 S HN 0.411 nan 8.310 nan 0.000 0.458 325 Y N 1.421 121.833 120.300 0.186 0.000 2.181 325 Y HA -0.035 4.515 4.550 0.000 0.000 0.288 325 Y C 2.594 178.555 175.900 0.103 0.000 1.146 325 Y CA 0.892 59.073 58.100 0.135 0.000 1.164 325 Y CB -1.363 37.157 38.460 0.101 0.000 0.982 325 Y HN 0.454 nan 8.280 nan 0.000 0.515 326 H N -1.856 117.430 119.070 0.360 0.000 2.389 326 H HA -0.157 4.399 4.556 0.000 0.000 0.299 326 H C 2.131 177.582 175.328 0.204 0.000 1.081 326 H CA 1.630 57.861 56.048 0.305 0.000 1.345 326 H CB -0.534 29.430 29.762 0.336 0.000 1.393 326 H HN 0.342 nan 8.280 nan 0.000 0.520 327 F N 1.393 121.471 119.950 0.214 0.000 2.060 327 F HA -0.211 4.316 4.527 0.000 0.000 0.295 327 F C 2.635 178.439 175.800 0.007 0.000 1.120 327 F CA 1.604 59.637 58.000 0.055 0.000 1.205 327 F CB -0.393 38.612 39.000 0.008 0.000 0.986 327 F HN -0.042 nan 8.300 nan 0.000 0.470 328 V N -0.957 119.094 119.914 0.227 0.000 2.759 328 V HA -0.048 4.073 4.120 0.000 0.000 0.256 328 V C 2.238 178.304 176.094 -0.047 0.000 1.080 328 V CA 1.310 63.667 62.300 0.095 0.000 1.101 328 V CB -1.757 30.128 31.823 0.103 0.000 0.698 328 V HN 0.356 nan 8.190 nan 0.000 0.477 329 A N 1.884 124.670 122.820 -0.056 0.000 1.978 329 A HA -0.193 4.128 4.320 0.000 0.000 0.220 329 A C 2.442 179.938 177.584 -0.147 0.000 1.170 329 A CA 2.699 54.660 52.037 -0.127 0.000 0.636 329 A CB -1.195 17.696 19.000 -0.180 0.000 0.810 329 A HN 0.868 nan 8.150 nan 0.000 0.448 330 T N -3.444 110.999 114.554 -0.185 0.000 3.081 330 T HA 0.180 4.530 4.350 0.000 0.000 0.250 330 T C 0.636 175.197 174.700 -0.232 0.000 1.100 330 T CA -0.245 61.726 62.100 -0.215 0.000 1.038 330 T CB 0.001 68.704 68.868 -0.275 0.000 0.962 330 T HN 0.189 nan 8.240 nan 0.000 0.516 331 R N 1.948 122.316 120.500 -0.220 0.000 2.295 331 R HA 0.390 4.730 4.340 0.000 0.000 0.324 331 R C 0.883 177.110 176.300 -0.121 0.000 0.968 331 R CA -0.601 55.388 56.100 -0.185 0.000 0.837 331 R CB 1.270 31.471 30.300 -0.164 0.000 1.133 331 R HN 0.217 nan 8.270 nan 0.000 0.450 332 Q N 1.509 121.247 119.800 -0.103 0.000 2.181 332 Q HA -0.166 4.174 4.340 0.000 0.000 0.205 332 Q C 0.938 176.896 176.000 -0.071 0.000 0.980 332 Q CA 1.655 57.412 55.803 -0.075 0.000 0.862 332 Q CB 0.077 28.778 28.738 -0.062 0.000 0.905 332 Q HN 0.565 nan 8.270 nan 0.000 0.429 333 N N -0.777 117.875 118.700 -0.080 0.000 2.314 333 N HA -0.018 4.722 4.740 0.000 0.000 0.200 333 N C -0.440 174.992 175.510 -0.130 0.000 1.135 333 N CA -0.008 52.990 53.050 -0.088 0.000 0.835 333 N CB 0.329 38.770 38.487 -0.076 0.000 0.989 333 N HN -0.200 nan 8.380 nan 0.000 0.478 334 S N 1.854 117.476 115.700 -0.130 0.000 2.217 334 S HA 0.280 4.750 4.470 0.000 0.000 0.168 334 S C -1.892 172.602 174.600 -0.177 0.000 1.526 334 S CA -0.897 57.193 58.200 -0.182 0.000 1.150 334 S CB 1.525 64.663 63.200 -0.103 0.000 1.158 334 S HN 0.273 nan 8.310 nan 0.000 0.473 335 P HA 0.095 nan 4.420 nan 0.000 0.231 335 P C 0.015 177.374 177.300 0.100 0.000 1.168 335 P CA 0.477 63.566 63.100 -0.018 0.000 0.779 335 P CB -0.076 31.683 31.700 0.098 0.000 0.844 336 F N -1.393 118.609 119.950 0.086 0.000 2.650 336 F HA 0.863 5.390 4.527 0.000 0.000 0.320 336 F C -1.166 174.698 175.800 0.106 0.000 1.091 336 F CA -1.914 56.145 58.000 0.098 0.000 0.962 336 F CB 0.872 40.051 39.000 0.299 0.000 1.363 336 F HN -0.147 nan 8.300 nan 0.000 0.482 337 A N 0.507 123.474 122.820 0.245 0.000 2.498 337 A HA 0.585 4.905 4.320 0.000 0.000 0.298 337 A C -1.345 176.347 177.584 0.179 0.000 1.075 337 A CA -0.778 51.312 52.037 0.087 0.000 0.714 337 A CB 1.584 20.416 19.000 -0.281 0.000 1.299 337 A HN 0.914 nan 8.150 nan 0.000 0.407 338 E N 0.637 120.889 120.200 0.087 0.000 2.313 338 E HA 0.449 4.799 4.350 0.000 0.000 0.276 338 E C -1.712 175.031 176.600 0.238 0.000 1.031 338 E CA -0.188 56.068 56.400 -0.241 0.000 0.857 338 E CB 0.630 30.229 29.700 -0.168 0.000 1.040 338 E HN 0.455 nan 8.360 nan 0.000 0.408 339 F N 5.925 125.848 119.950 -0.046 0.000 2.477 339 F HA 0.305 4.832 4.527 0.000 0.000 0.335 339 F C -1.069 174.654 175.800 -0.129 0.000 1.130 339 F CA -0.968 56.997 58.000 -0.058 0.000 0.948 339 F CB 0.841 39.763 39.000 -0.130 0.000 1.154 339 F HN 0.439 nan 8.300 nan 0.000 0.439 344 P HA -0.074 nan 4.420 nan 0.000 0.220 344 P C 0.980 178.268 177.300 -0.021 0.000 1.148 344 P CA 1.332 64.037 63.100 -0.658 0.000 0.803 344 P CB 0.292 31.737 31.700 -0.425 0.000 0.782 345 K N -1.288 119.132 120.400 0.033 0.000 2.374 345 K HA 0.334 4.654 4.320 0.000 0.000 0.196 345 K C 0.542 177.177 176.600 0.058 0.000 1.023 345 K CA 0.361 56.693 56.287 0.075 0.000 1.103 345 K CB 0.038 32.557 32.500 0.032 0.000 0.848 345 K HN -0.081 nan 8.250 nan 0.000 0.528 346 A N 2.858 125.725 122.820 0.080 0.000 2.791 346 A HA -0.177 4.143 4.320 0.000 0.000 0.292 346 A C 0.527 178.098 177.584 -0.022 0.000 1.487 346 A CA 1.438 53.453 52.037 -0.037 0.000 0.760 346 A CB -1.823 16.954 19.000 -0.373 0.000 1.031 346 A HN 0.621 nan 8.150 nan 0.000 0.503 347 D N -1.558 118.856 120.400 0.024 0.000 2.500 347 D HA 0.152 4.792 4.640 0.000 0.000 0.218 347 D C 0.511 176.837 176.300 0.043 0.000 1.140 347 D CA 0.920 54.934 54.000 0.023 0.000 0.830 347 D CB -0.131 40.678 40.800 0.015 0.000 1.055 347 D HN 0.975 nan 8.370 nan 0.000 0.512 348 Q N -0.406 119.433 119.800 0.066 0.000 2.456 348 Q HA 0.569 4.910 4.340 0.000 0.000 0.284 348 Q C -1.282 174.800 176.000 0.137 0.000 1.061 348 Q CA -1.157 54.695 55.803 0.081 0.000 0.799 348 Q CB 2.177 30.945 28.738 0.050 0.000 1.445 348 Q HN -0.168 nan 8.270 nan 0.000 0.411 349 V N 1.687 121.689 119.914 0.147 0.000 2.432 349 V HA 0.372 4.493 4.120 0.000 0.000 0.271 349 V C -0.403 175.786 176.094 0.158 0.000 1.046 349 V CA -0.273 62.158 62.300 0.218 0.000 0.945 349 V CB 1.102 32.997 31.823 0.120 0.000 0.992 349 V HN 0.576 nan 8.190 nan 0.000 0.471 350 V N 6.998 127.058 119.914 0.243 0.000 2.789 350 V HA 0.463 4.583 4.120 0.000 0.000 0.311 350 V C -2.112 174.106 176.094 0.207 0.000 1.073 350 V CA -1.650 60.728 62.300 0.130 0.000 0.921 350 V CB 2.412 34.291 31.823 0.094 0.000 1.009 350 V HN 0.727 nan 8.190 nan 0.000 0.426 354 H N 3.652 122.870 119.070 0.245 0.000 2.683 354 H HA 0.462 5.018 4.556 0.000 0.000 0.339 354 H C -1.378 174.034 175.328 0.140 0.000 1.081 354 H CA -0.972 55.177 56.048 0.168 0.000 1.432 354 H CB 1.306 31.150 29.762 0.136 0.000 1.462 354 H HN -0.044 nan 8.280 nan 0.000 0.557 355 P HA -0.029 nan 4.420 nan 0.000 0.261 355 P C 0.612 177.856 177.300 -0.094 0.000 1.268 355 P CA 0.140 62.938 63.100 -0.503 0.000 0.833 355 P CB 0.362 31.748 31.700 -0.523 0.000 1.231 356 Q N -0.472 119.345 119.800 0.028 0.000 2.369 356 Q HA -0.008 4.332 4.340 0.000 0.000 0.206 356 Q C -0.148 175.935 176.000 0.139 0.000 0.963 356 Q CA 0.622 56.462 55.803 0.062 0.000 0.894 356 Q CB -0.189 28.583 28.738 0.056 0.000 0.965 356 Q HN 0.188 nan 8.270 nan 0.000 0.475 357 L N 2.010 123.363 121.223 0.217 0.000 2.319 357 L HA 0.420 4.760 4.340 0.000 0.000 0.281 357 L C -0.709 176.293 176.870 0.220 0.000 1.005 357 L CA -0.542 54.460 54.840 0.271 0.000 0.828 357 L CB 1.880 44.148 42.059 0.349 0.000 1.227 357 L HN 0.123 nan 8.230 nan 0.000 0.415 358 L N 3.405 124.740 121.223 0.186 0.000 2.350 358 L HA 0.572 4.912 4.340 0.000 0.000 0.275 358 L C 1.231 178.204 176.870 0.171 0.000 1.099 358 L CA -0.013 54.922 54.840 0.159 0.000 0.808 358 L CB 1.032 43.160 42.059 0.115 0.000 1.149 358 L HN 0.854 nan 8.230 nan 0.000 0.442 359 G N 1.306 110.194 108.800 0.147 0.000 2.175 359 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 359 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 359 G C 0.205 175.190 174.900 0.141 0.000 0.982 359 G CA 0.035 45.217 45.100 0.137 0.000 0.641 359 G HN 0.700 nan 8.290 nan 0.000 0.527 360 E N 2.099 122.389 120.200 0.151 0.000 2.265 360 E HA 0.383 4.733 4.350 0.000 0.000 0.272 360 E C -1.518 175.157 176.600 0.124 0.000 1.067 360 E CA -1.355 55.132 56.400 0.145 0.000 0.900 360 E CB 0.739 30.531 29.700 0.152 0.000 1.017 360 E HN 0.303 nan 8.360 nan 0.000 0.431 361 P HA 0.112 nan 4.420 nan 0.000 0.276 361 P C -0.829 176.480 177.300 0.014 0.000 1.244 361 P CA -0.446 62.684 63.100 0.051 0.000 0.801 361 P CB 1.178 32.895 31.700 0.030 0.000 1.006 362 V N -2.579 117.264 119.914 -0.119 0.000 3.001 362 V HA 0.591 4.711 4.120 0.000 0.000 0.314 362 V C -2.779 173.016 176.094 -0.499 0.000 1.099 362 V CA -3.085 59.036 62.300 -0.299 0.000 0.989 362 V CB 0.876 32.585 31.823 -0.189 0.000 1.040 362 V HN 0.291 nan 8.190 nan 0.000 0.434 363 P HA 0.182 nan 4.420 nan 0.000 0.262 363 P C -0.687 176.312 177.300 -0.502 0.000 1.182 363 P CA 0.371 63.021 63.100 -0.751 0.000 0.761 363 P CB 0.072 31.125 31.700 -1.077 0.000 0.795 364 E N 2.071 122.059 120.200 -0.354 0.000 2.129 364 E HA 0.311 4.661 4.350 0.000 0.000 0.268 364 E C -0.340 176.092 176.600 -0.281 0.000 0.900 364 E CA -1.021 55.212 56.400 -0.278 0.000 0.755 364 E CB 0.445 30.033 29.700 -0.186 0.000 1.117 364 E HN 0.217 nan 8.360 nan 0.000 0.410 365 N N 2.745 121.256 118.700 -0.314 0.000 2.738 365 N HA -0.211 4.529 4.740 0.000 0.000 0.249 365 N C 0.677 175.957 175.510 -0.383 0.000 1.047 365 N CA 1.429 54.299 53.050 -0.301 0.000 0.707 365 N CB -1.258 37.116 38.487 -0.189 0.000 0.937 365 N HN 1.105 nan 8.380 nan 0.000 0.545 366 G N -1.072 107.315 108.800 -0.689 0.000 2.168 366 G HA2 -0.356 3.604 3.960 0.000 0.000 0.257 366 G HA3 -0.356 3.604 3.960 0.000 0.000 0.257 366 G C 0.365 175.141 174.900 -0.206 0.000 0.997 366 G CA 1.099 45.758 45.100 -0.735 0.000 0.708 366 G HN 0.793 nan 8.290 nan 0.000 0.520 370 L N 1.549 122.687 121.223 -0.142 0.000 2.275 370 L HA -0.090 4.250 4.340 0.000 0.000 0.215 370 L C 1.978 178.773 176.870 -0.124 0.000 1.119 370 L CA 2.241 56.958 54.840 -0.204 0.000 0.790 370 L CB -0.726 41.169 42.059 -0.274 0.000 0.919 370 L HN 0.735 nan 8.230 nan 0.000 0.443 371 S N -0.995 114.665 115.700 -0.067 0.000 2.442 371 S HA -0.171 4.299 4.470 0.000 0.000 0.236 371 S C 1.910 176.512 174.600 0.004 0.000 1.007 371 S CA 0.542 58.733 58.200 -0.016 0.000 0.965 371 S CB -0.343 62.846 63.200 -0.019 0.000 0.773 371 S HN 0.407 nan 8.310 nan 0.000 0.504 372 R N 0.471 120.961 120.500 -0.017 0.000 2.276 372 R HA 0.274 4.614 4.340 0.000 0.000 0.203 372 R C 0.103 176.428 176.300 0.043 0.000 1.017 372 R CA 0.411 56.513 56.100 0.003 0.000 1.010 372 R CB -0.228 30.057 30.300 -0.025 0.000 0.900 372 R HN 0.425 nan 8.270 nan 0.000 0.469 373 L N 2.020 123.269 121.223 0.045 0.000 2.783 373 L HA 0.151 4.491 4.340 0.000 0.000 0.235 373 L C 0.246 177.283 176.870 0.279 0.000 1.260 373 L CA -0.346 54.572 54.840 0.130 0.000 1.184 373 L CB 0.468 42.489 42.059 -0.062 0.000 1.472 373 L HN 0.116 nan 8.230 nan 0.000 0.426 374 D N -1.934 118.578 120.400 0.186 0.000 2.449 374 D HA -0.001 4.639 4.640 0.000 0.000 0.210 374 D C 0.520 176.885 176.300 0.108 0.000 1.094 374 D CA -0.157 53.931 54.000 0.146 0.000 0.846 374 D CB 0.492 41.350 40.800 0.095 0.000 1.003 374 D HN 0.171 nan 8.370 nan 0.000 0.504 375 Q N 1.607 121.483 119.800 0.126 0.000 2.299 375 Q HA 0.362 4.702 4.340 0.000 0.000 0.246 375 Q C -2.304 173.739 176.000 0.071 0.000 0.935 375 Q CA -2.002 53.860 55.803 0.099 0.000 0.887 375 Q CB 0.873 29.681 28.738 0.117 0.000 1.223 375 Q HN 0.100 nan 8.270 nan 0.000 0.439 376 P HA 0.038 nan 4.420 nan 0.000 0.267 376 P C 0.558 177.837 177.300 -0.035 0.000 1.200 376 P CA 0.901 63.999 63.100 -0.004 0.000 0.772 376 P CB 0.449 32.158 31.700 0.015 0.000 0.855 377 G N 1.559 110.279 108.800 -0.133 0.000 2.583 377 G HA2 -0.344 3.616 3.960 0.000 0.000 0.292 377 G HA3 -0.344 3.616 3.960 0.000 0.000 0.292 377 G C 0.459 175.046 174.900 -0.522 0.000 1.203 377 G CA 0.248 45.183 45.100 -0.275 0.000 0.987 377 G HN 0.420 nan 8.290 nan 0.000 0.554 378 F N 2.674 122.497 119.950 -0.213 0.000 2.765 378 F HA 0.418 4.945 4.527 0.000 0.000 0.302 378 F C 2.282 178.051 175.800 -0.052 0.000 1.111 378 F CA 1.366 59.169 58.000 -0.329 0.000 1.359 378 F CB 0.445 39.309 39.000 -0.225 0.000 1.097 378 F HN 1.627 nan 8.300 nan 0.000 0.577 379 G N 0.767 109.657 108.800 0.150 0.000 2.143 379 G HA2 -0.211 3.749 3.960 0.000 0.000 0.249 379 G HA3 -0.211 3.749 3.960 0.000 0.000 0.249 379 G C 0.096 175.115 174.900 0.199 0.000 0.981 379 G CA 0.205 45.418 45.100 0.187 0.000 0.665 379 G HN 0.469 nan 8.290 nan 0.000 0.528 380 V N -1.892 118.154 119.914 0.220 0.000 2.994 380 V HA 1.003 5.123 4.120 0.000 0.000 0.318 380 V C 0.273 176.620 176.094 0.421 0.000 1.085 380 V CA 0.046 62.510 62.300 0.274 0.000 0.998 380 V CB 1.800 33.775 31.823 0.253 0.000 1.063 380 V HN 1.124 nan 8.190 nan 0.000 0.447 381 T N 0.457 115.233 114.554 0.369 0.000 2.908 381 T HA 0.678 5.028 4.350 0.000 0.000 0.290 381 T C -0.673 174.111 174.700 0.140 0.000 1.034 381 T CA -0.658 61.618 62.100 0.292 0.000 1.010 381 T CB 1.638 70.585 68.868 0.131 0.000 1.068 381 T HN 0.854 nan 8.240 nan 0.000 0.481 382 L N 3.154 124.182 121.223 -0.326 0.000 2.433 382 L HA 0.305 4.645 4.340 0.000 0.000 0.275 382 L C 0.552 177.325 176.870 -0.162 0.000 1.128 382 L CA -0.114 54.500 54.840 -0.377 0.000 0.875 382 L CB -0.225 41.363 42.059 -0.785 0.000 1.171 382 L HN 0.775 nan 8.230 nan 0.000 0.463 383 N N 7.408 126.072 118.700 -0.060 0.000 2.223 383 N HA -0.063 4.677 4.740 0.000 0.000 0.271 383 N C -1.639 173.823 175.510 -0.080 0.000 1.315 383 N CA -0.699 52.326 53.050 -0.043 0.000 0.835 383 N CB 0.887 39.360 38.487 -0.023 0.000 1.066 383 N HN 0.459 nan 8.380 nan 0.000 0.486 384 P HA -0.079 nan 4.420 nan 0.000 0.221 384 P C 0.609 177.870 177.300 -0.066 0.000 1.150 384 P CA 0.931 63.986 63.100 -0.074 0.000 0.800 384 P CB 0.457 32.127 31.700 -0.050 0.000 0.787 385 E N -0.964 119.206 120.200 -0.050 0.000 2.418 385 E HA -0.019 4.331 4.350 0.000 0.000 0.197 385 E C 0.285 176.855 176.600 -0.051 0.000 1.026 385 E CA 0.028 56.402 56.400 -0.043 0.000 0.862 385 E CB -0.565 29.116 29.700 -0.032 0.000 0.799 385 E HN 0.175 nan 8.360 nan 0.000 0.518 386 C N 1.741 121.002 119.300 -0.064 0.000 2.653 386 C HA 0.090 4.550 4.460 0.000 0.000 0.421 386 C C 0.331 175.275 174.990 -0.076 0.000 1.334 386 C CA -0.235 58.743 59.018 -0.067 0.000 1.885 386 C CB -0.141 27.554 27.740 -0.076 0.000 2.645 386 C HN 0.339 nan 8.230 nan 0.000 0.601 387 Q N 2.050 121.819 119.800 -0.052 0.000 2.331 387 Q HA 0.425 4.765 4.340 0.000 0.000 0.257 387 Q C -1.126 174.860 176.000 -0.024 0.000 0.957 387 Q CA -0.449 55.330 55.803 -0.041 0.000 0.923 387 Q CB 1.104 29.829 28.738 -0.022 0.000 1.212 387 Q HN 0.485 nan 8.270 nan 0.000 0.443 388 L N 3.201 124.388 121.223 -0.059 0.000 2.277 388 L HA 0.227 4.567 4.340 0.000 0.000 0.284 388 L C -0.172 176.804 176.870 0.176 0.000 1.028 388 L CA -0.142 54.664 54.840 -0.056 0.000 0.835 388 L CB 0.815 42.566 42.059 -0.514 0.000 1.215 388 L HN 0.555 nan 8.230 nan 0.000 0.425 389 H N 3.747 122.912 119.070 0.159 0.000 2.646 389 H HA 0.297 4.853 4.556 0.000 0.000 0.325 389 H C -0.216 175.291 175.328 0.297 0.000 1.075 389 H CA -0.644 55.506 56.048 0.170 0.000 1.421 389 H CB 0.922 30.734 29.762 0.084 0.000 1.461 389 H HN 0.513 nan 8.280 nan 0.000 0.525 390 R N 7.048 127.553 120.500 0.007 0.000 2.423 390 R HA 0.206 4.546 4.340 0.000 0.000 0.293 390 R C -1.964 174.017 176.300 -0.532 0.000 1.196 390 R CA -1.575 54.394 56.100 -0.219 0.000 1.262 390 R CB 0.527 30.791 30.300 -0.059 0.000 1.116 390 R HN 0.541 nan 8.270 nan 0.000 0.566 391 P HA -0.074 nan 4.420 nan 0.000 0.223 391 P C -0.822 175.967 177.300 -0.852 0.000 1.151 391 P CA 1.039 63.572 63.100 -0.945 0.000 0.787 391 P CB 0.223 31.333 31.700 -0.985 0.000 0.788 392 Y N -0.688 119.518 120.300 -0.158 0.000 2.477 392 Y HA 0.502 5.052 4.550 0.000 0.000 0.347 392 Y C 0.844 176.684 175.900 -0.100 0.000 0.981 392 Y CA -0.763 57.275 58.100 -0.104 0.000 1.033 392 Y CB 1.688 40.081 38.460 -0.113 0.000 1.245 392 Y HN -0.242 nan 8.280 nan 0.000 0.455 393 T N -1.517 113.092 114.554 0.091 0.000 2.864 393 T HA 0.734 5.084 4.350 0.000 0.000 0.289 393 T C -1.218 173.533 174.700 0.086 0.000 1.082 393 T CA -0.802 61.320 62.100 0.037 0.000 1.009 393 T CB 2.342 71.183 68.868 -0.044 0.000 1.234 393 T HN 0.874 nan 8.240 nan 0.000 0.526 394 H N -1.359 117.677 119.070 -0.057 0.000 3.037 394 H HA 0.535 5.092 4.556 0.000 0.000 0.355 394 H C -0.489 174.806 175.328 -0.055 0.000 1.263 394 H CA -0.723 55.284 56.048 -0.068 0.000 1.129 394 H CB 0.545 30.251 29.762 -0.093 0.000 1.861 394 H HN 0.875 nan 8.280 nan 0.000 0.546 395 E N 0.000 120.196 120.200 -0.007 0.000 2.725 395 E HA 0.000 4.350 4.350 0.000 0.000 0.291 395 E CA 0.000 56.408 56.400 0.013 0.000 0.976 395 E CB 0.000 29.753 29.700 0.088 0.000 0.812 395 E HN 0.000 nan 8.360 nan 0.000 0.440