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 1xa7_1_A DATA FIRST_RESID 4 DATA SEQUENCE ITDYNYKKPL XXXXQILDKS KIFGSNSGSF VXYSXKKDKY YIYNEKESRK DATA SEQUENCE RYSPNXTYKI YLAXFGLDRH IINDENSRXS WNHKHYPFDA WNKEQDLNTA DATA SEQUENCE XQNSVNWYFE RISDQIPKNY TATQLKQLNY GNKNLGSYKS YWXEDSLKIS DATA SEQUENCE NLEQVIVFKN XXEQNNHFSK KAKNQLSSSL LIKKNEKYEL YGKTGTGIXX DATA SEQUENCE GKYNNGWFVG YVITNHDKYY FATHLSDGKP SGKNAELISE KILKEXGV 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 175.988 176.117 -0.216 0.000 1.063 4 I CA 0.000 61.216 61.300 -0.139 0.000 1.566 4 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 5 T N -0.862 113.619 114.554 -0.122 0.000 3.081 5 T HA 0.165 4.512 4.350 -0.004 0.000 0.255 5 T C 0.541 175.183 174.700 -0.097 0.000 1.113 5 T CA 0.041 62.132 62.100 -0.015 0.000 1.082 5 T CB -0.350 68.554 68.868 0.060 0.000 0.939 5 T HN 0.170 nan 8.240 nan 0.000 0.506 6 D N 1.555 121.810 120.400 -0.241 0.000 2.424 6 D HA 0.358 4.995 4.640 -0.004 0.000 0.244 6 D C -0.886 175.147 176.300 -0.446 0.000 1.134 6 D CA 0.459 54.340 54.000 -0.199 0.000 0.881 6 D CB 0.451 41.160 40.800 -0.153 0.000 1.191 6 D HN 0.331 nan 8.370 nan 0.000 0.445 7 Y N 0.643 120.936 120.300 -0.011 0.000 2.609 7 Y HA 0.192 4.739 4.550 -0.004 0.000 0.336 7 Y C 0.248 176.140 175.900 -0.013 0.000 1.129 7 Y CA -1.127 56.964 58.100 -0.015 0.000 1.040 7 Y CB 1.339 39.792 38.460 -0.011 0.000 1.310 7 Y HN 0.143 nan 8.280 nan 0.000 0.460 8 N N 0.199 118.998 118.700 0.166 0.000 2.493 8 N HA 0.095 4.833 4.740 -0.004 0.000 0.275 8 N C -1.121 174.463 175.510 0.123 0.000 1.186 8 N CA -0.553 52.556 53.050 0.098 0.000 0.978 8 N CB 0.426 38.942 38.487 0.048 0.000 1.184 8 N HN 0.578 nan 8.380 nan 0.000 0.487 9 Y N 2.491 122.785 120.300 -0.009 0.000 2.677 9 Y HA -0.067 4.481 4.550 -0.004 0.000 0.335 9 Y C 1.604 177.485 175.900 -0.032 0.000 1.162 9 Y CA -0.140 57.945 58.100 -0.025 0.000 1.483 9 Y CB 0.392 38.828 38.460 -0.040 0.000 1.209 9 Y HN 0.446 nan 8.280 nan 0.000 0.528 10 K N 4.560 124.681 120.400 -0.465 0.000 2.005 10 K HA -0.072 4.245 4.320 -0.004 0.000 0.206 10 K C 0.057 176.288 176.600 -0.616 0.000 1.044 10 K CA 0.941 56.970 56.287 -0.431 0.000 0.942 10 K CB -0.564 31.770 32.500 -0.278 0.000 0.727 10 K HN 0.529 nan 8.250 nan 0.000 0.439 11 K N 3.968 123.836 120.400 -0.887 0.000 2.367 11 K HA 0.031 4.348 4.320 -0.004 0.000 0.275 11 K C -2.057 174.278 176.600 -0.441 0.000 1.125 11 K CA -0.950 54.997 56.287 -0.566 0.000 1.133 11 K CB -0.022 32.239 32.500 -0.398 0.000 0.875 11 K HN 0.255 nan 8.250 nan 0.000 0.467 12 P HA -0.047 nan 4.420 nan 0.000 0.270 12 P C -0.090 177.142 177.300 -0.113 0.000 1.223 12 P CA -0.289 62.719 63.100 -0.154 0.000 0.785 12 P CB 0.699 32.333 31.700 -0.110 0.000 0.923 19 I N 0.773 121.421 120.570 0.129 0.000 3.108 19 I HA 0.811 4.978 4.170 -0.004 0.000 0.312 19 I C -1.991 174.251 176.117 0.208 0.000 1.095 19 I CA -0.834 60.578 61.300 0.186 0.000 1.000 19 I CB 1.935 40.024 38.000 0.148 0.000 1.229 19 I HN 0.548 nan 8.210 nan 0.000 0.454 20 L N 2.220 123.598 121.223 0.259 0.000 2.350 20 L HA 0.577 4.915 4.340 -0.004 0.000 0.260 20 L C -1.571 175.479 176.870 0.299 0.000 1.015 20 L CA -0.179 54.820 54.840 0.264 0.000 0.821 20 L CB 1.847 44.101 42.059 0.325 0.000 1.370 20 L HN 0.788 nan 8.230 nan 0.000 0.416 21 D N 2.292 122.799 120.400 0.179 0.000 2.446 21 D HA 0.269 4.907 4.640 -0.004 0.000 0.251 21 D C -0.126 176.116 176.300 -0.097 0.000 1.137 21 D CA -0.199 53.881 54.000 0.134 0.000 0.890 21 D CB 1.016 41.877 40.800 0.101 0.000 1.071 21 D HN 0.244 nan 8.370 nan 0.000 0.528 22 K N 1.587 121.682 120.400 -0.508 0.000 2.478 22 K HA 0.161 4.478 4.320 -0.004 0.000 0.205 22 K C 1.459 177.740 176.600 -0.532 0.000 1.033 22 K CA -0.209 55.752 56.287 -0.544 0.000 1.091 22 K CB 0.385 32.577 32.500 -0.513 0.000 0.844 22 K HN 0.172 nan 8.250 nan 0.000 0.507 23 S N 2.025 117.466 115.700 -0.432 0.000 2.434 23 S HA -0.220 4.248 4.470 -0.004 0.000 0.243 23 S C 1.737 176.356 174.600 0.033 0.000 1.045 23 S CA 1.823 59.997 58.200 -0.043 0.000 1.019 23 S CB -0.027 63.226 63.200 0.087 0.000 0.811 23 S HN 0.432 nan 8.310 nan 0.000 0.485 24 K N 0.461 120.856 120.400 -0.008 0.000 2.276 24 K HA 0.195 4.512 4.320 -0.004 0.000 0.198 24 K C 1.712 178.311 176.600 -0.001 0.000 1.052 24 K CA 0.330 56.620 56.287 0.005 0.000 0.984 24 K CB -0.419 32.072 32.500 -0.015 0.000 0.836 24 K HN 0.304 nan 8.250 nan 0.000 0.490 25 I N 1.342 121.897 120.570 -0.026 0.000 2.226 25 I HA -0.159 4.008 4.170 -0.004 0.000 0.245 25 I C 2.244 178.335 176.117 -0.045 0.000 1.100 25 I CA 1.242 62.501 61.300 -0.069 0.000 1.374 25 I CB -0.928 36.985 38.000 -0.144 0.000 1.057 25 I HN -0.037 nan 8.210 nan 0.000 0.413 26 F N 0.797 120.675 119.950 -0.119 0.000 2.234 26 F HA -0.019 4.505 4.527 -0.005 0.000 0.299 26 F C 2.170 177.958 175.800 -0.021 0.000 1.087 26 F CA 1.046 59.020 58.000 -0.043 0.000 1.340 26 F CB -0.728 38.290 39.000 0.031 0.000 1.031 26 F HN 0.266 nan 8.300 nan 0.000 0.500 27 G N 0.627 109.518 108.800 0.153 0.000 2.665 27 G HA2 -0.477 3.480 3.960 -0.004 0.000 0.326 27 G HA3 -0.477 3.480 3.960 -0.004 0.000 0.326 27 G C 1.123 176.080 174.900 0.095 0.000 1.231 27 G CA 1.059 46.210 45.100 0.085 0.000 0.992 27 G HN 0.575 nan 8.290 nan 0.000 0.549 28 S N 0.947 116.685 115.700 0.063 0.000 2.671 28 S HA 0.324 4.792 4.470 -0.004 0.000 0.220 28 S C 0.520 175.159 174.600 0.065 0.000 0.951 28 S CA 0.669 58.902 58.200 0.054 0.000 0.932 28 S CB -0.260 62.958 63.200 0.030 0.000 0.777 28 S HN 0.715 nan 8.310 nan 0.000 0.508 29 N N 0.654 119.416 118.700 0.103 0.000 2.443 29 N HA 0.613 5.350 4.740 -0.004 0.000 0.293 29 N C -1.119 174.524 175.510 0.221 0.000 1.159 29 N CA -0.547 52.579 53.050 0.127 0.000 0.904 29 N CB 1.698 40.248 38.487 0.105 0.000 1.214 29 N HN 0.096 nan 8.380 nan 0.000 0.513 30 S N -0.631 115.171 115.700 0.169 0.000 2.542 30 S HA 0.919 5.386 4.470 -0.004 0.000 0.293 30 S C -0.318 174.351 174.600 0.116 0.000 1.089 30 S CA -0.017 58.265 58.200 0.137 0.000 0.961 30 S CB 1.049 64.281 63.200 0.053 0.000 1.062 30 S HN 0.849 nan 8.310 nan 0.000 0.483 31 G N 1.778 110.615 108.800 0.063 0.000 2.373 31 G HA2 0.375 4.333 3.960 -0.004 0.000 0.250 31 G HA3 0.375 4.333 3.960 -0.004 0.000 0.250 31 G C -0.942 173.976 174.900 0.030 0.000 1.304 31 G CA 0.059 45.213 45.100 0.091 0.000 0.948 31 G HN 1.557 nan 8.290 nan 0.000 0.474 32 S N -1.407 114.451 115.700 0.263 0.000 2.732 32 S HA 0.877 5.344 4.470 -0.004 0.000 0.293 32 S C -1.441 173.582 174.600 0.705 0.000 1.159 32 S CA -0.663 57.695 58.200 0.264 0.000 0.847 32 S CB 2.549 65.851 63.200 0.170 0.000 1.169 32 S HN 1.900 nan 8.310 nan 0.000 0.501 33 F N 0.308 120.564 119.950 0.509 0.000 2.578 33 F HA 0.799 5.323 4.527 -0.004 0.000 0.311 33 F C -1.330 174.733 175.800 0.439 0.000 1.094 33 F CA -0.480 57.848 58.000 0.546 0.000 0.923 33 F CB 1.641 41.001 39.000 0.600 0.000 1.230 33 F HN 0.640 nan 8.300 nan 0.000 0.450 40 K N 1.389 121.712 120.400 -0.128 0.000 2.367 40 K HA 0.029 4.346 4.320 -0.004 0.000 0.194 40 K C -0.400 176.138 176.600 -0.103 0.000 1.027 40 K CA 0.661 56.907 56.287 -0.068 0.000 1.075 40 K CB 0.339 32.850 32.500 0.018 0.000 0.845 40 K HN 0.260 nan 8.250 nan 0.000 0.529 41 D N 1.843 122.107 120.400 -0.228 0.000 2.697 41 D HA -0.173 4.464 4.640 -0.004 0.000 0.235 41 D C -0.772 175.494 176.300 -0.057 0.000 1.167 41 D CA 1.145 55.051 54.000 -0.157 0.000 0.656 41 D CB -0.871 39.958 40.800 0.048 0.000 1.025 41 D HN 0.141 nan 8.370 nan 0.000 0.419 42 K N 0.016 120.270 120.400 -0.244 0.000 2.477 42 K HA 0.536 4.853 4.320 -0.004 0.000 0.255 42 K C -1.164 175.326 176.600 -0.184 0.000 0.952 42 K CA -0.688 55.533 56.287 -0.109 0.000 0.826 42 K CB 1.200 33.571 32.500 -0.216 0.000 1.331 42 K HN -0.012 nan 8.250 nan 0.000 0.437 43 Y N 1.220 121.539 120.300 0.031 0.000 2.387 43 Y HA 0.405 4.952 4.550 -0.005 0.000 0.330 43 Y C -0.764 175.061 175.900 -0.124 0.000 1.133 43 Y CA -0.079 58.110 58.100 0.149 0.000 1.152 43 Y CB 1.234 39.801 38.460 0.179 0.000 1.215 43 Y HN 0.385 nan 8.280 nan 0.000 0.466 44 Y N 3.730 124.229 120.300 0.332 0.000 2.338 44 Y HA 0.526 5.073 4.550 -0.004 0.000 0.333 44 Y C -0.706 175.382 175.900 0.313 0.000 0.968 44 Y CA -1.167 57.107 58.100 0.289 0.000 1.123 44 Y CB 1.664 40.286 38.460 0.269 0.000 1.165 44 Y HN 0.449 nan 8.280 nan 0.000 0.452 45 I N 2.891 123.705 120.570 0.406 0.000 2.533 45 I HA 0.468 4.635 4.170 -0.004 0.000 0.290 45 I C -1.950 174.396 176.117 0.382 0.000 1.056 45 I CA -1.133 60.383 61.300 0.361 0.000 1.057 45 I CB 1.458 39.606 38.000 0.246 0.000 1.240 45 I HN 0.585 nan 8.210 nan 0.000 0.423 46 Y N 7.849 128.336 120.300 0.312 0.000 2.326 46 Y HA 0.436 4.983 4.550 -0.005 0.000 0.337 46 Y C 0.584 176.544 175.900 0.100 0.000 1.023 46 Y CA -0.217 57.999 58.100 0.193 0.000 1.143 46 Y CB 0.543 39.134 38.460 0.218 0.000 1.183 46 Y HN 0.879 nan 8.280 nan 0.000 0.485 47 N N 4.534 122.899 118.700 -0.558 0.000 2.765 47 N HA -0.223 4.514 4.740 -0.004 0.000 0.254 47 N C 0.980 176.392 175.510 -0.164 0.000 1.094 47 N CA 0.949 53.692 53.050 -0.511 0.000 0.680 47 N CB -0.500 37.523 38.487 -0.773 0.000 0.902 47 N HN 1.008 nan 8.380 nan 0.000 0.557 48 E N 1.079 121.238 120.200 -0.068 0.000 2.097 48 E HA -0.226 4.121 4.350 -0.004 0.000 0.196 48 E C 1.457 178.059 176.600 0.004 0.000 1.000 48 E CA 1.280 57.681 56.400 0.002 0.000 0.804 48 E CB 0.122 29.830 29.700 0.014 0.000 0.740 48 E HN 0.577 nan 8.360 nan 0.000 0.454 49 K N 0.222 120.609 120.400 -0.021 0.000 2.062 49 K HA -0.127 4.190 4.320 -0.004 0.000 0.205 49 K C 2.104 178.715 176.600 0.018 0.000 1.051 49 K CA 0.903 57.189 56.287 -0.003 0.000 0.941 49 K CB -0.017 32.474 32.500 -0.014 0.000 0.719 49 K HN 0.061 nan 8.250 nan 0.000 0.440 50 E N 0.650 120.853 120.200 0.004 0.000 2.072 50 E HA -0.120 4.227 4.350 -0.004 0.000 0.190 50 E C 1.843 178.517 176.600 0.123 0.000 0.982 50 E CA 1.186 57.627 56.400 0.068 0.000 0.803 50 E CB -0.096 29.632 29.700 0.047 0.000 0.755 50 E HN 0.359 nan 8.360 nan 0.000 0.453 51 S N 0.576 116.335 115.700 0.098 0.000 2.444 51 S HA -0.201 4.267 4.470 -0.004 0.000 0.244 51 S C 1.733 176.412 174.600 0.130 0.000 1.025 51 S CA 1.212 59.493 58.200 0.136 0.000 0.995 51 S CB -0.304 62.969 63.200 0.121 0.000 0.781 51 S HN 0.195 nan 8.310 nan 0.000 0.496 52 R N 0.570 121.136 120.500 0.109 0.000 2.362 52 R HA 0.254 4.592 4.340 -0.004 0.000 0.227 52 R C -0.032 176.313 176.300 0.075 0.000 0.905 52 R CA -0.031 56.144 56.100 0.125 0.000 1.067 52 R CB 0.277 30.643 30.300 0.110 0.000 1.078 52 R HN 0.348 nan 8.270 nan 0.000 0.516 53 K N 1.966 122.382 120.400 0.027 0.000 2.298 53 K HA 0.161 4.479 4.320 -0.004 0.000 0.280 53 K C -0.027 176.417 176.600 -0.261 0.000 1.032 53 K CA -0.121 56.086 56.287 -0.133 0.000 0.958 53 K CB 1.116 33.508 32.500 -0.180 0.000 0.978 53 K HN -0.034 nan 8.250 nan 0.000 0.472 54 R N 3.053 123.365 120.500 -0.313 0.000 2.234 54 R HA 0.238 4.576 4.340 -0.004 0.000 0.324 54 R C -0.571 175.473 176.300 -0.427 0.000 1.054 54 R CA -0.247 55.715 56.100 -0.231 0.000 0.912 54 R CB 0.311 30.557 30.300 -0.089 0.000 1.030 54 R HN 0.474 nan 8.270 nan 0.000 0.455 55 Y N -0.431 119.913 120.300 0.074 0.000 2.602 55 Y HA 0.196 4.744 4.550 -0.004 0.000 0.342 55 Y C 0.695 176.749 175.900 0.255 0.000 1.029 55 Y CA -0.831 57.343 58.100 0.125 0.000 1.080 55 Y CB 1.668 40.115 38.460 -0.020 0.000 1.284 55 Y HN 0.459 nan 8.280 nan 0.000 0.485 56 S N 3.211 119.174 115.700 0.439 0.000 2.562 56 S HA 0.136 4.603 4.470 -0.004 0.000 0.281 56 S C -1.695 173.196 174.600 0.486 0.000 1.333 56 S CA -1.123 57.290 58.200 0.355 0.000 1.052 56 S CB 0.584 63.943 63.200 0.266 0.000 0.884 56 S HN 0.524 nan 8.310 nan 0.000 0.506 57 P HA 0.042 nan 4.420 nan 0.000 0.245 57 P C 0.026 177.376 177.300 0.084 0.000 1.206 57 P CA 0.179 63.272 63.100 -0.011 0.000 0.781 57 P CB -0.788 30.933 31.700 0.036 0.000 0.994 61 Y N 2.525 122.674 120.300 -0.252 0.000 2.561 61 Y HA 0.403 4.950 4.550 -0.005 0.000 0.291 61 Y C 1.963 177.545 175.900 -0.531 0.000 1.141 61 Y CA 0.596 58.539 58.100 -0.262 0.000 1.303 61 Y CB -0.037 38.256 38.460 -0.278 0.000 1.015 61 Y HN 0.224 nan 8.280 nan 0.000 0.547 62 K N 0.117 120.118 120.400 -0.665 0.000 2.152 62 K HA -0.193 4.124 4.320 -0.004 0.000 0.206 62 K C 1.848 177.910 176.600 -0.896 0.000 1.048 62 K CA 1.810 57.476 56.287 -1.036 0.000 0.933 62 K CB -0.268 31.356 32.500 -1.460 0.000 0.721 62 K HN 0.372 nan 8.250 nan 0.000 0.447 63 I N 0.095 120.187 120.570 -0.798 0.000 2.145 63 I HA -0.346 3.821 4.170 -0.004 0.000 0.244 63 I C 1.878 177.351 176.117 -1.074 0.000 1.075 63 I CA 1.676 62.446 61.300 -0.884 0.000 1.332 63 I CB -0.301 37.032 38.000 -1.112 0.000 1.033 63 I HN 0.155 nan 8.210 nan 0.000 0.410 64 Y N -1.012 118.693 120.300 -0.991 0.000 2.395 64 Y HA -0.114 4.434 4.550 -0.005 0.000 0.293 64 Y C 2.149 177.094 175.900 -1.590 0.000 1.123 64 Y CA 0.420 57.704 58.100 -1.360 0.000 1.227 64 Y CB -0.280 37.337 38.460 -1.405 0.000 1.012 64 Y HN 0.060 nan 8.280 nan 0.000 0.552 65 L N -0.251 120.332 121.223 -1.066 0.000 2.056 65 L HA 0.007 4.345 4.340 -0.004 0.000 0.207 65 L C 1.696 178.389 176.870 -0.294 0.000 1.078 65 L CA 0.867 55.352 54.840 -0.593 0.000 0.749 65 L CB -1.594 40.172 42.059 -0.489 0.000 0.901 65 L HN 0.121 nan 8.230 nan 0.000 0.433 69 G N 1.124 109.979 108.800 0.092 0.000 2.403 69 G HA2 -0.055 3.903 3.960 -0.004 0.000 0.216 69 G HA3 -0.055 3.903 3.960 -0.004 0.000 0.216 69 G C 1.546 176.433 174.900 -0.022 0.000 1.154 69 G CA 0.984 46.087 45.100 0.006 0.000 0.784 69 G HN 0.261 nan 8.290 nan 0.000 0.538 70 L N 0.121 121.322 121.223 -0.036 0.000 2.179 70 L HA 0.059 4.396 4.340 -0.004 0.000 0.208 70 L C 2.387 179.180 176.870 -0.129 0.000 1.096 70 L CA 0.952 55.751 54.840 -0.069 0.000 0.779 70 L CB -0.180 41.836 42.059 -0.071 0.000 0.922 70 L HN 0.148 nan 8.230 nan 0.000 0.443 71 D N 0.555 120.955 120.400 0.001 0.000 2.103 71 D HA -0.142 4.495 4.640 -0.004 0.000 0.199 71 D C 2.157 178.376 176.300 -0.135 0.000 0.978 71 D CA 1.216 55.252 54.000 0.061 0.000 0.829 71 D CB 0.167 41.276 40.800 0.514 0.000 0.981 71 D HN 0.028 nan 8.370 nan 0.000 0.464 72 R N -0.992 119.466 120.500 -0.069 0.000 2.323 72 R HA 0.057 4.394 4.340 -0.004 0.000 0.198 72 R C 0.339 176.683 176.300 0.074 0.000 0.988 72 R CA 0.448 56.509 56.100 -0.065 0.000 1.041 72 R CB -0.143 30.013 30.300 -0.240 0.000 0.926 72 R HN 0.408 nan 8.270 nan 0.000 0.476 73 H N -1.781 117.297 119.070 0.014 0.000 3.641 73 H HA -0.178 4.375 4.556 -0.004 0.000 0.193 73 H C 1.324 176.645 175.328 -0.012 0.000 1.013 73 H CA 1.116 57.169 56.048 0.008 0.000 1.212 73 H CB -1.213 28.555 29.762 0.010 0.000 1.089 73 H HN 0.157 nan 8.280 nan 0.000 0.339 74 I N 1.199 121.797 120.570 0.047 0.000 2.290 74 I HA -0.164 4.004 4.170 -0.004 0.000 0.253 74 I C 1.787 177.891 176.117 -0.022 0.000 1.112 74 I CA 1.775 63.074 61.300 -0.001 0.000 1.377 74 I CB -0.612 37.364 38.000 -0.039 0.000 1.060 74 I HN 0.408 nan 8.210 nan 0.000 0.428 75 I N -0.893 119.666 120.570 -0.019 0.000 3.191 75 I HA 0.518 4.685 4.170 -0.004 0.000 0.313 75 I C -1.293 174.832 176.117 0.014 0.000 1.193 75 I CA -0.690 60.599 61.300 -0.018 0.000 0.968 75 I CB 2.563 40.529 38.000 -0.057 0.000 1.262 75 I HN 0.214 nan 8.210 nan 0.000 0.456 76 N N 0.729 119.445 118.700 0.026 0.000 3.364 76 N HA 0.262 5.000 4.740 -0.004 0.000 0.294 76 N C -0.191 175.338 175.510 0.031 0.000 1.562 76 N CA -0.498 52.575 53.050 0.039 0.000 0.862 76 N CB 0.195 38.726 38.487 0.074 0.000 1.691 76 N HN 0.596 nan 8.380 nan 0.000 0.572 77 D N -0.769 119.651 120.400 0.034 0.000 2.126 77 D HA -0.191 4.446 4.640 -0.004 0.000 0.190 77 D C 0.930 177.246 176.300 0.025 0.000 1.001 77 D CA 1.926 55.941 54.000 0.026 0.000 0.841 77 D CB 0.140 40.957 40.800 0.029 0.000 0.949 77 D HN 0.586 nan 8.370 nan 0.000 0.446 78 E N -1.124 119.094 120.200 0.030 0.000 2.216 78 E HA 0.034 4.381 4.350 -0.004 0.000 0.192 78 E C 0.274 176.893 176.600 0.033 0.000 0.973 78 E CA 0.250 56.667 56.400 0.028 0.000 0.851 78 E CB 0.164 29.881 29.700 0.028 0.000 0.804 78 E HN 0.197 nan 8.360 nan 0.000 0.477 79 N N 1.169 119.891 118.700 0.037 0.000 2.813 79 N HA 0.119 4.857 4.740 -0.004 0.000 0.282 79 N C -0.252 175.284 175.510 0.043 0.000 1.748 79 N CA 0.032 53.107 53.050 0.041 0.000 0.860 79 N CB 1.289 39.797 38.487 0.036 0.000 1.204 79 N HN -0.067 nan 8.380 nan 0.000 0.490 80 S N -0.562 115.171 115.700 0.056 0.000 2.607 80 S HA -0.033 4.434 4.470 -0.004 0.000 0.224 80 S C 1.314 176.009 174.600 0.159 0.000 0.969 80 S CA -0.184 58.074 58.200 0.096 0.000 0.927 80 S CB 0.294 63.550 63.200 0.094 0.000 0.772 80 S HN 0.472 nan 8.310 nan 0.000 0.533 84 W N 3.831 125.016 121.300 -0.191 0.000 2.218 84 W HA 0.476 5.133 4.660 -0.005 0.000 0.326 84 W C 0.760 177.167 176.519 -0.187 0.000 1.276 84 W CA -0.702 56.364 57.345 -0.464 0.000 1.210 84 W CB 0.551 29.809 29.460 -0.336 0.000 1.143 84 W HN 0.851 nan 8.180 nan 0.000 0.563 85 N N 3.430 121.843 118.700 -0.479 0.000 2.313 85 N HA -0.101 4.636 4.740 -0.004 0.000 0.207 85 N C -0.118 174.986 175.510 -0.676 0.000 1.141 85 N CA 0.339 53.154 53.050 -0.391 0.000 0.830 85 N CB -1.050 37.302 38.487 -0.225 0.000 1.008 85 N HN 0.681 nan 8.380 nan 0.000 0.481 86 H N -1.288 116.583 119.070 -1.998 0.000 2.776 86 H HA -0.200 4.354 4.556 -0.004 0.000 0.300 86 H C -0.391 174.277 175.328 -1.099 0.000 1.161 86 H CA 1.278 55.935 56.048 -2.319 0.000 1.147 86 H CB -1.833 27.230 29.762 -1.166 0.000 1.366 86 H HN 0.561 nan 8.280 nan 0.000 0.397 87 K N 1.072 121.116 120.400 -0.593 0.000 2.211 87 K HA 0.222 4.539 4.320 -0.004 0.000 0.275 87 K C -0.419 176.177 176.600 -0.008 0.000 1.024 87 K CA -0.804 55.344 56.287 -0.231 0.000 0.887 87 K CB 0.747 33.054 32.500 -0.322 0.000 1.084 87 K HN 0.341 nan 8.250 nan 0.000 0.463 88 H N 5.452 124.537 119.070 0.026 0.000 3.086 88 H HA 0.066 4.619 4.556 -0.005 0.000 0.265 88 H C -1.093 174.235 175.328 -0.001 0.000 1.092 88 H CA 0.107 56.241 56.048 0.143 0.000 1.487 88 H CB -0.233 29.604 29.762 0.124 0.000 1.514 88 H HN 0.604 nan 8.280 nan 0.000 0.497 89 Y N 6.581 126.901 120.300 0.035 0.000 2.354 89 Y HA 0.157 4.704 4.550 -0.005 0.000 0.322 89 Y C -1.015 174.680 175.900 -0.341 0.000 1.253 89 Y CA -2.294 55.857 58.100 0.085 0.000 1.272 89 Y CB 0.415 39.154 38.460 0.466 0.000 1.255 89 Y HN 0.471 nan 8.280 nan 0.000 0.500 90 P HA -0.209 nan 4.420 nan 0.000 0.215 90 P C -0.235 176.819 177.300 -0.410 0.000 1.157 90 P CA 1.364 64.312 63.100 -0.253 0.000 0.868 90 P CB -0.012 31.398 31.700 -0.484 0.000 0.788 91 F N 0.954 120.643 119.950 -0.435 0.000 2.541 91 F HA 0.047 4.572 4.527 -0.004 0.000 0.378 91 F C 1.544 177.177 175.800 -0.279 0.000 1.068 91 F CA 0.167 57.877 58.000 -0.483 0.000 1.199 91 F CB -0.325 38.042 39.000 -1.054 0.000 1.091 91 F HN -0.192 nan 8.300 nan 0.000 0.555 92 D N 2.275 122.659 120.400 -0.026 0.000 2.348 92 D HA -0.073 4.565 4.640 -0.004 0.000 0.216 92 D C 2.013 178.313 176.300 -0.000 0.000 0.970 92 D CA 0.938 54.915 54.000 -0.040 0.000 0.889 92 D CB 0.114 40.896 40.800 -0.030 0.000 0.912 92 D HN 0.592 nan 8.370 nan 0.000 0.524 93 A N -0.277 122.588 122.820 0.076 0.000 2.016 93 A HA -0.085 4.232 4.320 -0.004 0.000 0.217 93 A C 1.346 179.061 177.584 0.219 0.000 1.162 93 A CA 0.363 52.467 52.037 0.111 0.000 0.662 93 A CB -0.696 18.375 19.000 0.119 0.000 0.812 93 A HN 0.232 nan 8.150 nan 0.000 0.450 94 W N 0.966 122.257 121.300 -0.014 0.000 2.611 94 W HA 0.069 4.727 4.660 -0.003 0.000 0.251 94 W C -0.109 176.389 176.519 -0.034 0.000 1.265 94 W CA 0.078 57.460 57.345 0.062 0.000 1.295 94 W CB -0.484 29.047 29.460 0.118 0.000 1.129 94 W HN 0.253 nan 8.180 nan 0.000 0.630 95 N N 1.776 120.373 118.700 -0.171 0.000 3.228 95 N HA 0.159 4.897 4.740 -0.004 0.000 0.289 95 N C -0.362 174.648 175.510 -0.834 0.000 1.419 95 N CA 0.073 52.491 53.050 -1.054 0.000 1.088 95 N CB 0.009 37.884 38.487 -1.019 0.000 1.357 95 N HN 0.250 nan 8.380 nan 0.000 0.504 96 K N -1.764 118.373 120.400 -0.438 0.000 2.735 96 K HA 0.318 4.635 4.320 -0.004 0.000 0.295 96 K C -0.945 175.753 176.600 0.163 0.000 1.052 96 K CA -0.948 55.287 56.287 -0.087 0.000 0.853 96 K CB 1.047 33.522 32.500 -0.042 0.000 1.535 96 K HN -0.170 nan 8.250 nan 0.000 0.383 97 E N 1.360 121.670 120.200 0.182 0.000 2.437 97 E HA -0.010 4.337 4.350 -0.004 0.000 0.263 97 E C -0.747 175.985 176.600 0.221 0.000 1.030 97 E CA 0.612 57.157 56.400 0.241 0.000 0.934 97 E CB 0.559 30.356 29.700 0.161 0.000 0.943 97 E HN 0.326 nan 8.360 nan 0.000 0.444 98 Q N 1.987 121.950 119.800 0.272 0.000 2.351 98 Q HA 0.387 4.724 4.340 -0.004 0.000 0.273 98 Q C -0.882 175.126 176.000 0.013 0.000 1.077 98 Q CA -0.836 54.990 55.803 0.040 0.000 0.843 98 Q CB 1.831 30.461 28.738 -0.180 0.000 1.367 98 Q HN 0.680 nan 8.270 nan 0.000 0.449 99 D N -0.934 119.369 120.400 -0.162 0.000 2.758 99 D HA 0.205 4.842 4.640 -0.004 0.000 0.279 99 D C 0.555 176.602 176.300 -0.422 0.000 1.111 99 D CA -0.788 53.129 54.000 -0.138 0.000 1.109 99 D CB 0.382 41.148 40.800 -0.055 0.000 1.428 99 D HN 0.303 nan 8.370 nan 0.000 0.586 100 L N 0.537 121.617 121.223 -0.239 0.000 2.005 100 L HA -0.047 4.290 4.340 -0.004 0.000 0.207 100 L C 1.436 178.143 176.870 -0.270 0.000 1.072 100 L CA 1.926 56.595 54.840 -0.285 0.000 0.744 100 L CB -1.416 40.598 42.059 -0.075 0.000 0.895 100 L HN 0.390 nan 8.230 nan 0.000 0.433 101 N N -0.761 117.840 118.700 -0.166 0.000 2.061 101 N HA -0.192 4.546 4.740 -0.004 0.000 0.193 101 N C 1.748 177.158 175.510 -0.167 0.000 1.030 101 N CA 2.102 55.076 53.050 -0.127 0.000 0.856 101 N CB -0.955 37.483 38.487 -0.082 0.000 1.023 101 N HN 0.405 nan 8.380 nan 0.000 0.424 102 T N 1.375 115.802 114.554 -0.213 0.000 2.746 102 T HA 0.007 4.355 4.350 -0.004 0.000 0.267 102 T C 1.138 175.654 174.700 -0.307 0.000 1.039 102 T CA 1.159 63.129 62.100 -0.217 0.000 1.142 102 T CB -0.306 68.443 68.868 -0.199 0.000 0.866 102 T HN 0.421 nan 8.240 nan 0.000 0.444 106 N N 0.792 119.448 118.700 -0.074 0.000 2.214 106 N HA 0.092 4.829 4.740 -0.004 0.000 0.214 106 N C -0.456 175.043 175.510 -0.018 0.000 1.132 106 N CA 0.394 53.426 53.050 -0.030 0.000 0.856 106 N CB 1.375 39.859 38.487 -0.006 0.000 1.020 106 N HN 0.067 nan 8.380 nan 0.000 0.509 107 S N 0.553 116.202 115.700 -0.085 0.000 3.447 107 S HA -0.153 4.314 4.470 -0.004 0.000 0.371 107 S C -0.091 174.346 174.600 -0.271 0.000 0.951 107 S CA -0.089 58.043 58.200 -0.113 0.000 1.269 107 S CB -1.314 61.849 63.200 -0.061 0.000 0.919 107 S HN 0.116 nan 8.310 nan 0.000 0.516 108 V N 4.507 124.080 119.914 -0.568 0.000 2.370 108 V HA 0.168 4.286 4.120 -0.004 0.000 0.257 108 V C 1.546 177.002 176.094 -1.063 0.000 1.064 108 V CA -0.507 60.938 62.300 -1.425 0.000 0.975 108 V CB 1.062 32.084 31.823 -1.335 0.000 1.067 108 V HN 0.560 nan 8.190 nan 0.000 0.485 109 N N 5.079 123.036 118.700 -1.238 0.000 2.104 109 N HA -0.158 4.580 4.740 -0.004 0.000 0.190 109 N C 1.799 177.146 175.510 -0.272 0.000 1.024 109 N CA 1.780 54.551 53.050 -0.465 0.000 0.853 109 N CB -0.118 38.205 38.487 -0.273 0.000 1.008 109 N HN 0.935 nan 8.380 nan 0.000 0.424 110 W N 0.081 121.124 121.300 -0.430 0.000 2.374 110 W HA -0.144 4.513 4.660 -0.005 0.000 0.288 110 W C 1.809 178.283 176.519 -0.074 0.000 1.218 110 W CA 0.213 57.465 57.345 -0.154 0.000 1.245 110 W CB -1.311 28.087 29.460 -0.104 0.000 1.126 110 W HN 0.040 nan 8.180 nan 0.000 0.545 111 Y N 1.158 120.895 120.300 -0.938 0.000 2.200 111 Y HA -0.170 4.377 4.550 -0.004 0.000 0.290 111 Y C 2.268 177.795 175.900 -0.622 0.000 1.137 111 Y CA 2.113 59.657 58.100 -0.927 0.000 1.163 111 Y CB -1.083 36.468 38.460 -1.515 0.000 0.988 111 Y HN -0.202 nan 8.280 nan 0.000 0.518 112 F N 0.521 120.414 119.950 -0.097 0.000 2.259 112 F HA -0.072 4.452 4.527 -0.005 0.000 0.298 112 F C 2.278 178.062 175.800 -0.027 0.000 1.088 112 F CA 1.488 59.429 58.000 -0.097 0.000 1.358 112 F CB -0.498 38.418 39.000 -0.140 0.000 1.040 112 F HN 0.065 nan 8.300 nan 0.000 0.505 113 E N 0.036 120.386 120.200 0.250 0.000 2.150 113 E HA -0.140 4.207 4.350 -0.004 0.000 0.193 113 E C 2.220 178.931 176.600 0.184 0.000 0.985 113 E CA 0.588 57.182 56.400 0.324 0.000 0.814 113 E CB -0.088 29.800 29.700 0.314 0.000 0.752 113 E HN 0.386 nan 8.360 nan 0.000 0.466 114 R N 0.311 120.868 120.500 0.094 0.000 2.148 114 R HA -0.024 4.313 4.340 -0.004 0.000 0.223 114 R C 2.293 178.570 176.300 -0.038 0.000 1.088 114 R CA 0.648 56.773 56.100 0.042 0.000 0.985 114 R CB -0.222 30.109 30.300 0.052 0.000 0.880 114 R HN 0.241 nan 8.270 nan 0.000 0.451 115 I N 0.317 120.813 120.570 -0.122 0.000 2.202 115 I HA -0.252 3.915 4.170 -0.004 0.000 0.242 115 I C 2.576 178.701 176.117 0.012 0.000 1.091 115 I CA 1.135 62.371 61.300 -0.107 0.000 1.368 115 I CB -0.290 37.614 38.000 -0.161 0.000 1.058 115 I HN 0.086 nan 8.210 nan 0.000 0.410 116 S N 0.367 116.104 115.700 0.062 0.000 2.399 116 S HA -0.228 4.240 4.470 -0.004 0.000 0.231 116 S C 1.649 176.338 174.600 0.148 0.000 1.022 116 S CA 1.646 59.928 58.200 0.137 0.000 0.983 116 S CB -0.332 63.000 63.200 0.220 0.000 0.803 116 S HN 0.364 nan 8.310 nan 0.000 0.480 117 D N 1.242 121.715 120.400 0.122 0.000 2.149 117 D HA -0.085 4.552 4.640 -0.004 0.000 0.198 117 D C 1.681 178.045 176.300 0.106 0.000 0.990 117 D CA 1.058 55.124 54.000 0.110 0.000 0.839 117 D CB -0.210 40.645 40.800 0.092 0.000 0.948 117 D HN 0.596 nan 8.370 nan 0.000 0.460 118 Q N -0.401 119.447 119.800 0.080 0.000 2.282 118 Q HA 0.217 4.555 4.340 -0.004 0.000 0.205 118 Q C -0.117 175.921 176.000 0.063 0.000 0.915 118 Q CA 0.127 55.965 55.803 0.058 0.000 0.949 118 Q CB 0.836 29.586 28.738 0.019 0.000 1.035 118 Q HN 0.292 nan 8.270 nan 0.000 0.484 119 I N 1.827 122.478 120.570 0.135 0.000 2.439 119 I HA 0.294 4.462 4.170 -0.004 0.000 0.283 119 I C -2.454 173.838 176.117 0.290 0.000 1.023 119 I CA -2.539 58.853 61.300 0.152 0.000 1.100 119 I CB 1.862 39.981 38.000 0.198 0.000 1.238 119 I HN -0.179 nan 8.210 nan 0.000 0.445 120 P HA 0.061 nan 4.420 nan 0.000 0.268 120 P C 0.644 177.930 177.300 -0.023 0.000 1.204 120 P CA -0.327 62.842 63.100 0.115 0.000 0.768 120 P CB 0.851 32.586 31.700 0.058 0.000 0.842 121 K N 3.876 124.059 120.400 -0.361 0.000 2.189 121 K HA -0.257 4.060 4.320 -0.004 0.000 0.207 121 K C 1.390 177.777 176.600 -0.354 0.000 1.046 121 K CA 2.005 57.809 56.287 -0.806 0.000 0.928 121 K CB -0.152 31.867 32.500 -0.802 0.000 0.720 121 K HN 0.554 nan 8.250 nan 0.000 0.458 122 N N -0.917 117.677 118.700 -0.176 0.000 2.300 122 N HA -0.204 4.533 4.740 -0.004 0.000 0.179 122 N C 1.997 177.464 175.510 -0.072 0.000 1.016 122 N CA 0.868 53.850 53.050 -0.114 0.000 0.876 122 N CB -0.506 37.935 38.487 -0.076 0.000 0.979 122 N HN 0.262 nan 8.380 nan 0.000 0.432 123 Y N 2.605 122.829 120.300 -0.127 0.000 2.145 123 Y HA -0.128 4.419 4.550 -0.005 0.000 0.286 123 Y C 2.463 178.242 175.900 -0.201 0.000 1.145 123 Y CA 1.870 59.890 58.100 -0.134 0.000 1.148 123 Y CB -0.575 37.833 38.460 -0.088 0.000 0.981 123 Y HN -0.031 nan 8.280 nan 0.000 0.507 124 T N 0.768 115.320 114.554 -0.003 0.000 2.708 124 T HA -0.180 4.167 4.350 -0.004 0.000 0.266 124 T C 2.115 176.704 174.700 -0.184 0.000 1.037 124 T CA 1.534 63.568 62.100 -0.110 0.000 1.146 124 T CB -0.812 68.150 68.868 0.156 0.000 0.865 124 T HN 0.498 nan 8.240 nan 0.000 0.435 125 A N 1.255 123.967 122.820 -0.179 0.000 1.902 125 A HA -0.135 4.182 4.320 -0.004 0.000 0.217 125 A C 2.560 180.052 177.584 -0.153 0.000 1.181 125 A CA 2.129 54.074 52.037 -0.154 0.000 0.623 125 A CB -1.315 17.590 19.000 -0.158 0.000 0.818 125 A HN 0.465 nan 8.150 nan 0.000 0.443 126 T N -0.191 114.241 114.554 -0.203 0.000 2.720 126 T HA -0.164 4.183 4.350 -0.004 0.000 0.268 126 T C 2.134 176.686 174.700 -0.246 0.000 1.037 126 T CA 1.654 63.620 62.100 -0.223 0.000 1.144 126 T CB -0.241 68.463 68.868 -0.272 0.000 0.864 126 T HN 0.411 nan 8.240 nan 0.000 0.444 127 Q N 0.341 119.922 119.800 -0.365 0.000 2.079 127 Q HA 0.071 4.408 4.340 -0.004 0.000 0.200 127 Q C 2.344 178.320 176.000 -0.039 0.000 0.974 127 Q CA 0.987 56.622 55.803 -0.280 0.000 0.840 127 Q CB -0.649 27.730 28.738 -0.598 0.000 0.898 127 Q HN 0.374 nan 8.270 nan 0.000 0.430 128 L N 0.718 121.918 121.223 -0.038 0.000 2.201 128 L HA -0.104 4.233 4.340 -0.004 0.000 0.212 128 L C 2.231 179.136 176.870 0.059 0.000 1.105 128 L CA 1.504 56.380 54.840 0.060 0.000 0.775 128 L CB -0.438 41.650 42.059 0.049 0.000 0.913 128 L HN 0.129 nan 8.230 nan 0.000 0.440 129 K N -0.835 119.564 120.400 -0.001 0.000 2.021 129 K HA -0.134 4.183 4.320 -0.004 0.000 0.205 129 K C 2.052 178.652 176.600 0.001 0.000 1.047 129 K CA 0.988 57.272 56.287 -0.005 0.000 0.943 129 K CB 0.040 32.516 32.500 -0.040 0.000 0.725 129 K HN 0.317 nan 8.250 nan 0.000 0.439 130 Q N 0.465 120.254 119.800 -0.018 0.000 2.112 130 Q HA -0.181 4.156 4.340 -0.004 0.000 0.206 130 Q C 2.074 178.102 176.000 0.048 0.000 0.987 130 Q CA 1.616 57.418 55.803 -0.001 0.000 0.858 130 Q CB -0.114 28.614 28.738 -0.017 0.000 0.905 130 Q HN 0.328 nan 8.270 nan 0.000 0.420 131 L N 0.218 121.496 121.223 0.092 0.000 2.395 131 L HA -0.022 4.315 4.340 -0.004 0.000 0.218 131 L C -0.023 176.897 176.870 0.083 0.000 1.130 131 L CA -0.043 54.874 54.840 0.128 0.000 0.826 131 L CB -0.107 42.072 42.059 0.201 0.000 0.941 131 L HN 0.299 nan 8.230 nan 0.000 0.451 132 N N -0.582 118.160 118.700 0.070 0.000 2.756 132 N HA -0.281 4.456 4.740 -0.004 0.000 0.248 132 N C -0.393 175.132 175.510 0.026 0.000 1.062 132 N CA 0.628 53.706 53.050 0.047 0.000 0.696 132 N CB -1.739 36.765 38.487 0.027 0.000 0.946 132 N HN 0.343 nan 8.380 nan 0.000 0.548 133 Y N 1.400 121.669 120.300 -0.051 0.000 2.616 133 Y HA 0.336 4.883 4.550 -0.005 0.000 0.350 133 Y C 1.593 177.461 175.900 -0.054 0.000 1.119 133 Y CA 1.026 59.069 58.100 -0.095 0.000 1.467 133 Y CB -0.306 38.087 38.460 -0.112 0.000 1.287 133 Y HN 0.492 nan 8.280 nan 0.000 0.504 134 G N 4.379 113.051 108.800 -0.214 0.000 2.582 134 G HA2 -0.485 3.472 3.960 -0.004 0.000 0.300 134 G HA3 -0.485 3.472 3.960 -0.004 0.000 0.300 134 G C 1.130 176.058 174.900 0.046 0.000 1.300 134 G CA 0.611 45.647 45.100 -0.106 0.000 0.959 134 G HN 0.800 nan 8.290 nan 0.000 0.548 135 N N 0.369 119.110 118.700 0.069 0.000 2.213 135 N HA -0.342 4.396 4.740 -0.004 0.000 0.173 135 N C 1.156 176.728 175.510 0.103 0.000 0.793 135 N CA 2.535 55.642 53.050 0.096 0.000 0.896 135 N CB -0.301 38.250 38.487 0.108 0.000 1.007 135 N HN 0.796 nan 8.380 nan 0.000 0.988 136 K N -1.104 119.383 120.400 0.145 0.000 3.130 136 K HA -0.231 4.086 4.320 -0.004 0.000 0.282 136 K C -0.607 176.035 176.600 0.069 0.000 1.145 136 K CA 0.515 56.872 56.287 0.117 0.000 0.831 136 K CB -2.165 30.380 32.500 0.075 0.000 1.226 136 K HN 0.530 nan 8.250 nan 0.000 0.478 137 N N 1.404 120.156 118.700 0.086 0.000 2.500 137 N HA 0.271 5.008 4.740 -0.004 0.000 0.236 137 N C -0.152 175.392 175.510 0.058 0.000 1.022 137 N CA -0.437 52.648 53.050 0.059 0.000 0.935 137 N CB 0.523 39.050 38.487 0.067 0.000 1.147 137 N HN 0.115 nan 8.380 nan 0.000 0.512 138 L N 1.759 122.978 121.223 -0.007 0.000 2.475 138 L HA 0.441 4.779 4.340 -0.004 0.000 0.253 138 L C 1.528 178.428 176.870 0.050 0.000 1.198 138 L CA -0.556 54.254 54.840 -0.049 0.000 0.814 138 L CB 0.780 42.738 42.059 -0.169 0.000 1.134 138 L HN 0.545 nan 8.230 nan 0.000 0.478 139 G N -0.999 107.875 108.800 0.124 0.000 3.441 139 G HA2 0.032 3.990 3.960 -0.004 0.000 0.195 139 G HA3 0.032 3.990 3.960 -0.004 0.000 0.195 139 G C 0.643 175.617 174.900 0.124 0.000 1.633 139 G CA 0.007 45.181 45.100 0.124 0.000 0.895 139 G HN 0.499 nan 8.290 nan 0.000 0.654 140 S N -1.006 114.775 115.700 0.136 0.000 2.603 140 S HA 0.101 4.568 4.470 -0.004 0.000 0.220 140 S C 0.398 175.144 174.600 0.243 0.000 0.967 140 S CA 0.210 58.495 58.200 0.142 0.000 0.920 140 S CB -0.722 62.540 63.200 0.102 0.000 0.773 140 S HN 0.557 nan 8.310 nan 0.000 0.529 141 Y N -0.069 120.287 120.300 0.093 0.000 3.457 141 Y HA -0.283 4.264 4.550 -0.004 0.000 0.215 141 Y C 0.672 176.732 175.900 0.267 0.000 1.435 141 Y CA 0.373 58.558 58.100 0.142 0.000 1.569 141 Y CB -1.238 37.248 38.460 0.042 0.000 1.518 141 Y HN 0.151 nan 8.280 nan 0.000 0.580 142 K N -0.361 120.114 120.400 0.126 0.000 4.259 142 K HA 0.400 4.717 4.320 -0.004 0.000 0.182 142 K C 0.509 177.054 176.600 -0.091 0.000 1.151 142 K CA 0.400 56.697 56.287 0.016 0.000 1.809 142 K CB 0.010 32.515 32.500 0.008 0.000 2.506 142 K HN 0.065 nan 8.250 nan 0.000 0.516 143 S N 2.441 117.948 115.700 -0.323 0.000 3.334 143 S HA 0.107 4.575 4.470 -0.004 0.000 0.188 143 S C 0.753 174.861 174.600 -0.819 0.000 1.404 143 S CA -0.460 57.141 58.200 -0.997 0.000 1.040 143 S CB -0.649 62.036 63.200 -0.858 0.000 1.352 143 S HN 0.375 nan 8.310 nan 0.000 0.501 144 Y N -0.070 120.031 120.300 -0.331 0.000 2.497 144 Y HA 0.161 4.709 4.550 -0.004 0.000 0.292 144 Y C 0.685 176.552 175.900 -0.054 0.000 1.137 144 Y CA -1.048 57.003 58.100 -0.081 0.000 1.285 144 Y CB -0.785 37.730 38.460 0.091 0.000 0.991 144 Y HN 0.647 nan 8.280 nan 0.000 0.556 148 D N -0.769 119.664 120.400 0.056 0.000 3.948 148 D HA 0.156 4.793 4.640 -0.004 0.000 0.338 148 D C 1.249 177.600 176.300 0.084 0.000 1.541 148 D CA 0.633 54.664 54.000 0.051 0.000 0.973 148 D CB 0.305 41.112 40.800 0.012 0.000 1.449 148 D HN 0.044 nan 8.370 nan 0.000 0.624 149 S N -0.097 115.663 115.700 0.099 0.000 2.368 149 S HA -0.052 4.415 4.470 -0.004 0.000 0.224 149 S C 1.153 175.825 174.600 0.121 0.000 1.029 149 S CA 0.476 58.736 58.200 0.101 0.000 0.988 149 S CB -0.157 63.105 63.200 0.103 0.000 0.838 149 S HN 0.339 nan 8.310 nan 0.000 0.462 150 L N 2.396 123.719 121.223 0.167 0.000 2.410 150 L HA 0.468 4.806 4.340 -0.004 0.000 0.273 150 L C -0.255 176.723 176.870 0.180 0.000 1.152 150 L CA 0.612 55.566 54.840 0.191 0.000 0.855 150 L CB 0.288 42.495 42.059 0.246 0.000 1.129 150 L HN 0.226 nan 8.230 nan 0.000 0.463 151 K N 5.456 125.958 120.400 0.171 0.000 2.527 151 K HA 0.592 4.909 4.320 -0.004 0.000 0.260 151 K C -1.648 174.989 176.600 0.063 0.000 0.937 151 K CA -0.694 55.675 56.287 0.137 0.000 0.826 151 K CB 2.425 34.977 32.500 0.087 0.000 1.359 151 K HN 0.616 nan 8.250 nan 0.000 0.434 152 I N 1.133 121.722 120.570 0.032 0.000 2.802 152 I HA 0.289 4.456 4.170 -0.004 0.000 0.298 152 I C -0.575 175.555 176.117 0.021 0.000 1.176 152 I CA -0.438 60.782 61.300 -0.134 0.000 1.025 152 I CB 2.277 39.993 38.000 -0.473 0.000 1.243 152 I HN 0.810 nan 8.210 nan 0.000 0.424 153 S N 4.418 120.090 115.700 -0.046 0.000 2.632 153 S HA 0.213 4.680 4.470 -0.004 0.000 0.271 153 S C 0.762 175.447 174.600 0.141 0.000 1.260 153 S CA -0.305 57.932 58.200 0.062 0.000 1.010 153 S CB 1.356 64.564 63.200 0.012 0.000 0.965 153 S HN 0.855 nan 8.310 nan 0.000 0.534 154 N N -0.092 118.773 118.700 0.276 0.000 2.120 154 N HA -0.142 4.595 4.740 -0.004 0.000 0.188 154 N C 1.687 177.294 175.510 0.161 0.000 1.024 154 N CA 1.133 54.406 53.050 0.370 0.000 0.852 154 N CB -0.271 38.433 38.487 0.361 0.000 1.003 154 N HN 0.620 nan 8.380 nan 0.000 0.424 155 L N 1.973 123.239 121.223 0.071 0.000 2.017 155 L HA -0.119 4.218 4.340 -0.004 0.000 0.208 155 L C 1.945 178.719 176.870 -0.159 0.000 1.073 155 L CA 1.731 56.566 54.840 -0.008 0.000 0.745 155 L CB -0.722 41.340 42.059 0.006 0.000 0.894 155 L HN 0.155 nan 8.230 nan 0.000 0.432 156 E N -1.102 118.887 120.200 -0.352 0.000 2.058 156 E HA -0.253 4.095 4.350 -0.004 0.000 0.194 156 E C 2.159 178.591 176.600 -0.280 0.000 0.997 156 E CA 1.304 57.420 56.400 -0.473 0.000 0.801 156 E CB -0.135 29.207 29.700 -0.598 0.000 0.746 156 E HN 0.560 nan 8.360 nan 0.000 0.450 157 Q N 0.149 119.821 119.800 -0.213 0.000 2.133 157 Q HA -0.196 4.141 4.340 -0.004 0.000 0.208 157 Q C 2.417 178.414 176.000 -0.006 0.000 0.991 157 Q CA 1.493 57.201 55.803 -0.158 0.000 0.867 157 Q CB -0.296 28.340 28.738 -0.170 0.000 0.911 157 Q HN 0.260 nan 8.270 nan 0.000 0.417 158 V N 0.809 120.747 119.914 0.040 0.000 2.323 158 V HA -0.221 3.896 4.120 -0.004 0.000 0.244 158 V C 2.316 178.437 176.094 0.044 0.000 1.041 158 V CA 1.395 63.770 62.300 0.125 0.000 1.025 158 V CB -0.505 31.449 31.823 0.220 0.000 0.656 158 V HN 0.248 nan 8.190 nan 0.000 0.451 159 I N -0.221 120.341 120.570 -0.012 0.000 2.202 159 I HA -0.183 3.984 4.170 -0.004 0.000 0.242 159 I C 2.421 178.473 176.117 -0.109 0.000 1.091 159 I CA 1.186 62.437 61.300 -0.082 0.000 1.368 159 I CB -0.475 37.448 38.000 -0.128 0.000 1.058 159 I HN 0.118 nan 8.210 nan 0.000 0.410 160 V N 0.690 120.559 119.914 -0.076 0.000 2.332 160 V HA -0.332 3.785 4.120 -0.004 0.000 0.248 160 V C 2.247 178.434 176.094 0.156 0.000 1.055 160 V CA 2.127 64.428 62.300 0.003 0.000 1.038 160 V CB -0.661 31.127 31.823 -0.059 0.000 0.651 160 V HN 0.400 nan 8.190 nan 0.000 0.450 161 F N 0.826 120.765 119.950 -0.019 0.000 2.146 161 F HA -0.170 4.354 4.527 -0.004 0.000 0.298 161 F C 2.628 178.261 175.800 -0.278 0.000 1.096 161 F CA 1.861 59.842 58.000 -0.032 0.000 1.275 161 F CB -0.036 38.963 39.000 -0.002 0.000 1.008 161 F HN 0.021 nan 8.300 nan 0.000 0.480 162 K N 0.927 120.989 120.400 -0.562 0.000 2.057 162 K HA -0.158 4.159 4.320 -0.004 0.000 0.207 162 K C 0.504 176.751 176.600 -0.589 0.000 1.049 162 K CA 0.881 56.468 56.287 -1.166 0.000 0.931 162 K CB -0.404 31.427 32.500 -1.115 0.000 0.714 162 K HN 0.229 nan 8.250 nan 0.000 0.440 167 Q N 2.169 121.929 119.800 -0.067 0.000 2.315 167 Q HA 0.073 4.411 4.340 -0.004 0.000 0.289 167 Q C 0.463 176.455 176.000 -0.013 0.000 1.044 167 Q CA 0.371 56.156 55.803 -0.031 0.000 0.920 167 Q CB -0.080 28.648 28.738 -0.016 0.000 1.214 167 Q HN 0.076 nan 8.270 nan 0.000 0.392 168 N N 3.685 122.380 118.700 -0.010 0.000 2.498 168 N HA -0.060 4.678 4.740 -0.004 0.000 0.277 168 N C -0.588 174.924 175.510 0.004 0.000 1.208 168 N CA 0.141 53.189 53.050 -0.003 0.000 1.029 168 N CB -0.107 38.378 38.487 -0.005 0.000 1.403 168 N HN 0.586 nan 8.380 nan 0.000 0.500 169 N N 1.119 119.825 118.700 0.011 0.000 2.966 169 N HA 0.048 4.785 4.740 -0.004 0.000 0.314 169 N C 0.884 176.391 175.510 -0.006 0.000 1.397 169 N CA -0.377 52.682 53.050 0.014 0.000 0.776 169 N CB 0.371 38.880 38.487 0.038 0.000 1.576 169 N HN 0.376 nan 8.380 nan 0.000 0.592 170 H N -0.422 118.549 119.070 -0.165 0.000 2.548 170 H HA 0.172 4.725 4.556 -0.004 0.000 0.268 170 H C -0.433 174.757 175.328 -0.230 0.000 0.975 170 H CA -0.120 55.794 56.048 -0.224 0.000 1.195 170 H CB -0.215 29.370 29.762 -0.294 0.000 1.397 170 H HN 0.325 nan 8.280 nan 0.000 0.572 171 F N 3.041 122.727 119.950 -0.441 0.000 2.484 171 F HA 0.074 4.599 4.527 -0.004 0.000 0.360 171 F C 1.178 176.892 175.800 -0.143 0.000 1.101 171 F CA -0.457 57.350 58.000 -0.321 0.000 1.251 171 F CB 0.859 39.719 39.000 -0.234 0.000 1.132 171 F HN 0.101 nan 8.300 nan 0.000 0.570 172 S N 2.242 117.995 115.700 0.088 0.000 2.584 172 S HA 0.181 4.648 4.470 -0.004 0.000 0.273 172 S C 1.016 175.634 174.600 0.030 0.000 1.311 172 S CA -0.988 57.239 58.200 0.046 0.000 1.034 172 S CB 1.591 64.815 63.200 0.041 0.000 0.939 172 S HN 0.642 nan 8.310 nan 0.000 0.513 173 K N 1.592 122.001 120.400 0.014 0.000 2.173 173 K HA -0.122 4.195 4.320 -0.004 0.000 0.207 173 K C 1.959 178.555 176.600 -0.007 0.000 1.046 173 K CA 1.524 57.809 56.287 -0.003 0.000 0.929 173 K CB -0.252 32.246 32.500 -0.004 0.000 0.720 173 K HN 0.683 nan 8.250 nan 0.000 0.453 174 K N -0.499 119.903 120.400 0.003 0.000 2.057 174 K HA -0.027 4.290 4.320 -0.004 0.000 0.206 174 K C 1.881 178.475 176.600 -0.010 0.000 1.050 174 K CA 1.332 57.620 56.287 0.002 0.000 0.935 174 K CB -0.128 32.381 32.500 0.014 0.000 0.715 174 K HN 0.162 nan 8.250 nan 0.000 0.439 175 A N 1.548 124.360 122.820 -0.014 0.000 1.930 175 A HA -0.129 4.189 4.320 -0.004 0.000 0.217 175 A C 1.970 179.509 177.584 -0.074 0.000 1.175 175 A CA 1.306 53.318 52.037 -0.042 0.000 0.627 175 A CB -0.248 18.726 19.000 -0.043 0.000 0.815 175 A HN 0.292 nan 8.150 nan 0.000 0.443 176 K N -0.041 120.318 120.400 -0.069 0.000 2.063 176 K HA -0.130 4.187 4.320 -0.004 0.000 0.208 176 K C 1.626 178.184 176.600 -0.070 0.000 1.048 176 K CA 1.481 57.713 56.287 -0.092 0.000 0.928 176 K CB -0.236 32.213 32.500 -0.085 0.000 0.713 176 K HN 0.502 nan 8.250 nan 0.000 0.442 177 N N 0.783 119.458 118.700 -0.042 0.000 2.300 177 N HA -0.104 4.634 4.740 -0.004 0.000 0.179 177 N C 1.794 177.302 175.510 -0.004 0.000 1.016 177 N CA 0.836 53.874 53.050 -0.020 0.000 0.876 177 N CB 0.119 38.601 38.487 -0.008 0.000 0.979 177 N HN 0.324 nan 8.380 nan 0.000 0.432 178 Q N 0.691 120.482 119.800 -0.015 0.000 2.119 178 Q HA -0.093 4.245 4.340 -0.004 0.000 0.201 178 Q C 2.124 178.115 176.000 -0.015 0.000 0.972 178 Q CA 0.759 56.555 55.803 -0.011 0.000 0.847 178 Q CB -0.070 28.657 28.738 -0.017 0.000 0.903 178 Q HN 0.192 nan 8.270 nan 0.000 0.433 179 L N 0.493 121.691 121.223 -0.041 0.000 1.970 179 L HA -0.217 4.120 4.340 -0.004 0.000 0.212 179 L C 2.237 179.114 176.870 0.013 0.000 1.071 179 L CA 1.913 56.723 54.840 -0.050 0.000 0.751 179 L CB -0.900 41.096 42.059 -0.106 0.000 0.889 179 L HN 0.016 nan 8.230 nan 0.000 0.432 180 S N -0.678 115.040 115.700 0.031 0.000 2.381 180 S HA -0.261 4.207 4.470 -0.004 0.000 0.230 180 S C 1.995 176.725 174.600 0.217 0.000 1.052 180 S CA 1.748 60.001 58.200 0.087 0.000 1.068 180 S CB -0.484 62.718 63.200 0.004 0.000 0.918 180 S HN 0.669 nan 8.310 nan 0.000 0.448 181 S N 1.197 116.979 115.700 0.137 0.000 2.370 181 S HA -0.131 4.336 4.470 -0.004 0.000 0.226 181 S C 2.243 176.885 174.600 0.070 0.000 1.033 181 S CA 1.379 59.649 58.200 0.116 0.000 1.011 181 S CB -0.541 62.691 63.200 0.054 0.000 0.852 181 S HN 0.791 nan 8.310 nan 0.000 0.457 182 S N 1.292 117.014 115.700 0.037 0.000 2.442 182 S HA 0.046 4.513 4.470 -0.004 0.000 0.236 182 S C 1.477 176.080 174.600 0.006 0.000 1.007 182 S CA 0.762 58.959 58.200 -0.003 0.000 0.965 182 S CB -0.409 62.773 63.200 -0.029 0.000 0.773 182 S HN 0.477 nan 8.310 nan 0.000 0.504 183 L N 0.366 121.631 121.223 0.070 0.000 2.616 183 L HA 0.445 4.783 4.340 -0.004 0.000 0.229 183 L C 0.492 177.413 176.870 0.085 0.000 1.110 183 L CA -0.441 54.445 54.840 0.078 0.000 0.884 183 L CB 0.013 42.134 42.059 0.104 0.000 1.115 183 L HN 0.279 nan 8.230 nan 0.000 0.481 184 L N 0.416 121.658 121.223 0.030 0.000 2.490 184 L HA -0.003 4.335 4.340 -0.004 0.000 0.274 184 L C 0.628 177.389 176.870 -0.181 0.000 1.201 184 L CA 1.179 55.830 54.840 -0.314 0.000 0.869 184 L CB 0.531 42.369 42.059 -0.367 0.000 1.123 184 L HN 0.019 nan 8.230 nan 0.000 0.484 185 I N 1.898 122.347 120.570 -0.201 0.000 3.990 185 I HA 0.140 4.307 4.170 -0.004 0.000 0.275 185 I C 0.195 176.249 176.117 -0.105 0.000 1.157 185 I CA -0.114 61.141 61.300 -0.075 0.000 1.338 185 I CB 0.281 38.318 38.000 0.061 0.000 1.588 185 I HN 0.505 nan 8.210 nan 0.000 0.441 186 K N 2.009 122.325 120.400 -0.141 0.000 2.426 186 K HA 0.563 4.880 4.320 -0.004 0.000 0.251 186 K C -0.965 175.456 176.600 -0.298 0.000 0.941 186 K CA -0.663 55.517 56.287 -0.177 0.000 0.808 186 K CB 3.308 35.744 32.500 -0.108 0.000 1.265 186 K HN -0.109 nan 8.250 nan 0.000 0.432 187 K N 2.094 122.303 120.400 -0.318 0.000 2.535 187 K HA 0.227 4.545 4.320 -0.004 0.000 0.251 187 K C -1.382 175.011 176.600 -0.345 0.000 0.942 187 K CA -0.419 55.653 56.287 -0.358 0.000 0.798 187 K CB 1.267 33.621 32.500 -0.244 0.000 1.267 187 K HN 0.842 nan 8.250 nan 0.000 0.434 188 N N 0.876 119.324 118.700 -0.420 0.000 3.439 188 N HA 0.178 4.915 4.740 -0.004 0.000 0.343 188 N C 0.534 175.941 175.510 -0.172 0.000 1.597 188 N CA -0.583 52.310 53.050 -0.261 0.000 0.733 188 N CB 0.269 38.599 38.487 -0.262 0.000 1.973 188 N HN 0.504 nan 8.380 nan 0.000 0.646 189 E N 0.672 120.816 120.200 -0.093 0.000 2.077 189 E HA -0.218 4.130 4.350 -0.004 0.000 0.193 189 E C 0.855 177.457 176.600 0.004 0.000 0.989 189 E CA 1.524 57.902 56.400 -0.036 0.000 0.800 189 E CB -0.439 29.251 29.700 -0.017 0.000 0.746 189 E HN 0.709 nan 8.360 nan 0.000 0.452 190 K N 0.191 120.616 120.400 0.043 0.000 2.076 190 K HA -0.023 4.294 4.320 -0.004 0.000 0.204 190 K C 0.840 177.575 176.600 0.225 0.000 1.051 190 K CA 1.208 57.578 56.287 0.139 0.000 0.949 190 K CB -0.271 32.353 32.500 0.206 0.000 0.726 190 K HN 0.279 nan 8.250 nan 0.000 0.443 191 Y N -0.268 120.040 120.300 0.015 0.000 2.615 191 Y HA 0.553 5.100 4.550 -0.005 0.000 0.341 191 Y C -1.582 174.320 175.900 0.004 0.000 1.089 191 Y CA -1.595 56.524 58.100 0.033 0.000 1.049 191 Y CB 1.355 39.840 38.460 0.042 0.000 1.296 191 Y HN -0.176 nan 8.280 nan 0.000 0.470 192 E N 1.903 122.181 120.200 0.130 0.000 2.199 192 E HA 0.497 4.844 4.350 -0.004 0.000 0.265 192 E C -1.945 174.697 176.600 0.070 0.000 0.882 192 E CA -0.986 55.377 56.400 -0.062 0.000 0.759 192 E CB 2.845 32.535 29.700 -0.016 0.000 1.148 192 E HN 0.634 nan 8.360 nan 0.000 0.412 193 L N 3.967 125.148 121.223 -0.069 0.000 2.313 193 L HA 0.440 4.777 4.340 -0.004 0.000 0.283 193 L C -1.789 174.976 176.870 -0.175 0.000 1.013 193 L CA -0.335 54.557 54.840 0.087 0.000 0.816 193 L CB 0.451 42.670 42.059 0.267 0.000 1.236 193 L HN 0.459 nan 8.230 nan 0.000 0.419 194 Y N 3.752 123.955 120.300 -0.162 0.000 2.446 194 Y HA 0.885 5.432 4.550 -0.004 0.000 0.345 194 Y C 0.688 176.451 175.900 -0.228 0.000 0.984 194 Y CA -0.486 57.424 58.100 -0.315 0.000 1.058 194 Y CB 2.371 40.322 38.460 -0.849 0.000 1.220 194 Y HN 0.765 nan 8.280 nan 0.000 0.455 195 G N 1.666 110.468 108.800 0.003 0.000 2.349 195 G HA2 0.463 4.420 3.960 -0.004 0.000 0.294 195 G HA3 0.463 4.420 3.960 -0.004 0.000 0.294 195 G C -2.410 172.380 174.900 -0.182 0.000 1.380 195 G CA -1.077 43.854 45.100 -0.282 0.000 0.811 195 G HN 0.405 nan 8.290 nan 0.000 0.519 196 K N 0.381 120.561 120.400 -0.366 0.000 2.482 196 K HA 0.701 5.018 4.320 -0.004 0.000 0.251 196 K C 0.251 176.864 176.600 0.021 0.000 0.936 196 K CA -0.231 55.971 56.287 -0.142 0.000 0.791 196 K CB 1.471 33.806 32.500 -0.275 0.000 1.213 196 K HN 0.917 nan 8.250 nan 0.000 0.428 197 T N 0.083 114.778 114.554 0.234 0.000 2.904 197 T HA 0.713 5.060 4.350 -0.004 0.000 0.290 197 T C 0.430 175.235 174.700 0.175 0.000 1.018 197 T CA -0.632 61.654 62.100 0.309 0.000 1.075 197 T CB 1.406 70.410 68.868 0.227 0.000 0.986 197 T HN 0.582 nan 8.240 nan 0.000 0.523 198 G N 0.441 109.400 108.800 0.265 0.000 2.662 198 G HA2 0.581 4.539 3.960 -0.004 0.000 0.302 198 G HA3 0.581 4.539 3.960 -0.004 0.000 0.302 198 G C -1.094 173.954 174.900 0.246 0.000 1.389 198 G CA -0.801 44.463 45.100 0.274 0.000 0.998 198 G HN 0.812 nan 8.290 nan 0.000 0.502 199 T N 0.846 115.486 114.554 0.143 0.000 2.949 199 T HA 0.614 4.961 4.350 -0.004 0.000 0.300 199 T C 0.308 175.018 174.700 0.016 0.000 0.988 199 T CA -0.368 61.734 62.100 0.005 0.000 0.993 199 T CB 1.611 70.384 68.868 -0.158 0.000 0.984 199 T HN 0.840 nan 8.240 nan 0.000 0.442 200 G N 2.850 111.670 108.800 0.032 0.000 2.367 200 G HA2 0.713 4.671 3.960 -0.004 0.000 0.314 200 G HA3 0.713 4.671 3.960 -0.004 0.000 0.314 200 G C -0.602 174.343 174.900 0.074 0.000 1.130 200 G CA -0.454 44.697 45.100 0.086 0.000 0.864 200 G HN 0.694 nan 8.290 nan 0.000 0.486 205 K N 0.344 120.798 120.400 0.089 0.000 2.328 205 K HA 0.608 4.925 4.320 -0.004 0.000 0.246 205 K C -1.458 175.295 176.600 0.255 0.000 0.955 205 K CA -1.269 55.072 56.287 0.090 0.000 0.817 205 K CB 1.687 34.223 32.500 0.059 0.000 1.208 205 K HN -0.114 nan 8.250 nan 0.000 0.432 206 Y N 2.545 122.861 120.300 0.027 0.000 2.436 206 Y HA 0.122 4.670 4.550 -0.002 0.000 0.343 206 Y C 0.760 176.662 175.900 0.003 0.000 1.008 206 Y CA -0.628 57.487 58.100 0.024 0.000 1.241 206 Y CB 0.277 38.747 38.460 0.016 0.000 1.153 206 Y HN 0.809 nan 8.280 nan 0.000 0.521 207 N N 0.515 119.296 118.700 0.135 0.000 2.167 207 N HA 0.061 4.798 4.740 -0.004 0.000 0.234 207 N C -0.959 174.519 175.510 -0.052 0.000 1.312 207 N CA -0.263 52.813 53.050 0.044 0.000 0.861 207 N CB 0.263 38.791 38.487 0.068 0.000 1.217 207 N HN 0.358 nan 8.380 nan 0.000 0.504 208 N N -0.072 118.581 118.700 -0.078 0.000 3.112 208 N HA 0.355 5.093 4.740 -0.004 0.000 0.231 208 N C -1.467 173.952 175.510 -0.151 0.000 1.385 208 N CA -0.191 52.771 53.050 -0.145 0.000 0.790 208 N CB 0.903 39.420 38.487 0.050 0.000 1.563 208 N HN 0.283 nan 8.380 nan 0.000 0.613 209 G N 1.182 109.785 108.800 -0.327 0.000 2.416 209 G HA2 0.687 4.644 3.960 -0.004 0.000 0.329 209 G HA3 0.687 4.644 3.960 -0.004 0.000 0.329 209 G C -1.282 173.527 174.900 -0.151 0.000 1.173 209 G CA -0.435 44.569 45.100 -0.160 0.000 0.929 209 G HN 0.319 nan 8.290 nan 0.000 0.475 210 W N 0.339 121.732 121.300 0.156 0.000 3.107 210 W HA 0.642 5.300 4.660 -0.004 0.000 0.331 210 W C -1.461 175.235 176.519 0.295 0.000 1.204 210 W CA -0.878 56.607 57.345 0.233 0.000 1.184 210 W CB 2.755 32.328 29.460 0.188 0.000 1.421 210 W HN 0.428 nan 8.180 nan 0.000 0.544 211 F N 3.653 123.890 119.950 0.478 0.000 2.730 211 F HA 0.568 5.093 4.527 -0.004 0.000 0.335 211 F C -1.556 174.429 175.800 0.309 0.000 1.212 211 F CA -1.178 57.018 58.000 0.326 0.000 1.016 211 F CB 0.636 39.811 39.000 0.292 0.000 1.290 211 F HN 0.122 nan 8.300 nan 0.000 0.495 212 V N 5.765 125.411 119.914 -0.446 0.000 2.555 212 V HA 1.077 5.194 4.120 -0.004 0.000 0.302 212 V C -0.449 175.189 176.094 -0.760 0.000 1.038 212 V CA 0.526 62.536 62.300 -0.483 0.000 0.887 212 V CB 1.048 32.675 31.823 -0.327 0.000 0.991 212 V HN 1.219 nan 8.190 nan 0.000 0.434 213 G N 4.288 112.577 108.800 -0.852 0.000 2.450 213 G HA2 0.579 4.536 3.960 -0.004 0.000 0.273 213 G HA3 0.579 4.536 3.960 -0.004 0.000 0.273 213 G C -1.507 173.094 174.900 -0.498 0.000 1.221 213 G CA 0.006 44.785 45.100 -0.534 0.000 0.900 213 G HN 1.975 nan 8.290 nan 0.000 0.483 214 Y N -2.168 117.961 120.300 -0.286 0.000 2.624 214 Y HA 0.789 5.337 4.550 -0.004 0.000 0.334 214 Y C -1.335 174.744 175.900 0.298 0.000 1.155 214 Y CA -1.530 56.475 58.100 -0.158 0.000 1.046 214 Y CB 1.679 39.623 38.460 -0.861 0.000 1.316 214 Y HN 1.087 nan 8.280 nan 0.000 0.457 215 V N 4.254 124.447 119.914 0.466 0.000 2.588 215 V HA 0.650 4.767 4.120 -0.004 0.000 0.304 215 V C -1.250 175.085 176.094 0.402 0.000 1.042 215 V CA -0.967 61.593 62.300 0.433 0.000 0.877 215 V CB 1.462 33.508 31.823 0.373 0.000 0.996 215 V HN 0.796 nan 8.190 nan 0.000 0.425 216 I N 6.949 127.748 120.570 0.382 0.000 2.312 216 I HA 0.409 4.576 4.170 -0.004 0.000 0.290 216 I C 0.763 177.045 176.117 0.275 0.000 1.008 216 I CA -0.176 61.294 61.300 0.284 0.000 1.226 216 I CB 1.684 39.849 38.000 0.274 0.000 1.371 216 I HN 0.838 nan 8.210 nan 0.000 0.468 217 T N 1.376 116.075 114.554 0.242 0.000 2.884 217 T HA 0.200 4.547 4.350 -0.004 0.000 0.277 217 T C 1.046 175.844 174.700 0.164 0.000 0.976 217 T CA -0.483 61.749 62.100 0.221 0.000 0.956 217 T CB 1.058 70.063 68.868 0.229 0.000 1.113 217 T HN 0.727 nan 8.240 nan 0.000 0.554 218 N N -0.905 117.886 118.700 0.151 0.000 2.223 218 N HA -0.165 4.573 4.740 -0.004 0.000 0.185 218 N C 1.776 177.409 175.510 0.205 0.000 1.016 218 N CA 1.077 54.214 53.050 0.145 0.000 0.863 218 N CB -0.482 38.080 38.487 0.124 0.000 0.983 218 N HN 0.706 nan 8.380 nan 0.000 0.429 219 H N -1.344 117.750 119.070 0.040 0.000 2.344 219 H HA 0.106 4.660 4.556 -0.004 0.000 0.307 219 H C -0.031 175.278 175.328 -0.032 0.000 1.057 219 H CA 0.590 56.645 56.048 0.012 0.000 1.373 219 H CB 0.399 30.176 29.762 0.026 0.000 1.421 219 H HN 0.225 nan 8.280 nan 0.000 0.532 220 D N -0.376 120.059 120.400 0.058 0.000 2.533 220 D HA 0.269 4.906 4.640 -0.004 0.000 0.247 220 D C -1.073 175.096 176.300 -0.218 0.000 1.056 220 D CA -0.610 53.279 54.000 -0.186 0.000 1.054 220 D CB 2.284 42.834 40.800 -0.416 0.000 1.400 220 D HN -0.028 nan 8.370 nan 0.000 0.533 221 K N 1.305 121.477 120.400 -0.380 0.000 2.443 221 K HA 0.443 4.760 4.320 -0.004 0.000 0.252 221 K C -1.687 174.727 176.600 -0.310 0.000 0.933 221 K CA -0.615 55.549 56.287 -0.205 0.000 0.792 221 K CB 1.076 33.521 32.500 -0.091 0.000 1.185 221 K HN 0.390 nan 8.250 nan 0.000 0.425 222 Y N 2.182 122.536 120.300 0.091 0.000 2.442 222 Y HA 0.365 4.913 4.550 -0.004 0.000 0.344 222 Y C -0.945 175.068 175.900 0.189 0.000 0.976 222 Y CA -0.916 57.290 58.100 0.176 0.000 1.040 222 Y CB 1.403 39.974 38.460 0.185 0.000 1.228 222 Y HN 0.403 nan 8.280 nan 0.000 0.451 223 Y N 3.419 123.956 120.300 0.394 0.000 2.387 223 Y HA 0.653 5.200 4.550 -0.004 0.000 0.330 223 Y C -0.286 175.818 175.900 0.339 0.000 1.133 223 Y CA -1.253 57.011 58.100 0.273 0.000 1.152 223 Y CB 1.305 39.836 38.460 0.117 0.000 1.215 223 Y HN 0.520 nan 8.280 nan 0.000 0.466 224 F N -0.829 119.327 119.950 0.343 0.000 2.741 224 F HA 0.959 5.484 4.527 -0.005 0.000 0.313 224 F C -1.544 174.348 175.800 0.154 0.000 1.153 224 F CA -1.704 56.385 58.000 0.149 0.000 0.931 224 F CB 1.112 40.198 39.000 0.144 0.000 1.335 224 F HN 0.585 nan 8.300 nan 0.000 0.460 225 A N 0.511 123.500 122.820 0.282 0.000 2.594 225 A HA 0.730 5.047 4.320 -0.004 0.000 0.296 225 A C -1.562 176.320 177.584 0.498 0.000 1.061 225 A CA -0.670 51.573 52.037 0.343 0.000 0.689 225 A CB 1.502 20.641 19.000 0.232 0.000 1.280 225 A HN 0.928 nan 8.150 nan 0.000 0.406 226 T N 1.934 116.874 114.554 0.644 0.000 2.841 226 T HA 0.486 4.833 4.350 -0.004 0.000 0.285 226 T C -0.775 174.245 174.700 0.535 0.000 0.991 226 T CA -0.183 62.304 62.100 0.645 0.000 0.966 226 T CB 0.583 69.819 68.868 0.614 0.000 0.962 226 T HN 0.653 nan 8.240 nan 0.000 0.438 227 H N 3.658 122.875 119.070 0.245 0.000 2.479 227 H HA 0.663 5.217 4.556 -0.004 0.000 0.335 227 H C -1.194 174.088 175.328 -0.077 0.000 1.142 227 H CA -0.882 55.037 56.048 -0.214 0.000 1.234 227 H CB 0.962 30.429 29.762 -0.492 0.000 1.503 227 H HN 0.396 nan 8.280 nan 0.000 0.510 228 L N 3.320 124.010 121.223 -0.888 0.000 2.381 228 L HA 0.163 4.500 4.340 -0.004 0.000 0.274 228 L C 0.683 176.976 176.870 -0.962 0.000 0.988 228 L CA -0.435 54.019 54.840 -0.645 0.000 0.824 228 L CB 2.242 44.134 42.059 -0.278 0.000 1.263 228 L HN 0.667 nan 8.230 nan 0.000 0.410 229 S N -0.218 115.120 115.700 -0.603 0.000 2.564 229 S HA 0.199 4.666 4.470 -0.004 0.000 0.231 229 S C -0.082 174.418 174.600 -0.166 0.000 1.067 229 S CA -0.114 57.831 58.200 -0.424 0.000 0.908 229 S CB 0.122 63.160 63.200 -0.270 0.000 0.809 229 S HN 0.781 nan 8.310 nan 0.000 0.491 230 D N -1.691 118.649 120.400 -0.099 0.000 2.609 230 D HA 0.645 5.283 4.640 -0.004 0.000 0.239 230 D C 0.490 176.788 176.300 -0.003 0.000 1.229 230 D CA -0.106 53.877 54.000 -0.028 0.000 0.808 230 D CB 1.059 41.858 40.800 -0.001 0.000 1.448 230 D HN 0.334 nan 8.370 nan 0.000 0.433 231 G N 0.522 109.329 108.800 0.011 0.000 2.979 231 G HA2 -0.064 3.893 3.960 -0.004 0.000 0.238 231 G HA3 -0.064 3.893 3.960 -0.004 0.000 0.238 231 G C -0.685 174.226 174.900 0.019 0.000 1.805 231 G CA -0.210 44.902 45.100 0.020 0.000 1.389 231 G HN 0.658 nan 8.290 nan 0.000 0.517 232 K N 2.569 122.980 120.400 0.019 0.000 2.895 232 K HA 0.452 4.769 4.320 -0.004 0.000 0.191 232 K C -2.713 173.910 176.600 0.038 0.000 1.117 232 K CA -1.883 54.432 56.287 0.046 0.000 0.988 232 K CB 1.793 34.319 32.500 0.044 0.000 1.181 232 K HN 0.360 nan 8.250 nan 0.000 0.598 233 P HA 0.028 nan 4.420 nan 0.000 0.264 233 P C -0.421 176.856 177.300 -0.038 0.000 1.537 233 P CA 0.115 63.179 63.100 -0.061 0.000 1.189 233 P CB 0.152 31.788 31.700 -0.107 0.000 1.687 234 S N 1.278 116.954 115.700 -0.040 0.000 2.548 234 S HA 0.576 5.044 4.470 -0.004 0.000 0.286 234 S C 1.496 176.076 174.600 -0.033 0.000 1.098 234 S CA -0.228 57.932 58.200 -0.066 0.000 0.930 234 S CB 1.536 64.746 63.200 0.017 0.000 1.070 234 S HN 0.220 nan 8.310 nan 0.000 0.480 235 G N 2.139 110.926 108.800 -0.020 0.000 2.440 235 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.218 235 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.218 235 G C 1.204 176.123 174.900 0.033 0.000 1.154 235 G CA 1.004 46.147 45.100 0.072 0.000 0.767 235 G HN 0.790 nan 8.290 nan 0.000 0.552 236 K N 0.174 120.568 120.400 -0.010 0.000 2.044 236 K HA -0.128 4.189 4.320 -0.004 0.000 0.210 236 K C 2.277 178.830 176.600 -0.078 0.000 1.049 236 K CA 1.382 57.642 56.287 -0.045 0.000 0.927 236 K CB -0.142 32.347 32.500 -0.019 0.000 0.713 236 K HN 0.194 nan 8.250 nan 0.000 0.443 237 N N 0.154 118.821 118.700 -0.056 0.000 2.331 237 N HA -0.079 4.658 4.740 -0.004 0.000 0.180 237 N C 1.563 177.004 175.510 -0.115 0.000 1.019 237 N CA 0.965 53.963 53.050 -0.086 0.000 0.881 237 N CB -0.019 38.428 38.487 -0.066 0.000 0.972 237 N HN 0.232 nan 8.380 nan 0.000 0.435 238 A N 1.152 123.939 122.820 -0.056 0.000 1.930 238 A HA -0.156 4.161 4.320 -0.004 0.000 0.217 238 A C 2.115 179.692 177.584 -0.012 0.000 1.175 238 A CA 1.358 53.405 52.037 0.015 0.000 0.627 238 A CB -0.437 18.669 19.000 0.177 0.000 0.815 238 A HN 0.382 nan 8.150 nan 0.000 0.443 239 E N -0.170 119.906 120.200 -0.206 0.000 2.106 239 E HA -0.119 4.228 4.350 -0.004 0.000 0.192 239 E C 1.885 178.260 176.600 -0.374 0.000 0.984 239 E CA 0.838 56.856 56.400 -0.636 0.000 0.806 239 E CB -0.169 29.005 29.700 -0.877 0.000 0.750 239 E HN 0.643 nan 8.360 nan 0.000 0.458 240 L N 0.421 121.492 121.223 -0.254 0.000 2.005 240 L HA -0.155 4.182 4.340 -0.004 0.000 0.207 240 L C 2.557 179.292 176.870 -0.225 0.000 1.072 240 L CA 0.893 55.606 54.840 -0.212 0.000 0.744 240 L CB -0.374 41.585 42.059 -0.167 0.000 0.895 240 L HN 0.205 nan 8.230 nan 0.000 0.433 241 I N -0.481 119.936 120.570 -0.254 0.000 2.208 241 I HA -0.324 3.844 4.170 -0.004 0.000 0.245 241 I C 2.646 178.588 176.117 -0.292 0.000 1.097 241 I CA 1.300 62.389 61.300 -0.351 0.000 1.363 241 I CB -0.248 37.407 38.000 -0.574 0.000 1.051 241 I HN 0.181 nan 8.210 nan 0.000 0.413 242 S N -0.079 115.534 115.700 -0.144 0.000 2.383 242 S HA -0.217 4.250 4.470 -0.004 0.000 0.229 242 S C 1.913 176.379 174.600 -0.223 0.000 1.030 242 S CA 1.337 59.509 58.200 -0.046 0.000 1.002 242 S CB -0.274 63.115 63.200 0.314 0.000 0.829 242 S HN 0.472 nan 8.310 nan 0.000 0.467 243 E N 0.773 120.844 120.200 -0.214 0.000 2.072 243 E HA -0.053 4.294 4.350 -0.004 0.000 0.190 243 E C 2.000 178.458 176.600 -0.237 0.000 0.982 243 E CA 0.684 56.956 56.400 -0.213 0.000 0.803 243 E CB -0.025 29.574 29.700 -0.168 0.000 0.755 243 E HN 0.425 nan 8.360 nan 0.000 0.453 244 K N 0.349 120.606 120.400 -0.239 0.000 2.283 244 K HA -0.105 4.213 4.320 -0.004 0.000 0.202 244 K C 1.919 178.352 176.600 -0.279 0.000 1.048 244 K CA 0.619 56.767 56.287 -0.231 0.000 0.948 244 K CB 0.133 32.507 32.500 -0.211 0.000 0.742 244 K HN 0.108 nan 8.250 nan 0.000 0.458 245 I N 0.916 121.262 120.570 -0.372 0.000 2.296 245 I HA -0.172 3.996 4.170 -0.004 0.000 0.242 245 I C 2.059 177.926 176.117 -0.416 0.000 1.087 245 I CA 0.938 61.952 61.300 -0.478 0.000 1.393 245 I CB -0.998 36.478 38.000 -0.875 0.000 1.093 245 I HN 0.083 nan 8.210 nan 0.000 0.421 246 L N 0.743 121.719 121.223 -0.412 0.000 2.261 246 L HA -0.180 4.157 4.340 -0.004 0.000 0.216 246 L C 2.307 178.968 176.870 -0.348 0.000 1.114 246 L CA 1.555 56.161 54.840 -0.390 0.000 0.777 246 L CB -1.114 40.686 42.059 -0.432 0.000 0.910 246 L HN 0.357 nan 8.230 nan 0.000 0.440 247 K N -0.152 120.072 120.400 -0.294 0.000 2.078 247 K HA -0.052 4.266 4.320 -0.004 0.000 0.203 247 K C 1.075 177.556 176.600 -0.199 0.000 1.043 247 K CA 0.075 56.220 56.287 -0.237 0.000 0.960 247 K CB 0.193 32.580 32.500 -0.188 0.000 0.761 247 K HN 0.390 nan 8.250 nan 0.000 0.448 251 V N 0.000 119.805 119.914 -0.182 0.000 2.409 251 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 251 V CA 0.000 62.183 62.300 -0.195 0.000 1.235 251 V CB 0.000 31.768 31.823 -0.092 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556