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 4tli_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.099 176.117 -0.030 0.000 1.063 1 I CA 0.000 61.237 61.300 -0.105 0.000 1.566 1 I CB 0.000 37.767 38.000 -0.389 0.000 1.214 2 T N 3.853 118.387 114.554 -0.034 0.000 2.743 2 T HA 0.789 5.139 4.350 -0.000 0.000 0.293 2 T C 0.141 174.837 174.700 -0.008 0.000 0.945 2 T CA -0.005 62.092 62.100 -0.004 0.000 1.030 2 T CB 1.095 69.962 68.868 -0.002 0.000 0.912 2 T HN 0.924 nan 8.240 nan 0.000 0.483 3 G N 1.929 110.740 108.800 0.020 0.000 2.494 3 G HA2 0.526 4.486 3.960 -0.000 0.000 0.308 3 G HA3 0.526 4.486 3.960 -0.000 0.000 0.308 3 G C -1.214 173.732 174.900 0.076 0.000 1.263 3 G CA -0.729 44.391 45.100 0.034 0.000 0.840 3 G HN 0.544 nan 8.290 nan 0.000 0.479 4 T N 1.312 115.945 114.554 0.130 0.000 2.795 4 T HA 0.587 4.937 4.350 -0.000 0.000 0.282 4 T C 0.288 175.084 174.700 0.160 0.000 0.980 4 T CA -0.141 62.046 62.100 0.144 0.000 1.012 4 T CB 1.354 70.336 68.868 0.190 0.000 0.936 4 T HN 0.478 nan 8.240 nan 0.000 0.457 5 S N 2.575 118.343 115.700 0.112 0.000 2.531 5 S HA 0.481 4.951 4.470 -0.000 0.000 0.279 5 S C 0.546 175.220 174.600 0.124 0.000 1.305 5 S CA -0.332 57.931 58.200 0.104 0.000 1.058 5 S CB 0.775 64.009 63.200 0.058 0.000 0.899 5 S HN 0.820 nan 8.310 nan 0.000 0.493 6 T N 1.690 116.334 114.554 0.149 0.000 2.645 6 T HA 0.588 4.938 4.350 -0.000 0.000 0.300 6 T C -1.715 173.056 174.700 0.119 0.000 1.210 6 T CA -0.495 61.690 62.100 0.142 0.000 1.034 6 T CB 0.940 69.931 68.868 0.205 0.000 1.537 6 T HN 0.291 nan 8.240 nan 0.000 0.492 7 V N 1.370 121.338 119.914 0.090 0.000 2.588 7 V HA 0.807 4.927 4.120 -0.000 0.000 0.304 7 V C 0.718 176.839 176.094 0.045 0.000 1.042 7 V CA -0.229 62.109 62.300 0.062 0.000 0.877 7 V CB 1.284 33.132 31.823 0.042 0.000 0.996 7 V HN 1.104 nan 8.190 nan 0.000 0.425 8 G N 2.061 110.894 108.800 0.055 0.000 2.932 8 G HA2 0.753 4.713 3.960 -0.000 0.000 0.283 8 G HA3 0.753 4.713 3.960 -0.000 0.000 0.283 8 G C -1.490 173.432 174.900 0.036 0.000 1.336 8 G CA -0.782 44.358 45.100 0.067 0.000 1.056 8 G HN 0.758 nan 8.290 nan 0.000 0.522 9 V N -0.788 119.152 119.914 0.044 0.000 2.841 9 V HA 0.941 5.061 4.120 -0.000 0.000 0.310 9 V C 0.112 176.025 176.094 -0.301 0.000 1.090 9 V CA 0.579 62.838 62.300 -0.068 0.000 0.930 9 V CB 1.690 33.532 31.823 0.030 0.000 1.014 9 V HN 1.578 nan 8.190 nan 0.000 0.425 10 G N 4.725 113.244 108.800 -0.469 0.000 2.682 10 G HA2 0.658 4.618 3.960 -0.000 0.000 0.303 10 G HA3 0.658 4.618 3.960 -0.000 0.000 0.303 10 G C -1.721 172.846 174.900 -0.555 0.000 1.341 10 G CA -0.952 43.663 45.100 -0.807 0.000 0.784 10 G HN 0.787 nan 8.290 nan 0.000 0.497 11 R N -0.733 119.540 120.500 -0.377 0.000 2.599 11 R HA 0.595 4.935 4.340 -0.000 0.000 0.295 11 R C 0.492 176.707 176.300 -0.142 0.000 0.963 11 R CA -0.242 55.790 56.100 -0.113 0.000 0.883 11 R CB 1.784 32.155 30.300 0.118 0.000 1.171 11 R HN 0.803 nan 8.270 nan 0.000 0.450 12 G N 0.669 109.377 108.800 -0.154 0.000 2.535 12 G HA2 0.153 4.112 3.960 -0.000 0.000 0.282 12 G HA3 0.153 4.112 3.960 -0.000 0.000 0.282 12 G C 0.865 175.723 174.900 -0.070 0.000 1.350 12 G CA -0.600 44.403 45.100 -0.162 0.000 1.039 12 G HN 0.402 nan 8.290 nan 0.000 0.509 13 V N -0.092 119.788 119.914 -0.055 0.000 2.392 13 V HA -0.119 4.000 4.120 -0.000 0.000 0.249 13 V C 2.462 178.570 176.094 0.023 0.000 1.059 13 V CA 1.367 63.666 62.300 -0.003 0.000 1.051 13 V CB -0.546 31.284 31.823 0.010 0.000 0.658 13 V HN 0.446 nan 8.190 nan 0.000 0.455 14 L N 0.022 121.258 121.223 0.021 0.000 2.612 14 L HA 0.322 4.661 4.340 -0.000 0.000 0.230 14 L C 1.721 178.603 176.870 0.020 0.000 1.140 14 L CA 0.791 55.648 54.840 0.028 0.000 0.896 14 L CB -0.327 41.752 42.059 0.034 0.000 1.065 14 L HN 0.547 nan 8.230 nan 0.000 0.447 15 G N 0.243 109.053 108.800 0.017 0.000 2.175 15 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 15 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 15 G C 0.032 174.943 174.900 0.019 0.000 0.982 15 G CA 0.207 45.325 45.100 0.029 0.000 0.641 15 G HN 0.522 nan 8.290 nan 0.000 0.527 16 D N 0.552 120.945 120.400 -0.012 0.000 2.345 16 D HA 0.391 5.030 4.640 -0.000 0.000 0.247 16 D C 0.227 176.492 176.300 -0.059 0.000 1.108 16 D CA -0.217 53.764 54.000 -0.033 0.000 0.894 16 D CB 1.062 41.831 40.800 -0.051 0.000 1.203 16 D HN 0.453 nan 8.370 nan 0.000 0.430 17 Q N 1.089 120.870 119.800 -0.032 0.000 2.267 17 Q HA 0.242 4.581 4.340 -0.000 0.000 0.255 17 Q C -0.506 175.419 176.000 -0.125 0.000 0.923 17 Q CA -0.635 55.156 55.803 -0.020 0.000 0.925 17 Q CB 0.724 29.516 28.738 0.090 0.000 1.195 17 Q HN 0.561 nan 8.270 nan 0.000 0.417 18 K N 2.482 122.758 120.400 -0.207 0.000 2.512 18 K HA 0.440 4.760 4.320 -0.000 0.000 0.263 18 K C -1.182 175.302 176.600 -0.193 0.000 0.966 18 K CA -0.978 55.134 56.287 -0.291 0.000 0.851 18 K CB 1.184 33.276 32.500 -0.680 0.000 1.395 18 K HN 0.433 nan 8.250 nan 0.000 0.440 19 N N 1.607 120.254 118.700 -0.089 0.000 2.498 19 N HA 0.479 5.219 4.740 -0.000 0.000 0.287 19 N C -0.258 175.276 175.510 0.041 0.000 1.097 19 N CA -0.412 52.629 53.050 -0.015 0.000 0.973 19 N CB 1.096 39.603 38.487 0.033 0.000 1.153 19 N HN 0.590 nan 8.380 nan 0.000 0.472 20 I N -1.609 118.966 120.570 0.007 0.000 2.828 20 I HA 0.483 4.653 4.170 -0.000 0.000 0.302 20 I C -0.652 175.492 176.117 0.045 0.000 1.101 20 I CA -1.123 60.206 61.300 0.048 0.000 1.031 20 I CB 2.003 39.979 38.000 -0.041 0.000 1.231 20 I HN 0.156 nan 8.210 nan 0.000 0.427 21 N N 2.614 121.356 118.700 0.071 0.000 2.458 21 N HA 0.477 5.217 4.740 -0.000 0.000 0.270 21 N C -0.418 175.174 175.510 0.137 0.000 1.102 21 N CA -0.087 53.006 53.050 0.072 0.000 0.967 21 N CB 1.253 39.743 38.487 0.005 0.000 1.078 21 N HN 0.818 nan 8.380 nan 0.000 0.471 22 T N -1.448 113.181 114.554 0.125 0.000 2.864 22 T HA 0.594 4.943 4.350 -0.000 0.000 0.289 22 T C -0.411 174.418 174.700 0.215 0.000 1.082 22 T CA -0.809 61.392 62.100 0.168 0.000 1.009 22 T CB 1.736 70.759 68.868 0.258 0.000 1.234 22 T HN 0.164 nan 8.240 nan 0.000 0.526 23 T N 1.279 116.002 114.554 0.281 0.000 2.861 23 T HA 0.513 4.863 4.350 -0.000 0.000 0.287 23 T C -1.913 173.002 174.700 0.358 0.000 1.003 23 T CA -0.480 61.781 62.100 0.268 0.000 0.977 23 T CB 1.063 70.036 68.868 0.175 0.000 0.996 23 T HN 0.639 nan 8.240 nan 0.000 0.448 24 Y N 1.990 122.368 120.300 0.129 0.000 2.341 24 Y HA 0.616 5.166 4.550 -0.000 0.000 0.337 24 Y C 0.001 175.904 175.900 0.005 0.000 1.014 24 Y CA -0.705 57.358 58.100 -0.060 0.000 1.111 24 Y CB 1.453 39.807 38.460 -0.177 0.000 1.194 24 Y HN 0.574 nan 8.280 nan 0.000 0.462 25 S N 4.686 119.970 115.700 -0.695 0.000 2.689 25 S HA 0.364 4.834 4.470 -0.000 0.000 0.151 25 S C -0.048 174.254 174.600 -0.496 0.000 1.155 25 S CA 0.358 58.235 58.200 -0.539 0.000 1.144 25 S CB -0.485 62.645 63.200 -0.116 0.000 1.526 25 S HN 1.062 nan 8.310 nan 0.000 0.419 26 T N 1.515 115.515 114.554 -0.923 0.000 13.332 26 T HA -0.241 4.108 4.350 -0.000 0.000 0.417 26 T C -0.041 174.344 174.700 -0.524 0.000 1.456 26 T CA 1.777 63.573 62.100 -0.506 0.000 2.379 26 T CB -1.463 67.276 68.868 -0.215 0.000 2.783 26 T HN 0.633 nan 8.240 nan 0.000 0.576 27 Y N -0.156 119.925 120.300 -0.365 0.000 2.545 27 Y HA 0.623 5.172 4.550 -0.001 0.000 0.324 27 Y C 0.000 175.613 175.900 -0.478 0.000 1.220 27 Y CA -0.955 56.918 58.100 -0.378 0.000 1.290 27 Y CB 0.707 38.826 38.460 -0.569 0.000 1.355 27 Y HN 0.274 nan 8.280 nan 0.000 0.516 28 Y N 0.561 120.908 120.300 0.077 0.000 2.326 28 Y HA 0.339 4.888 4.550 -0.001 0.000 0.337 28 Y C -0.954 174.955 175.900 0.016 0.000 1.023 28 Y CA -0.609 57.597 58.100 0.177 0.000 1.143 28 Y CB 0.381 38.989 38.460 0.246 0.000 1.183 28 Y HN 0.377 nan 8.280 nan 0.000 0.485 29 Y N 2.047 122.543 120.300 0.327 0.000 2.487 29 Y HA 0.425 4.974 4.550 -0.001 0.000 0.337 29 Y C -0.169 175.796 175.900 0.109 0.000 1.076 29 Y CA -1.188 57.046 58.100 0.223 0.000 1.115 29 Y CB 1.217 39.746 38.460 0.115 0.000 1.235 29 Y HN 0.375 nan 8.280 nan 0.000 0.468 30 L N 3.216 124.524 121.223 0.142 0.000 2.395 30 L HA 0.231 4.570 4.340 -0.000 0.000 0.268 30 L C -0.406 176.337 176.870 -0.211 0.000 1.223 30 L CA 0.226 54.836 54.840 -0.384 0.000 1.093 30 L CB -0.262 41.373 42.059 -0.706 0.000 1.349 30 L HN 0.548 nan 8.230 nan 0.000 0.427 31 Q N 2.100 121.871 119.800 -0.049 0.000 2.275 31 Q HA 0.198 4.537 4.340 -0.000 0.000 0.266 31 Q C -1.494 174.451 176.000 -0.091 0.000 1.002 31 Q CA -0.711 55.004 55.803 -0.148 0.000 0.761 31 Q CB 2.262 30.917 28.738 -0.138 0.000 1.255 31 Q HN 0.297 nan 8.270 nan 0.000 0.446 32 D N 3.197 123.499 120.400 -0.162 0.000 2.412 32 D HA 0.206 4.846 4.640 -0.000 0.000 0.224 32 D C -0.390 175.767 176.300 -0.238 0.000 1.093 32 D CA -0.256 53.656 54.000 -0.147 0.000 0.850 32 D CB 0.872 41.517 40.800 -0.259 0.000 1.046 32 D HN 0.684 nan 8.370 nan 0.000 0.507 33 N N 1.285 119.897 118.700 -0.148 0.000 2.383 33 N HA -0.032 4.707 4.740 -0.000 0.000 0.192 33 N C 1.261 176.703 175.510 -0.114 0.000 1.141 33 N CA 0.351 53.324 53.050 -0.128 0.000 0.851 33 N CB 0.531 38.984 38.487 -0.056 0.000 0.976 33 N HN 0.448 nan 8.380 nan 0.000 0.465 34 T N -2.264 112.208 114.554 -0.137 0.000 3.065 34 T HA 0.171 4.521 4.350 -0.000 0.000 0.252 34 T C 0.698 175.287 174.700 -0.184 0.000 1.099 34 T CA 0.019 62.047 62.100 -0.120 0.000 1.063 34 T CB 0.195 69.006 68.868 -0.095 0.000 0.948 34 T HN -0.026 nan 8.240 nan 0.000 0.506 35 R N 1.073 121.382 120.500 -0.317 0.000 2.388 35 R HA 0.566 4.906 4.340 -0.000 0.000 0.314 35 R C 1.070 177.064 176.300 -0.510 0.000 0.959 35 R CA -0.066 55.669 56.100 -0.607 0.000 0.851 35 R CB 1.318 30.972 30.300 -1.077 0.000 1.168 35 R HN 0.379 nan 8.270 nan 0.000 0.472 36 G N 2.644 111.306 108.800 -0.230 0.000 2.596 36 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.295 36 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.295 36 G C 0.158 175.037 174.900 -0.035 0.000 1.240 36 G CA 0.321 45.401 45.100 -0.035 0.000 0.985 36 G HN 0.625 nan 8.290 nan 0.000 0.555 37 D N 2.847 123.256 120.400 0.015 0.000 2.352 37 D HA 0.430 5.069 4.640 -0.000 0.000 0.232 37 D C 1.288 177.675 176.300 0.144 0.000 1.055 37 D CA 2.059 56.105 54.000 0.076 0.000 0.891 37 D CB -0.276 40.581 40.800 0.095 0.000 0.897 37 D HN 1.701 nan 8.370 nan 0.000 0.529 38 G N 0.185 108.987 108.800 0.003 0.000 2.539 38 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 38 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 38 G C -0.994 173.811 174.900 -0.158 0.000 1.258 38 G CA -0.974 44.019 45.100 -0.178 0.000 0.846 38 G HN 0.105 nan 8.290 nan 0.000 0.647 39 I N 0.477 120.809 120.570 -0.397 0.000 2.436 39 I HA 0.593 4.762 4.170 -0.000 0.000 0.289 39 I C -0.747 175.227 176.117 -0.238 0.000 1.010 39 I CA -0.643 60.557 61.300 -0.165 0.000 1.098 39 I CB 1.590 39.437 38.000 -0.255 0.000 1.266 39 I HN 0.333 nan 8.210 nan 0.000 0.434 40 F N 3.186 123.246 119.950 0.183 0.000 2.518 40 F HA 0.492 5.019 4.527 -0.000 0.000 0.323 40 F C 0.143 176.028 175.800 0.142 0.000 1.129 40 F CA -0.617 57.457 58.000 0.124 0.000 0.920 40 F CB 2.301 41.376 39.000 0.125 0.000 1.160 40 F HN 0.200 nan 8.300 nan 0.000 0.440 41 T N 2.824 117.455 114.554 0.129 0.000 2.812 41 T HA 0.542 4.892 4.350 -0.000 0.000 0.282 41 T C -1.238 173.501 174.700 0.066 0.000 0.990 41 T CA -0.652 61.546 62.100 0.162 0.000 0.960 41 T CB 0.678 69.581 68.868 0.059 0.000 0.948 41 T HN 0.258 nan 8.240 nan 0.000 0.438 42 Y N 0.917 121.398 120.300 0.302 0.000 2.549 42 Y HA 0.517 5.067 4.550 -0.001 0.000 0.339 42 Y C 0.209 176.348 175.900 0.397 0.000 1.053 42 Y CA -1.305 56.988 58.100 0.322 0.000 1.105 42 Y CB 1.201 39.782 38.460 0.201 0.000 1.258 42 Y HN 0.463 nan 8.280 nan 0.000 0.478 43 D N 0.780 121.472 120.400 0.486 0.000 2.329 43 D HA 0.419 5.059 4.640 -0.000 0.000 0.232 43 D C 0.146 176.593 176.300 0.244 0.000 1.088 43 D CA -0.181 54.033 54.000 0.357 0.000 0.835 43 D CB 1.628 42.400 40.800 -0.047 0.000 1.078 43 D HN 0.670 nan 8.370 nan 0.000 0.495 44 A N 3.956 126.928 122.820 0.253 0.000 2.251 44 A HA 0.074 4.394 4.320 -0.000 0.000 0.209 44 A C 0.906 178.557 177.584 0.113 0.000 1.187 44 A CA 0.084 52.231 52.037 0.184 0.000 0.823 44 A CB -0.357 18.789 19.000 0.243 0.000 0.846 44 A HN 0.752 nan 8.150 nan 0.000 0.486 45 K N -2.181 118.255 120.400 0.059 0.000 3.071 45 K HA -0.276 4.044 4.320 -0.000 0.000 0.265 45 K C -0.528 176.028 176.600 -0.073 0.000 1.060 45 K CA 0.675 56.898 56.287 -0.108 0.000 0.767 45 K CB -2.184 30.292 32.500 -0.041 0.000 1.241 45 K HN 0.612 nan 8.250 nan 0.000 0.486 46 Y N -3.302 117.086 120.300 0.146 0.000 4.798 46 Y HA -0.353 4.196 4.550 -0.001 0.000 0.237 46 Y C 0.664 176.547 175.900 -0.028 0.000 1.017 46 Y CA 1.301 59.442 58.100 0.068 0.000 2.010 46 Y CB -2.043 36.453 38.460 0.060 0.000 1.582 46 Y HN 0.341 nan 8.280 nan 0.000 0.621 47 R N -0.410 120.130 120.500 0.068 0.000 2.810 47 R HA 0.667 5.007 4.340 -0.000 0.000 0.245 47 R C 1.259 177.452 176.300 -0.179 0.000 1.168 47 R CA 0.117 56.197 56.100 -0.034 0.000 1.096 47 R CB 0.684 30.988 30.300 0.007 0.000 1.259 47 R HN 0.183 nan 8.270 nan 0.000 0.518 48 T N -3.315 111.128 114.554 -0.186 0.000 3.085 48 T HA 0.028 4.378 4.350 -0.000 0.000 0.264 48 T C 0.576 175.313 174.700 0.062 0.000 1.019 48 T CA -0.437 61.535 62.100 -0.214 0.000 0.910 48 T CB -0.132 68.590 68.868 -0.243 0.000 1.059 48 T HN 0.660 nan 8.240 nan 0.000 0.542 49 T N 1.651 116.225 114.554 0.033 0.000 2.869 49 T HA 0.667 5.017 4.350 -0.000 0.000 0.295 49 T C -0.209 174.524 174.700 0.055 0.000 0.987 49 T CA -0.753 61.370 62.100 0.039 0.000 1.109 49 T CB 0.910 69.786 68.868 0.013 0.000 0.932 49 T HN 0.283 nan 8.240 nan 0.000 0.518 50 L N 4.013 125.248 121.223 0.019 0.000 2.341 50 L HA 0.482 4.822 4.340 -0.000 0.000 0.267 50 L C -1.049 175.755 176.870 -0.110 0.000 1.009 50 L CA -2.224 52.593 54.840 -0.038 0.000 0.819 50 L CB 2.304 44.322 42.059 -0.069 0.000 1.323 50 L HN 0.553 nan 8.230 nan 0.000 0.425 51 P HA 0.202 nan 4.420 nan 0.000 0.251 51 P C 0.485 177.714 177.300 -0.119 0.000 1.223 51 P CA 0.520 63.443 63.100 -0.294 0.000 0.796 51 P CB 0.965 32.167 31.700 -0.830 0.000 1.068 52 G N 0.070 108.857 108.800 -0.022 0.000 2.512 52 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.210 52 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.210 52 G C -0.887 174.137 174.900 0.206 0.000 1.295 52 G CA -0.406 44.756 45.100 0.104 0.000 0.934 52 G HN 0.233 nan 8.290 nan 0.000 0.554 53 S N -0.306 115.540 115.700 0.243 0.000 2.509 53 S HA 0.604 5.073 4.470 -0.000 0.000 0.297 53 S C 0.162 174.934 174.600 0.288 0.000 1.118 53 S CA -0.370 57.966 58.200 0.227 0.000 1.074 53 S CB 1.600 64.832 63.200 0.053 0.000 1.038 53 S HN 1.195 nan 8.310 nan 0.000 0.498 54 L N 4.236 125.575 121.223 0.192 0.000 2.490 54 L HA 0.180 4.519 4.340 -0.000 0.000 0.274 54 L C -0.147 176.809 176.870 0.144 0.000 1.201 54 L CA 0.012 54.792 54.840 -0.099 0.000 0.869 54 L CB 0.148 42.144 42.059 -0.105 0.000 1.123 54 L HN 0.737 nan 8.230 nan 0.000 0.484 55 W N 6.954 128.244 121.300 -0.016 0.000 2.381 55 W HA 0.447 5.108 4.660 0.000 0.000 0.321 55 W C -0.672 175.889 176.519 0.070 0.000 1.407 55 W CA -0.286 57.089 57.345 0.049 0.000 1.274 55 W CB 0.693 30.157 29.460 0.006 0.000 1.310 55 W HN 0.757 nan 8.180 nan 0.000 0.551 56 A N 5.109 127.857 122.820 -0.121 0.000 2.350 56 A HA 0.500 4.820 4.320 -0.000 0.000 0.324 56 A C -1.506 175.990 177.584 -0.146 0.000 1.118 56 A CA -0.580 51.257 52.037 -0.333 0.000 0.783 56 A CB 1.683 20.233 19.000 -0.751 0.000 1.236 56 A HN 0.621 nan 8.150 nan 0.000 0.457 57 D N 0.704 121.143 120.400 0.065 0.000 2.819 57 D HA 0.595 5.235 4.640 -0.000 0.000 0.232 57 D C 0.681 177.149 176.300 0.281 0.000 1.160 57 D CA 0.153 54.236 54.000 0.139 0.000 0.858 57 D CB 1.969 42.791 40.800 0.036 0.000 1.610 57 D HN 0.486 nan 8.370 nan 0.000 0.481 58 A N 2.608 125.564 122.820 0.227 0.000 1.968 58 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 58 A C 1.121 178.837 177.584 0.221 0.000 1.169 58 A CA 1.586 53.755 52.037 0.220 0.000 0.638 58 A CB -0.126 18.944 19.000 0.117 0.000 0.812 58 A HN 0.685 nan 8.150 nan 0.000 0.446 59 D N -3.861 116.569 120.400 0.049 0.000 2.540 59 D HA 0.083 4.723 4.640 -0.000 0.000 0.229 59 D C 0.265 176.315 176.300 -0.416 0.000 1.250 59 D CA 0.036 53.996 54.000 -0.066 0.000 0.817 59 D CB -0.714 40.052 40.800 -0.056 0.000 1.060 59 D HN 0.102 nan 8.370 nan 0.000 0.508 60 N N 0.398 118.748 118.700 -0.583 0.000 2.782 60 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 60 N C -1.171 174.083 175.510 -0.426 0.000 1.101 60 N CA 0.722 53.379 53.050 -0.656 0.000 0.764 60 N CB -1.131 36.645 38.487 -1.186 0.000 1.122 60 N HN 0.558 nan 8.380 nan 0.000 0.561 61 Q N -0.258 119.216 119.800 -0.544 0.000 2.327 61 Q HA 0.359 4.699 4.340 -0.000 0.000 0.270 61 Q C -0.867 174.856 176.000 -0.462 0.000 1.022 61 Q CA -0.393 55.246 55.803 -0.274 0.000 0.773 61 Q CB 0.705 29.456 28.738 0.021 0.000 1.251 61 Q HN 0.228 nan 8.270 nan 0.000 0.457 62 F N 2.381 122.078 119.950 -0.423 0.000 2.389 62 F HA 0.322 4.848 4.527 -0.001 0.000 0.327 62 F C -0.019 175.534 175.800 -0.411 0.000 1.204 62 F CA -0.356 57.472 58.000 -0.288 0.000 1.209 62 F CB 0.299 39.113 39.000 -0.311 0.000 1.460 62 F HN 0.543 nan 8.300 nan 0.000 0.537 63 F N 0.696 120.707 119.950 0.103 0.000 2.653 63 F HA 0.433 4.960 4.527 -0.001 0.000 0.304 63 F C 1.322 177.175 175.800 0.089 0.000 1.092 63 F CA -0.525 57.519 58.000 0.074 0.000 1.279 63 F CB -0.194 38.826 39.000 0.034 0.000 1.044 63 F HN 0.240 nan 8.300 nan 0.000 0.564 64 A N 0.226 123.196 122.820 0.251 0.000 2.351 64 A HA 0.374 4.694 4.320 -0.000 0.000 0.257 64 A C 1.541 179.269 177.584 0.241 0.000 1.087 64 A CA 0.358 52.537 52.037 0.236 0.000 0.798 64 A CB 0.270 19.420 19.000 0.250 0.000 1.033 64 A HN 0.334 nan 8.150 nan 0.000 0.488 65 S N 0.642 116.477 115.700 0.226 0.000 2.423 65 S HA -0.224 4.246 4.470 -0.000 0.000 0.231 65 S C 1.605 176.387 174.600 0.303 0.000 1.014 65 S CA 1.661 59.993 58.200 0.219 0.000 0.965 65 S CB -0.674 62.638 63.200 0.187 0.000 0.785 65 S HN 0.819 nan 8.310 nan 0.000 0.495 66 Y N 2.728 123.171 120.300 0.238 0.000 2.421 66 Y HA -0.041 4.509 4.550 -0.000 0.000 0.292 66 Y C 1.285 177.490 175.900 0.508 0.000 1.136 66 Y CA 1.388 59.700 58.100 0.353 0.000 1.255 66 Y CB -0.284 38.321 38.460 0.241 0.000 0.991 66 Y HN 0.228 nan 8.280 nan 0.000 0.552 67 D N -0.295 120.367 120.400 0.437 0.000 2.277 67 D HA -0.050 4.589 4.640 -0.000 0.000 0.208 67 D C 2.262 178.497 176.300 -0.107 0.000 0.962 67 D CA 0.959 55.098 54.000 0.232 0.000 0.865 67 D CB -0.402 40.566 40.800 0.279 0.000 0.939 67 D HN 0.440 nan 8.370 nan 0.000 0.510 68 A N 2.017 124.824 122.820 -0.022 0.000 1.873 68 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 68 A C -0.187 177.264 177.584 -0.223 0.000 1.193 68 A CA 1.576 53.550 52.037 -0.104 0.000 0.629 68 A CB -1.575 17.418 19.000 -0.012 0.000 0.826 68 A HN 0.198 nan 8.150 nan 0.000 0.447 69 P HA -0.055 nan 4.420 nan 0.000 0.218 69 P C 1.619 178.645 177.300 -0.457 0.000 1.149 69 P CA 1.780 64.676 63.100 -0.340 0.000 0.817 69 P CB -0.118 31.335 31.700 -0.410 0.000 0.785 70 A N -0.501 121.948 122.820 -0.618 0.000 1.898 70 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 70 A C 2.331 179.546 177.584 -0.615 0.000 1.181 70 A CA 1.549 53.127 52.037 -0.766 0.000 0.620 70 A CB -1.668 16.346 19.000 -1.643 0.000 0.819 70 A HN -0.001 nan 8.150 nan 0.000 0.442 71 V N 0.849 120.404 119.914 -0.598 0.000 2.252 71 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 71 V C 2.203 178.072 176.094 -0.375 0.000 1.056 71 V CA 2.497 64.498 62.300 -0.498 0.000 1.022 71 V CB -0.804 30.759 31.823 -0.435 0.000 0.641 71 V HN 0.504 nan 8.190 nan 0.000 0.445 72 D N -0.084 120.087 120.400 -0.382 0.000 2.144 72 D HA -0.061 4.578 4.640 -0.000 0.000 0.200 72 D C 2.211 178.332 176.300 -0.298 0.000 0.978 72 D CA 1.470 55.212 54.000 -0.431 0.000 0.833 72 D CB -0.321 40.313 40.800 -0.277 0.000 0.961 72 D HN 0.434 nan 8.370 nan 0.000 0.470 73 A N 0.308 122.947 122.820 -0.302 0.000 1.902 73 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 73 A C 2.066 179.629 177.584 -0.035 0.000 1.181 73 A CA 1.901 53.793 52.037 -0.241 0.000 0.623 73 A CB -0.851 17.971 19.000 -0.297 0.000 0.818 73 A HN 0.279 nan 8.150 nan 0.000 0.443 74 H N -2.461 116.494 119.070 -0.193 0.000 2.326 74 H HA -0.149 4.407 4.556 -0.000 0.000 0.301 74 H C 1.851 177.111 175.328 -0.113 0.000 1.081 74 H CA 2.166 58.124 56.048 -0.150 0.000 1.334 74 H CB -0.397 29.205 29.762 -0.267 0.000 1.385 74 H HN 0.566 nan 8.280 nan 0.000 0.504 75 Y N -0.553 119.589 120.300 -0.262 0.000 2.200 75 Y HA -0.237 4.312 4.550 -0.001 0.000 0.290 75 Y C 1.527 177.321 175.900 -0.178 0.000 1.137 75 Y CA 1.522 59.438 58.100 -0.308 0.000 1.163 75 Y CB -0.329 37.862 38.460 -0.449 0.000 0.988 75 Y HN 0.223 nan 8.280 nan 0.000 0.518 76 Y N -0.537 119.803 120.300 0.067 0.000 2.457 76 Y HA 0.047 4.597 4.550 -0.001 0.000 0.292 76 Y C 2.467 178.376 175.900 0.014 0.000 1.125 76 Y CA 0.314 58.437 58.100 0.038 0.000 1.254 76 Y CB -1.193 37.317 38.460 0.083 0.000 1.012 76 Y HN 0.238 nan 8.280 nan 0.000 0.555 77 A N 0.048 122.951 122.820 0.138 0.000 1.930 77 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 77 A C 2.630 180.248 177.584 0.057 0.000 1.175 77 A CA 1.641 53.753 52.037 0.125 0.000 0.627 77 A CB -1.291 17.776 19.000 0.113 0.000 0.815 77 A HN 0.431 nan 8.150 nan 0.000 0.443 78 G N -0.545 108.190 108.800 -0.109 0.000 2.402 78 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.216 78 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.216 78 G C 1.487 176.377 174.900 -0.017 0.000 1.162 78 G CA 1.194 46.206 45.100 -0.147 0.000 0.777 78 G HN 0.304 nan 8.290 nan 0.000 0.539 79 V N 1.057 120.941 119.914 -0.050 0.000 2.407 79 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 79 V C 3.140 179.358 176.094 0.206 0.000 1.055 79 V CA 2.301 64.660 62.300 0.098 0.000 1.049 79 V CB -0.840 31.072 31.823 0.148 0.000 0.662 79 V HN 0.381 nan 8.190 nan 0.000 0.455 80 T N -0.947 113.727 114.554 0.200 0.000 2.821 80 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 80 T C 1.740 176.626 174.700 0.309 0.000 1.046 80 T CA 1.828 64.072 62.100 0.240 0.000 1.139 80 T CB -0.364 68.654 68.868 0.250 0.000 0.871 80 T HN 0.587 nan 8.240 nan 0.000 0.454 81 Y N 2.396 122.781 120.300 0.141 0.000 2.181 81 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 81 Y C 1.949 177.893 175.900 0.073 0.000 1.146 81 Y CA 1.524 59.687 58.100 0.105 0.000 1.164 81 Y CB -0.363 38.114 38.460 0.029 0.000 0.982 81 Y HN 0.111 nan 8.280 nan 0.000 0.515 82 D N -0.905 119.650 120.400 0.257 0.000 2.117 82 D HA -0.220 4.420 4.640 -0.000 0.000 0.198 82 D C 1.904 178.146 176.300 -0.096 0.000 0.982 82 D CA 1.597 55.684 54.000 0.144 0.000 0.828 82 D CB -0.865 40.079 40.800 0.238 0.000 0.967 82 D HN 0.515 nan 8.370 nan 0.000 0.464 83 Y N 0.515 120.617 120.300 -0.330 0.000 2.070 83 Y HA -0.337 4.213 4.550 -0.000 0.000 0.280 83 Y C 2.089 177.668 175.900 -0.534 0.000 1.148 83 Y CA 1.679 59.278 58.100 -0.834 0.000 1.125 83 Y CB -0.744 37.257 38.460 -0.765 0.000 0.975 83 Y HN -0.033 nan 8.280 nan 0.000 0.492 84 Y N 0.677 120.760 120.300 -0.362 0.000 2.293 84 Y HA -0.177 4.372 4.550 -0.000 0.000 0.291 84 Y C 2.660 178.277 175.900 -0.471 0.000 1.137 84 Y CA 1.988 59.840 58.100 -0.412 0.000 1.202 84 Y CB -0.425 37.890 38.460 -0.241 0.000 0.990 84 Y HN 0.185 nan 8.280 nan 0.000 0.537 85 K N 0.037 120.237 120.400 -0.334 0.000 2.007 85 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 85 K C 1.680 178.111 176.600 -0.282 0.000 1.047 85 K CA 1.578 57.669 56.287 -0.326 0.000 0.937 85 K CB -0.082 32.196 32.500 -0.371 0.000 0.718 85 K HN 0.152 nan 8.250 nan 0.000 0.438 86 N N 0.307 118.835 118.700 -0.287 0.000 2.216 86 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 86 N C 1.724 177.027 175.510 -0.346 0.000 1.017 86 N CA 1.119 54.032 53.050 -0.228 0.000 0.861 86 N CB 0.023 38.445 38.487 -0.109 0.000 0.986 86 N HN 0.052 nan 8.380 nan 0.000 0.428 87 V N -0.145 119.395 119.914 -0.623 0.000 2.575 87 V HA -0.014 4.106 4.120 -0.000 0.000 0.242 87 V C 1.189 176.750 176.094 -0.890 0.000 1.045 87 V CA 1.051 62.858 62.300 -0.822 0.000 1.065 87 V CB -0.198 30.846 31.823 -1.298 0.000 0.717 87 V HN 0.347 nan 8.190 nan 0.000 0.467 88 H N -0.731 117.981 119.070 -0.598 0.000 2.755 88 H HA 0.297 4.853 4.556 -0.000 0.000 0.273 88 H C 0.882 175.961 175.328 -0.415 0.000 1.055 88 H CA -0.056 55.608 56.048 -0.640 0.000 1.191 88 H CB -0.016 29.081 29.762 -1.109 0.000 1.536 88 H HN 0.479 nan 8.280 nan 0.000 0.529 89 N N 1.309 119.867 118.700 -0.236 0.000 2.721 89 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 89 N C -0.104 175.331 175.510 -0.125 0.000 1.072 89 N CA 0.083 53.040 53.050 -0.156 0.000 0.710 89 N CB -0.261 38.164 38.487 -0.103 0.000 0.993 89 N HN 0.304 nan 8.380 nan 0.000 0.547 90 R N 1.120 121.530 120.500 -0.149 0.000 2.338 90 R HA 0.377 4.716 4.340 -0.000 0.000 0.317 90 R C -0.379 175.783 176.300 -0.231 0.000 0.968 90 R CA -0.536 55.489 56.100 -0.124 0.000 0.849 90 R CB 0.752 31.016 30.300 -0.060 0.000 1.128 90 R HN 0.160 nan 8.270 nan 0.000 0.448 91 L N 4.197 125.293 121.223 -0.212 0.000 2.282 91 L HA 0.210 4.550 4.340 -0.000 0.000 0.287 91 L C 0.487 177.205 176.870 -0.253 0.000 1.075 91 L CA 0.056 54.745 54.840 -0.251 0.000 0.839 91 L CB 1.004 42.996 42.059 -0.112 0.000 1.219 91 L HN 0.946 nan 8.230 nan 0.000 0.434 92 S N 1.930 117.427 115.700 -0.339 0.000 3.585 92 S HA -0.292 4.178 4.470 -0.000 0.000 0.638 92 S C 0.822 175.208 174.600 -0.358 0.000 2.340 92 S CA 1.130 59.193 58.200 -0.229 0.000 2.517 92 S CB -0.363 62.714 63.200 -0.204 0.000 0.329 92 S HN 0.708 nan 8.310 nan 0.000 1.795 93 Y N 0.851 120.986 120.300 -0.274 0.000 2.373 93 Y HA 0.188 4.738 4.550 -0.000 0.000 0.293 93 Y C 1.821 177.429 175.900 -0.487 0.000 1.129 93 Y CA 1.208 59.068 58.100 -0.400 0.000 1.226 93 Y CB -0.556 37.657 38.460 -0.410 0.000 1.000 93 Y HN 0.608 nan 8.280 nan 0.000 0.549 94 D N -0.439 119.454 120.400 -0.845 0.000 2.339 94 D HA 0.142 4.782 4.640 -0.000 0.000 0.217 94 D C 1.811 177.890 176.300 -0.368 0.000 1.050 94 D CA 0.500 54.027 54.000 -0.787 0.000 0.856 94 D CB -0.110 40.099 40.800 -0.985 0.000 0.922 94 D HN 0.521 nan 8.370 nan 0.000 0.518 95 G N 0.963 109.577 108.800 -0.310 0.000 2.184 95 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.264 95 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.264 95 G C 0.489 175.295 174.900 -0.157 0.000 0.975 95 G CA 0.287 45.276 45.100 -0.185 0.000 0.642 95 G HN 0.521 nan 8.290 nan 0.000 0.536 96 N N 0.564 119.147 118.700 -0.196 0.000 2.536 96 N HA 0.141 4.881 4.740 -0.000 0.000 0.286 96 N C 0.474 175.911 175.510 -0.121 0.000 1.577 96 N CA 0.258 53.233 53.050 -0.126 0.000 0.883 96 N CB -0.817 37.611 38.487 -0.097 0.000 1.390 96 N HN 0.466 nan 8.380 nan 0.000 0.491 97 N N -0.317 118.303 118.700 -0.133 0.000 2.776 97 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 97 N C -0.290 175.156 175.510 -0.106 0.000 1.111 97 N CA 0.465 53.486 53.050 -0.049 0.000 0.711 97 N CB -0.730 37.765 38.487 0.014 0.000 1.065 97 N HN 0.440 nan 8.380 nan 0.000 0.556 98 A N 0.313 122.959 122.820 -0.290 0.000 2.586 98 A HA 0.436 4.756 4.320 -0.000 0.000 0.231 98 A C 1.021 178.560 177.584 -0.076 0.000 1.055 98 A CA 0.659 52.537 52.037 -0.266 0.000 0.756 98 A CB 0.246 18.857 19.000 -0.649 0.000 0.988 98 A HN 0.536 nan 8.150 nan 0.000 0.509 99 A N 1.703 124.589 122.820 0.112 0.000 2.462 99 A HA 0.503 4.823 4.320 -0.000 0.000 0.243 99 A C 0.066 177.891 177.584 0.403 0.000 1.076 99 A CA -0.050 52.157 52.037 0.283 0.000 0.773 99 A CB -0.159 19.054 19.000 0.356 0.000 1.010 99 A HN 0.724 nan 8.150 nan 0.000 0.493 100 I N 2.535 123.361 120.570 0.427 0.000 2.339 100 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 100 I C 0.393 176.799 176.117 0.480 0.000 0.994 100 I CA -0.065 61.526 61.300 0.485 0.000 1.191 100 I CB 1.214 39.438 38.000 0.373 0.000 1.343 100 I HN 0.668 nan 8.210 nan 0.000 0.458 101 R N 4.236 125.008 120.500 0.453 0.000 2.637 101 R HA 0.724 5.064 4.340 -0.000 0.000 0.291 101 R C -1.058 175.462 176.300 0.367 0.000 0.963 101 R CA -0.713 55.665 56.100 0.464 0.000 0.901 101 R CB 2.343 32.844 30.300 0.336 0.000 1.160 101 R HN 0.527 nan 8.270 nan 0.000 0.457 102 S N 0.419 116.376 115.700 0.428 0.000 2.549 102 S HA 0.475 4.945 4.470 -0.000 0.000 0.280 102 S C -0.952 173.873 174.600 0.374 0.000 1.109 102 S CA -0.763 57.643 58.200 0.343 0.000 0.905 102 S CB 2.251 65.707 63.200 0.426 0.000 1.081 102 S HN 0.463 nan 8.310 nan 0.000 0.477 103 S N 1.510 117.349 115.700 0.231 0.000 2.482 103 S HA 0.779 5.249 4.470 -0.000 0.000 0.303 103 S C -0.111 174.643 174.600 0.257 0.000 1.091 103 S CA -0.749 57.604 58.200 0.254 0.000 1.057 103 S CB 1.452 64.722 63.200 0.117 0.000 1.031 103 S HN 0.698 nan 8.310 nan 0.000 0.485 104 V N -0.019 120.044 119.914 0.247 0.000 3.158 104 V HA 0.674 4.794 4.120 -0.000 0.000 0.315 104 V C -0.085 176.099 176.094 0.150 0.000 1.148 104 V CA -0.839 61.536 62.300 0.124 0.000 1.042 104 V CB 0.802 32.540 31.823 -0.141 0.000 1.101 104 V HN 0.978 nan 8.190 nan 0.000 0.448 105 H N -1.558 117.622 119.070 0.184 0.000 2.839 105 H HA -0.207 4.349 4.556 -0.000 0.000 0.298 105 H C -0.512 174.964 175.328 0.247 0.000 1.224 105 H CA 1.151 57.299 56.048 0.165 0.000 1.144 105 H CB -1.780 27.925 29.762 -0.095 0.000 1.372 105 H HN 0.927 nan 8.280 nan 0.000 0.408 106 Y N 1.252 121.685 120.300 0.220 0.000 2.436 106 Y HA 0.328 4.878 4.550 0.000 0.000 0.336 106 Y C 1.169 177.154 175.900 0.142 0.000 1.049 106 Y CA 1.189 59.362 58.100 0.122 0.000 1.294 106 Y CB 0.589 39.053 38.460 0.007 0.000 1.179 106 Y HN 0.517 nan 8.280 nan 0.000 0.520 107 S N 3.629 119.117 115.700 -0.354 0.000 3.443 107 S HA -0.262 4.207 4.470 -0.000 0.000 0.635 107 S C -0.957 173.683 174.600 0.066 0.000 2.555 107 S CA 0.912 58.940 58.200 -0.288 0.000 2.778 107 S CB -0.708 62.135 63.200 -0.595 0.000 0.331 107 S HN 0.882 nan 8.310 nan 0.000 1.765 108 Q N 0.093 119.929 119.800 0.060 0.000 2.321 108 Q HA 0.518 4.858 4.340 -0.000 0.000 0.270 108 Q C 0.509 176.584 176.000 0.126 0.000 1.032 108 Q CA -0.083 55.759 55.803 0.065 0.000 0.784 108 Q CB 1.607 30.324 28.738 -0.036 0.000 1.264 108 Q HN 1.818 nan 8.270 nan 0.000 0.448 109 G N 1.854 110.741 108.800 0.146 0.000 2.249 109 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.273 109 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.273 109 G C -0.670 174.366 174.900 0.228 0.000 1.036 109 G CA 0.348 45.542 45.100 0.157 0.000 0.824 109 G HN 0.604 nan 8.290 nan 0.000 0.504 110 Y N 1.010 121.397 120.300 0.145 0.000 2.404 110 Y HA 0.488 5.038 4.550 -0.000 0.000 0.344 110 Y C 0.584 176.575 175.900 0.151 0.000 0.995 110 Y CA -1.314 56.886 58.100 0.166 0.000 1.201 110 Y CB 0.694 39.294 38.460 0.234 0.000 1.151 110 Y HN 0.094 nan 8.280 nan 0.000 0.517 111 N N 5.603 124.108 118.700 -0.326 0.000 3.052 111 N HA 0.063 4.803 4.740 -0.000 0.000 0.302 111 N C -0.992 174.185 175.510 -0.555 0.000 1.332 111 N CA 0.144 53.062 53.050 -0.220 0.000 1.129 111 N CB -0.570 37.974 38.487 0.095 0.000 1.436 111 N HN 0.636 nan 8.380 nan 0.000 0.536 112 N N -0.359 117.967 118.700 -0.623 0.000 3.046 112 N HA 0.641 5.381 4.740 -0.000 0.000 0.243 112 N C -1.981 173.504 175.510 -0.041 0.000 1.452 112 N CA -0.513 52.291 53.050 -0.410 0.000 0.882 112 N CB 1.452 39.690 38.487 -0.415 0.000 1.425 112 N HN 0.049 nan 8.380 nan 0.000 0.517 113 A N 0.523 123.375 122.820 0.053 0.000 2.549 113 A HA 0.804 5.123 4.320 -0.000 0.000 0.297 113 A C -1.805 175.850 177.584 0.118 0.000 1.061 113 A CA -0.546 51.489 52.037 -0.002 0.000 0.690 113 A CB 0.592 19.558 19.000 -0.057 0.000 1.287 113 A HN 0.717 nan 8.150 nan 0.000 0.402 114 F N -1.297 118.558 119.950 -0.157 0.000 2.693 114 F HA 0.669 5.195 4.527 -0.001 0.000 0.309 114 F C -1.051 174.728 175.800 -0.036 0.000 1.129 114 F CA -1.392 56.587 58.000 -0.036 0.000 0.948 114 F CB 1.021 39.993 39.000 -0.046 0.000 1.315 114 F HN 0.794 nan 8.300 nan 0.000 0.447 115 W N 5.448 126.808 121.300 0.101 0.000 2.335 115 W HA 0.255 4.915 4.660 0.000 0.000 0.306 115 W C -0.314 176.264 176.519 0.099 0.000 1.216 115 W CA -0.401 56.955 57.345 0.020 0.000 1.237 115 W CB 1.429 30.940 29.460 0.086 0.000 1.243 115 W HN 0.869 nan 8.180 nan 0.000 0.493 116 N N 4.305 122.661 118.700 -0.572 0.000 2.270 116 N HA 0.113 4.852 4.740 -0.000 0.000 0.198 116 N C 1.105 176.226 175.510 -0.647 0.000 1.117 116 N CA 0.651 53.494 53.050 -0.346 0.000 0.845 116 N CB 0.324 38.727 38.487 -0.142 0.000 0.980 116 N HN 0.776 nan 8.380 nan 0.000 0.486 117 G N -1.056 107.013 108.800 -1.217 0.000 2.284 117 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 117 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 117 G C 0.858 175.417 174.900 -0.569 0.000 1.009 117 G CA 0.330 45.106 45.100 -0.540 0.000 0.625 117 G HN 0.416 nan 8.290 nan 0.000 0.501 118 S N 0.105 115.248 115.700 -0.928 0.000 2.691 118 S HA 0.407 4.877 4.470 -0.000 0.000 0.258 118 S C 0.265 174.406 174.600 -0.765 0.000 1.078 118 S CA 0.988 58.845 58.200 -0.570 0.000 1.000 118 S CB 0.994 64.014 63.200 -0.301 0.000 0.942 118 S HN 1.067 nan 8.310 nan 0.000 0.521 119 E N -0.236 119.311 120.200 -1.090 0.000 2.439 119 E HA 0.473 4.822 4.350 -0.000 0.000 0.279 119 E C -1.386 174.967 176.600 -0.412 0.000 1.077 119 E CA -0.993 55.102 56.400 -0.508 0.000 0.849 119 E CB 0.581 30.129 29.700 -0.253 0.000 1.408 119 E HN -0.137 nan 8.360 nan 0.000 0.457 120 M N 1.244 120.820 119.600 -0.040 0.000 2.314 120 M HA 0.485 4.964 4.480 -0.000 0.000 0.342 120 M C -0.785 175.257 176.300 -0.431 0.000 1.171 120 M CA -0.892 54.316 55.300 -0.152 0.000 1.098 120 M CB 1.375 33.968 32.600 -0.011 0.000 1.559 120 M HN 0.518 nan 8.290 nan 0.000 0.459 121 V N 3.442 122.856 119.914 -0.833 0.000 2.623 121 V HA 0.448 4.568 4.120 -0.000 0.000 0.304 121 V C -1.578 173.982 176.094 -0.891 0.000 1.054 121 V CA -0.741 60.998 62.300 -0.934 0.000 0.882 121 V CB 1.996 32.823 31.823 -1.661 0.000 1.002 121 V HN 0.715 nan 8.190 nan 0.000 0.424 122 Y N 1.871 122.046 120.300 -0.210 0.000 2.361 122 Y HA 0.716 5.266 4.550 -0.001 0.000 0.337 122 Y C 0.809 176.790 175.900 0.135 0.000 0.965 122 Y CA -0.472 57.607 58.100 -0.035 0.000 1.091 122 Y CB 2.249 40.697 38.460 -0.021 0.000 1.182 122 Y HN 0.765 nan 8.280 nan 0.000 0.450 123 G N 1.066 110.115 108.800 0.415 0.000 2.572 123 G HA2 0.123 4.083 3.960 -0.000 0.000 0.261 123 G HA3 0.123 4.083 3.960 -0.000 0.000 0.261 123 G C 0.087 175.177 174.900 0.318 0.000 1.197 123 G CA -0.434 44.975 45.100 0.516 0.000 0.870 123 G HN 0.687 nan 8.290 nan 0.000 0.548 124 D N -0.210 120.384 120.400 0.324 0.000 2.350 124 D HA 0.230 4.870 4.640 -0.000 0.000 0.213 124 D C 1.618 178.049 176.300 0.219 0.000 1.031 124 D CA 1.248 55.404 54.000 0.260 0.000 0.861 124 D CB 0.271 41.279 40.800 0.346 0.000 0.926 124 D HN 0.901 nan 8.370 nan 0.000 0.520 125 G N 1.996 110.923 108.800 0.212 0.000 2.829 125 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.628 125 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.628 125 G C 0.148 175.162 174.900 0.191 0.000 1.412 125 G CA 0.049 45.278 45.100 0.215 0.000 0.864 125 G HN 0.188 nan 8.290 nan 0.000 0.544 126 D N -0.954 119.549 120.400 0.172 0.000 2.349 126 D HA 0.407 5.046 4.640 -0.000 0.000 0.214 126 D C 1.859 178.213 176.300 0.090 0.000 1.063 126 D CA 1.239 55.309 54.000 0.116 0.000 0.847 126 D CB 0.074 40.928 40.800 0.090 0.000 0.933 126 D HN 2.183 nan 8.370 nan 0.000 0.513 127 G N -0.195 108.667 108.800 0.103 0.000 2.213 127 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.236 127 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.236 127 G C 1.024 175.941 174.900 0.029 0.000 0.991 127 G CA 0.382 45.526 45.100 0.073 0.000 0.629 127 G HN 0.379 nan 8.290 nan 0.000 0.517 128 Q N -1.135 118.671 119.800 0.010 0.000 2.548 128 Q HA 0.103 4.443 4.340 -0.000 0.000 0.230 128 Q C 2.498 178.417 176.000 -0.136 0.000 0.899 128 Q CA 1.177 56.949 55.803 -0.051 0.000 0.936 128 Q CB 0.337 29.052 28.738 -0.038 0.000 1.114 128 Q HN 0.466 nan 8.270 nan 0.000 0.606 129 T N 0.173 114.654 114.554 -0.122 0.000 2.894 129 T HA 0.100 4.449 4.350 -0.000 0.000 0.258 129 T C 0.100 174.532 174.700 -0.446 0.000 1.043 129 T CA 0.958 62.879 62.100 -0.298 0.000 1.141 129 T CB 0.115 68.923 68.868 -0.099 0.000 0.873 129 T HN -0.054 nan 8.240 nan 0.000 0.449 130 F N -0.191 119.754 119.950 -0.009 0.000 2.643 130 F HA 0.594 5.121 4.527 -0.001 0.000 0.314 130 F C -0.354 175.472 175.800 0.043 0.000 1.096 130 F CA -1.789 56.237 58.000 0.044 0.000 0.953 130 F CB 1.535 40.587 39.000 0.088 0.000 1.345 130 F HN -0.057 nan 8.300 nan 0.000 0.468 131 I N -1.005 119.742 120.570 0.295 0.000 3.076 131 I HA 0.679 4.849 4.170 -0.000 0.000 0.313 131 I C -2.734 173.500 176.117 0.196 0.000 1.053 131 I CA -2.979 58.438 61.300 0.195 0.000 1.048 131 I CB 1.417 39.496 38.000 0.133 0.000 1.264 131 I HN 0.200 nan 8.210 nan 0.000 0.498 132 P HA 0.002 nan 4.420 nan 0.000 0.258 132 P C 0.269 177.614 177.300 0.076 0.000 1.172 132 P CA 0.346 63.505 63.100 0.099 0.000 0.762 132 P CB 0.329 32.055 31.700 0.043 0.000 0.764 133 L N 3.224 124.497 121.223 0.084 0.000 2.376 133 L HA -0.139 4.201 4.340 -0.000 0.000 0.219 133 L C 2.085 179.006 176.870 0.084 0.000 1.133 133 L CA 1.652 56.545 54.840 0.090 0.000 0.816 133 L CB -0.851 41.246 42.059 0.064 0.000 0.933 133 L HN 0.359 nan 8.230 nan 0.000 0.449 134 S N -1.473 114.151 115.700 -0.126 0.000 2.555 134 S HA -0.007 4.463 4.470 -0.000 0.000 0.230 134 S C 1.921 176.507 174.600 -0.024 0.000 0.978 134 S CA 0.483 58.465 58.200 -0.363 0.000 0.934 134 S CB -0.584 62.099 63.200 -0.862 0.000 0.766 134 S HN 0.383 nan 8.310 nan 0.000 0.533 135 G N 1.014 109.833 108.800 0.033 0.000 2.848 135 G HA2 0.368 4.327 3.960 -0.000 0.000 0.208 135 G HA3 0.368 4.327 3.960 -0.000 0.000 0.208 135 G C 0.498 175.478 174.900 0.134 0.000 1.152 135 G CA 0.082 45.259 45.100 0.129 0.000 0.789 135 G HN 0.657 nan 8.290 nan 0.000 0.531 136 G N 0.046 108.887 108.800 0.068 0.000 2.377 136 G HA2 0.420 4.379 3.960 -0.000 0.000 0.316 136 G HA3 0.420 4.379 3.960 -0.000 0.000 0.316 136 G C 0.687 175.493 174.900 -0.156 0.000 1.115 136 G CA -0.668 44.420 45.100 -0.020 0.000 0.952 136 G HN 0.151 nan 8.290 nan 0.000 0.441 137 I N 1.933 122.248 120.570 -0.425 0.000 2.394 137 I HA -0.130 4.040 4.170 -0.000 0.000 0.251 137 I C 2.058 178.034 176.117 -0.236 0.000 1.136 137 I CA 1.549 62.475 61.300 -0.623 0.000 1.425 137 I CB 0.224 37.700 38.000 -0.874 0.000 1.079 137 I HN 0.564 nan 8.210 nan 0.000 0.425 138 D N 0.150 120.458 120.400 -0.153 0.000 2.224 138 D HA -0.137 4.503 4.640 -0.000 0.000 0.205 138 D C 2.050 178.367 176.300 0.028 0.000 0.965 138 D CA 0.881 54.842 54.000 -0.064 0.000 0.852 138 D CB -0.775 39.983 40.800 -0.070 0.000 0.947 138 D HN 0.278 nan 8.370 nan 0.000 0.494 139 V N 0.628 120.560 119.914 0.029 0.000 2.323 139 V HA -0.194 3.925 4.120 -0.000 0.000 0.244 139 V C 2.787 178.996 176.094 0.192 0.000 1.041 139 V CA 1.113 63.465 62.300 0.086 0.000 1.025 139 V CB -0.329 31.549 31.823 0.091 0.000 0.656 139 V HN 0.117 nan 8.190 nan 0.000 0.451 140 V N 0.438 120.472 119.914 0.199 0.000 2.287 140 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 140 V C 2.662 178.890 176.094 0.223 0.000 1.053 140 V CA 2.290 64.763 62.300 0.289 0.000 1.027 140 V CB -1.069 30.908 31.823 0.257 0.000 0.646 140 V HN 0.570 nan 8.190 nan 0.000 0.447 141 A N -1.009 121.898 122.820 0.146 0.000 1.968 141 A HA -0.221 4.098 4.320 -0.000 0.000 0.217 141 A C 2.059 179.732 177.584 0.148 0.000 1.169 141 A CA 1.783 53.899 52.037 0.132 0.000 0.638 141 A CB -0.796 18.230 19.000 0.042 0.000 0.812 141 A HN 0.777 nan 8.150 nan 0.000 0.446 142 H N -0.302 118.795 119.070 0.045 0.000 2.319 142 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 142 H C 1.959 177.265 175.328 -0.036 0.000 1.092 142 H CA 1.933 57.985 56.048 0.006 0.000 1.302 142 H CB 0.134 29.916 29.762 0.033 0.000 1.373 142 H HN 0.353 nan 8.280 nan 0.000 0.497 143 E N 0.528 120.933 120.200 0.342 0.000 2.072 143 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 143 E C 2.562 179.240 176.600 0.129 0.000 0.985 143 E CA 0.692 57.302 56.400 0.350 0.000 0.801 143 E CB -0.233 29.669 29.700 0.336 0.000 0.750 143 E HN 0.544 nan 8.360 nan 0.000 0.452 144 L N 0.819 122.081 121.223 0.064 0.000 2.131 144 L HA -0.147 4.192 4.340 -0.000 0.000 0.210 144 L C 2.306 179.030 176.870 -0.244 0.000 1.092 144 L CA 1.171 55.951 54.840 -0.100 0.000 0.759 144 L CB -0.362 41.731 42.059 0.056 0.000 0.903 144 L HN 0.107 nan 8.230 nan 0.000 0.435 145 T N -2.344 112.128 114.554 -0.137 0.000 2.962 145 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 145 T C 1.707 176.256 174.700 -0.251 0.000 1.088 145 T CA 0.685 62.684 62.100 -0.168 0.000 1.127 145 T CB -0.242 68.604 68.868 -0.037 0.000 0.883 145 T HN 0.336 nan 8.240 nan 0.000 0.493 146 H N 1.012 119.967 119.070 -0.191 0.000 2.423 146 H HA 0.170 4.726 4.556 -0.000 0.000 0.297 146 H C 2.537 177.660 175.328 -0.342 0.000 1.075 146 H CA 1.131 57.107 56.048 -0.121 0.000 1.342 146 H CB -0.427 29.404 29.762 0.116 0.000 1.395 146 H HN 0.406 nan 8.280 nan 0.000 0.530 147 A N 0.517 122.859 122.820 -0.797 0.000 1.898 147 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 147 A C 2.819 180.246 177.584 -0.262 0.000 1.181 147 A CA 1.413 52.821 52.037 -1.049 0.000 0.620 147 A CB -0.778 16.966 19.000 -2.093 0.000 0.819 147 A HN 0.204 nan 8.150 nan 0.000 0.442 148 V N -0.239 119.513 119.914 -0.271 0.000 2.255 148 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 148 V C 2.753 178.816 176.094 -0.052 0.000 1.051 148 V CA 2.558 64.758 62.300 -0.167 0.000 1.018 148 V CB -1.359 30.238 31.823 -0.376 0.000 0.641 148 V HN 0.597 nan 8.190 nan 0.000 0.445 149 T N -0.423 114.094 114.554 -0.062 0.000 2.720 149 T HA -0.219 4.130 4.350 -0.000 0.000 0.268 149 T C 1.659 176.373 174.700 0.023 0.000 1.037 149 T CA 1.775 63.866 62.100 -0.016 0.000 1.144 149 T CB -0.438 68.438 68.868 0.013 0.000 0.864 149 T HN 0.468 nan 8.240 nan 0.000 0.444 150 D N 0.098 120.541 120.400 0.073 0.000 2.149 150 D HA -0.062 4.578 4.640 -0.000 0.000 0.198 150 D C 1.518 177.791 176.300 -0.046 0.000 0.990 150 D CA 1.127 55.164 54.000 0.062 0.000 0.839 150 D CB -0.273 40.608 40.800 0.136 0.000 0.948 150 D HN 0.490 nan 8.370 nan 0.000 0.460 151 Y N 0.036 120.359 120.300 0.038 0.000 2.523 151 Y HA 0.009 4.559 4.550 -0.001 0.000 0.279 151 Y C 2.103 177.994 175.900 -0.015 0.000 1.139 151 Y CA 0.828 58.951 58.100 0.038 0.000 1.296 151 Y CB 0.224 38.720 38.460 0.061 0.000 1.045 151 Y HN 0.047 nan 8.280 nan 0.000 0.538 152 T N -4.556 110.037 114.554 0.065 0.000 3.066 152 T HA 0.333 4.683 4.350 -0.000 0.000 0.176 152 T C 2.153 176.831 174.700 -0.036 0.000 0.826 152 T CA 0.364 62.456 62.100 -0.014 0.000 1.280 152 T CB -0.802 68.011 68.868 -0.091 0.000 2.214 152 T HN -0.083 nan 8.240 nan 0.000 0.399 153 A N 1.211 124.000 122.820 -0.052 0.000 1.940 153 A HA 0.372 4.692 4.320 -0.000 0.000 0.219 153 A C 2.167 179.733 177.584 -0.030 0.000 1.176 153 A CA 1.935 53.948 52.037 -0.040 0.000 0.631 153 A CB -1.732 17.248 19.000 -0.032 0.000 0.814 153 A HN 2.088 nan 8.150 nan 0.000 0.446 154 G N -1.491 107.291 108.800 -0.030 0.000 2.182 154 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.248 154 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.248 154 G C -0.019 174.853 174.900 -0.047 0.000 1.042 154 G CA 0.169 45.252 45.100 -0.028 0.000 0.775 154 G HN 0.528 nan 8.290 nan 0.000 0.501 155 L N 0.668 121.841 121.223 -0.083 0.000 2.559 155 L HA 0.245 4.585 4.340 -0.000 0.000 0.274 155 L C 1.794 178.551 176.870 -0.188 0.000 1.205 155 L CA -0.121 54.652 54.840 -0.111 0.000 0.907 155 L CB 0.272 42.264 42.059 -0.111 0.000 1.153 155 L HN 0.454 nan 8.230 nan 0.000 0.490 156 I N 0.238 120.756 120.570 -0.088 0.000 2.882 156 I HA 0.022 4.191 4.170 -0.000 0.000 0.286 156 I C -0.343 175.728 176.117 -0.076 0.000 1.139 156 I CA -0.236 61.044 61.300 -0.033 0.000 1.379 156 I CB 0.316 38.334 38.000 0.031 0.000 1.410 156 I HN 0.363 nan 8.210 nan 0.000 0.594 157 Y N 3.724 124.033 120.300 0.015 0.000 2.960 157 Y HA 0.253 4.803 4.550 -0.000 0.000 0.393 157 Y C 0.308 176.215 175.900 0.011 0.000 1.118 157 Y CA -0.093 58.011 58.100 0.006 0.000 1.850 157 Y CB -0.369 38.079 38.460 -0.020 0.000 1.827 157 Y HN 0.628 nan 8.280 nan 0.000 0.463 158 Q N -1.487 118.373 119.800 0.100 0.000 2.702 158 Q HA 0.340 4.680 4.340 -0.000 0.000 0.289 158 Q C -0.654 175.377 176.000 0.053 0.000 0.923 158 Q CA -1.100 54.754 55.803 0.083 0.000 0.787 158 Q CB 1.235 30.020 28.738 0.078 0.000 1.476 158 Q HN 0.205 nan 8.270 nan 0.000 0.402 159 N N 0.645 119.374 118.700 0.048 0.000 1.249 159 N HA -0.292 4.448 4.740 -0.000 0.000 0.100 159 N C 0.582 176.094 175.510 0.004 0.000 0.804 159 N CA 1.590 54.648 53.050 0.014 0.000 0.834 159 N CB -0.744 37.738 38.487 -0.009 0.000 0.912 159 N HN 0.875 nan 8.380 nan 0.000 0.683 160 E N 0.262 120.423 120.200 -0.064 0.000 2.153 160 E HA -0.066 4.283 4.350 -0.000 0.000 0.194 160 E C 1.728 178.410 176.600 0.135 0.000 0.988 160 E CA 1.507 57.849 56.400 -0.096 0.000 0.811 160 E CB -0.116 29.396 29.700 -0.315 0.000 0.746 160 E HN 0.461 nan 8.360 nan 0.000 0.466 161 S N 0.296 116.043 115.700 0.078 0.000 2.402 161 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 161 S C 2.072 176.704 174.600 0.054 0.000 1.021 161 S CA 0.876 59.125 58.200 0.082 0.000 0.974 161 S CB -0.309 62.907 63.200 0.026 0.000 0.800 161 S HN 0.432 nan 8.310 nan 0.000 0.484 162 G N 1.557 110.380 108.800 0.039 0.000 2.408 162 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.217 162 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.217 162 G C 1.544 176.493 174.900 0.081 0.000 1.150 162 G CA 0.763 45.871 45.100 0.014 0.000 0.776 162 G HN 0.587 nan 8.290 nan 0.000 0.542 163 A N 0.714 123.638 122.820 0.173 0.000 1.930 163 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 163 A C 2.375 180.116 177.584 0.261 0.000 1.175 163 A CA 1.130 53.324 52.037 0.261 0.000 0.627 163 A CB -0.312 18.962 19.000 0.458 0.000 0.815 163 A HN 0.378 nan 8.150 nan 0.000 0.443 164 I N -0.057 120.688 120.570 0.292 0.000 2.226 164 I HA -0.266 3.903 4.170 -0.000 0.000 0.245 164 I C 2.516 178.710 176.117 0.129 0.000 1.100 164 I CA 1.361 62.778 61.300 0.194 0.000 1.374 164 I CB -0.459 37.663 38.000 0.203 0.000 1.057 164 I HN 0.393 nan 8.210 nan 0.000 0.413 165 N N 1.012 119.760 118.700 0.080 0.000 2.036 165 N HA -0.234 4.505 4.740 -0.000 0.000 0.195 165 N C 1.767 177.349 175.510 0.121 0.000 1.037 165 N CA 1.694 54.769 53.050 0.040 0.000 0.855 165 N CB -0.090 38.310 38.487 -0.145 0.000 1.033 165 N HN 0.265 nan 8.380 nan 0.000 0.423 166 E N 0.595 120.893 120.200 0.164 0.000 2.077 166 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 166 E C 1.907 178.585 176.600 0.131 0.000 0.989 166 E CA 1.023 57.548 56.400 0.208 0.000 0.800 166 E CB -0.517 29.292 29.700 0.182 0.000 0.746 166 E HN 0.466 nan 8.360 nan 0.000 0.452 167 A N 1.553 124.441 122.820 0.112 0.000 1.902 167 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 167 A C 2.215 179.810 177.584 0.018 0.000 1.181 167 A CA 1.065 53.142 52.037 0.067 0.000 0.623 167 A CB -0.466 18.561 19.000 0.044 0.000 0.818 167 A HN 0.137 nan 8.150 nan 0.000 0.443 168 I N 0.087 120.693 120.570 0.059 0.000 2.208 168 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 168 I C 2.564 178.724 176.117 0.072 0.000 1.097 168 I CA 1.702 63.074 61.300 0.120 0.000 1.363 168 I CB -1.444 36.680 38.000 0.206 0.000 1.051 168 I HN 0.229 nan 8.210 nan 0.000 0.413 169 S N 0.489 116.093 115.700 -0.159 0.000 2.382 169 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 169 S C 1.582 176.064 174.600 -0.197 0.000 1.027 169 S CA 1.256 59.166 58.200 -0.483 0.000 0.991 169 S CB -0.141 62.136 63.200 -1.539 0.000 0.823 169 S HN 0.421 nan 8.310 nan 0.000 0.469 170 D N 1.207 121.622 120.400 0.026 0.000 2.117 170 D HA 0.026 4.666 4.640 -0.000 0.000 0.198 170 D C 1.827 178.134 176.300 0.012 0.000 0.982 170 D CA 0.669 54.768 54.000 0.164 0.000 0.828 170 D CB -0.285 40.614 40.800 0.164 0.000 0.967 170 D HN 0.343 nan 8.370 nan 0.000 0.464 171 I N -0.036 120.476 120.570 -0.098 0.000 2.142 171 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 171 I C 2.036 177.922 176.117 -0.384 0.000 1.078 171 I CA 0.981 62.107 61.300 -0.289 0.000 1.343 171 I CB -0.210 37.462 38.000 -0.547 0.000 1.046 171 I HN -0.091 nan 8.210 nan 0.000 0.405 172 F N 0.816 120.723 119.950 -0.072 0.000 2.259 172 F HA -0.037 4.489 4.527 -0.001 0.000 0.298 172 F C 2.483 178.177 175.800 -0.178 0.000 1.088 172 F CA 1.243 59.176 58.000 -0.111 0.000 1.358 172 F CB -1.207 37.804 39.000 0.017 0.000 1.040 172 F HN 0.007 nan 8.300 nan 0.000 0.505 173 G N -0.968 107.856 108.800 0.040 0.000 2.418 173 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 173 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 173 G C 1.775 176.620 174.900 -0.091 0.000 1.158 173 G CA 1.545 46.650 45.100 0.009 0.000 0.771 173 G HN 0.284 nan 8.290 nan 0.000 0.545 174 T N 1.271 115.755 114.554 -0.115 0.000 2.737 174 T HA -0.001 4.348 4.350 -0.000 0.000 0.265 174 T C 2.438 177.039 174.700 -0.165 0.000 1.038 174 T CA 0.819 62.811 62.100 -0.179 0.000 1.144 174 T CB -0.202 68.528 68.868 -0.229 0.000 0.866 174 T HN 0.152 nan 8.240 nan 0.000 0.434 175 L N 0.769 121.853 121.223 -0.231 0.000 2.131 175 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 175 L C 2.589 179.276 176.870 -0.305 0.000 1.092 175 L CA 0.779 55.489 54.840 -0.217 0.000 0.759 175 L CB -0.655 41.270 42.059 -0.223 0.000 0.903 175 L HN 0.152 nan 8.230 nan 0.000 0.435 176 V N -0.103 119.526 119.914 -0.476 0.000 2.427 176 V HA -0.268 3.851 4.120 -0.000 0.000 0.248 176 V C 2.468 178.490 176.094 -0.119 0.000 1.051 176 V CA 1.842 63.884 62.300 -0.430 0.000 1.048 176 V CB -0.346 31.255 31.823 -0.371 0.000 0.666 176 V HN 0.498 nan 8.190 nan 0.000 0.456 177 E N -0.341 119.764 120.200 -0.158 0.000 2.110 177 E HA -0.227 4.122 4.350 -0.000 0.000 0.193 177 E C 2.041 178.508 176.600 -0.222 0.000 0.988 177 E CA 1.496 57.774 56.400 -0.203 0.000 0.804 177 E CB -0.151 29.376 29.700 -0.288 0.000 0.745 177 E HN 0.593 nan 8.360 nan 0.000 0.458 178 F N -0.620 119.226 119.950 -0.173 0.000 2.206 178 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 178 F C 2.151 177.936 175.800 -0.024 0.000 1.090 178 F CA 1.194 59.119 58.000 -0.126 0.000 1.323 178 F CB -0.416 38.488 39.000 -0.160 0.000 1.028 178 F HN 0.159 nan 8.300 nan 0.000 0.492 179 Y N 0.534 120.876 120.300 0.070 0.000 2.224 179 Y HA -0.142 4.408 4.550 -0.001 0.000 0.289 179 Y C 2.176 178.105 175.900 0.049 0.000 1.146 179 Y CA 1.237 59.384 58.100 0.079 0.000 1.182 179 Y CB -0.485 38.044 38.460 0.115 0.000 0.983 179 Y HN -0.035 nan 8.280 nan 0.000 0.524 180 A N -0.156 122.673 122.820 0.014 0.000 2.169 180 A HA 0.007 4.327 4.320 -0.000 0.000 0.212 180 A C 1.122 178.663 177.584 -0.073 0.000 1.153 180 A CA 0.768 52.767 52.037 -0.063 0.000 0.756 180 A CB -0.531 18.503 19.000 0.057 0.000 0.813 180 A HN 0.604 nan 8.150 nan 0.000 0.471 181 N N -0.659 117.995 118.700 -0.076 0.000 2.735 181 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 181 N C -0.427 175.026 175.510 -0.095 0.000 1.083 181 N CA 0.834 53.834 53.050 -0.083 0.000 0.703 181 N CB -1.510 36.944 38.487 -0.054 0.000 1.005 181 N HN 0.558 nan 8.380 nan 0.000 0.550 182 K N 1.395 121.723 120.400 -0.119 0.000 2.155 182 K HA 0.091 4.411 4.320 -0.000 0.000 0.240 182 K C 0.006 176.517 176.600 -0.147 0.000 1.193 182 K CA -0.331 55.896 56.287 -0.101 0.000 1.104 182 K CB -0.363 32.081 32.500 -0.094 0.000 1.558 182 K HN 0.254 nan 8.250 nan 0.000 0.313 183 N N 2.165 120.785 118.700 -0.132 0.000 2.669 183 N HA -0.136 4.603 4.740 -0.000 0.000 0.266 183 N C -2.572 172.787 175.510 -0.251 0.000 1.024 183 N CA 0.437 53.401 53.050 -0.143 0.000 0.766 183 N CB -0.613 37.817 38.487 -0.096 0.000 0.898 183 N HN 0.395 nan 8.380 nan 0.000 0.548 184 P HA 0.249 nan 4.420 nan 0.000 0.274 184 P C -0.086 176.802 177.300 -0.686 0.000 1.231 184 P CA 0.258 62.864 63.100 -0.822 0.000 0.790 184 P CB 0.862 31.580 31.700 -1.637 0.000 0.951 185 D N -0.717 119.289 120.400 -0.657 0.000 2.851 185 D HA 0.247 4.886 4.640 -0.000 0.000 0.339 185 D C -1.193 174.984 176.300 -0.204 0.000 1.347 185 D CA -0.587 53.271 54.000 -0.237 0.000 0.888 185 D CB -0.165 40.600 40.800 -0.057 0.000 1.431 185 D HN 0.233 nan 8.370 nan 0.000 0.509 186 W N 0.199 121.572 121.300 0.122 0.000 3.015 186 W HA 0.361 5.021 4.660 -0.000 0.000 0.429 186 W C -0.066 176.480 176.519 0.046 0.000 0.976 186 W CA -0.404 57.021 57.345 0.133 0.000 2.086 186 W CB 0.552 30.113 29.460 0.169 0.000 1.125 186 W HN 0.062 nan 8.180 nan 0.000 0.721 187 E N 0.611 120.898 120.200 0.145 0.000 2.232 187 E HA 0.422 4.772 4.350 -0.000 0.000 0.265 187 E C -0.237 176.390 176.600 0.045 0.000 1.001 187 E CA -0.736 55.731 56.400 0.110 0.000 0.870 187 E CB 2.289 32.046 29.700 0.096 0.000 1.175 187 E HN -0.213 nan 8.360 nan 0.000 0.407 188 I N 0.275 120.853 120.570 0.013 0.000 2.436 188 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 188 I C 0.980 177.061 176.117 -0.060 0.000 1.010 188 I CA -0.232 61.055 61.300 -0.021 0.000 1.098 188 I CB 0.731 38.721 38.000 -0.016 0.000 1.266 188 I HN 0.795 nan 8.210 nan 0.000 0.434 189 G N 5.185 113.970 108.800 -0.025 0.000 2.136 189 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 189 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 189 G C 0.878 175.816 174.900 0.065 0.000 0.989 189 G CA 0.487 45.604 45.100 0.028 0.000 0.682 189 G HN 0.768 nan 8.290 nan 0.000 0.522 190 E N 0.508 120.728 120.200 0.034 0.000 2.274 190 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 190 E C 1.167 177.812 176.600 0.074 0.000 0.996 190 E CA 1.353 57.793 56.400 0.066 0.000 0.840 190 E CB -0.206 29.521 29.700 0.044 0.000 0.772 190 E HN 0.400 nan 8.360 nan 0.000 0.491 191 D N 1.077 121.511 120.400 0.057 0.000 2.277 191 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 191 D C 1.844 178.202 176.300 0.096 0.000 0.962 191 D CA 1.389 55.422 54.000 0.055 0.000 0.865 191 D CB 0.568 41.384 40.800 0.026 0.000 0.939 191 D HN 0.329 nan 8.370 nan 0.000 0.510 192 V N -2.767 117.244 119.914 0.162 0.000 3.477 192 V HA 0.238 4.358 4.120 -0.000 0.000 0.297 192 V C 0.221 176.493 176.094 0.296 0.000 1.433 192 V CA -0.650 61.790 62.300 0.233 0.000 1.052 192 V CB -0.731 31.264 31.823 0.286 0.000 0.895 192 V HN -0.118 nan 8.190 nan 0.000 0.438 193 Y N 3.428 123.736 120.300 0.013 0.000 2.299 193 Y HA 0.471 5.020 4.550 -0.001 0.000 0.326 193 Y C 1.224 176.983 175.900 -0.235 0.000 1.164 193 Y CA 0.102 58.027 58.100 -0.292 0.000 1.234 193 Y CB 0.885 39.174 38.460 -0.286 0.000 1.219 193 Y HN 0.582 nan 8.280 nan 0.000 0.497 194 T N 5.232 119.302 114.554 -0.806 0.000 2.528 194 T HA -0.130 4.219 4.350 -0.000 0.000 0.498 194 T C -1.855 172.688 174.700 -0.261 0.000 0.801 194 T CA 0.101 61.853 62.100 -0.579 0.000 2.620 194 T CB -1.068 67.347 68.868 -0.755 0.000 1.643 194 T HN 0.685 nan 8.240 nan 0.000 0.454 195 P HA -0.073 nan 4.420 nan 0.000 0.219 195 P C 1.771 179.031 177.300 -0.065 0.000 1.146 195 P CA 1.600 64.660 63.100 -0.067 0.000 0.808 195 P CB -0.482 31.203 31.700 -0.025 0.000 0.779 196 G N -0.809 107.939 108.800 -0.087 0.000 2.744 196 G HA2 0.083 4.042 3.960 -0.000 0.000 0.211 196 G HA3 0.083 4.042 3.960 -0.000 0.000 0.211 196 G C 0.698 175.557 174.900 -0.069 0.000 1.143 196 G CA 0.010 45.069 45.100 -0.069 0.000 0.788 196 G HN 0.266 nan 8.290 nan 0.000 0.534 197 I N 0.952 121.470 120.570 -0.088 0.000 2.410 197 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 197 I C -0.393 175.703 176.117 -0.035 0.000 1.009 197 I CA -0.489 60.773 61.300 -0.064 0.000 1.111 197 I CB 2.157 40.102 38.000 -0.091 0.000 1.262 197 I HN -0.181 nan 8.210 nan 0.000 0.443 198 S N 3.319 119.012 115.700 -0.011 0.000 2.601 198 S HA 0.523 4.993 4.470 -0.000 0.000 0.271 198 S C 1.042 175.659 174.600 0.028 0.000 1.305 198 S CA 0.612 58.816 58.200 0.007 0.000 1.022 198 S CB 1.419 64.623 63.200 0.006 0.000 0.940 198 S HN 1.079 nan 8.310 nan 0.000 0.525 199 G N 2.023 110.849 108.800 0.043 0.000 2.205 199 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.261 199 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.261 199 G C -0.094 174.875 174.900 0.115 0.000 0.980 199 G CA 0.471 45.610 45.100 0.065 0.000 0.632 199 G HN 0.779 nan 8.290 nan 0.000 0.533 200 D N 0.177 120.661 120.400 0.139 0.000 2.564 200 D HA 0.805 5.445 4.640 -0.000 0.000 0.273 200 D C 0.532 176.950 176.300 0.197 0.000 1.192 200 D CA 0.204 54.348 54.000 0.240 0.000 1.080 200 D CB 1.126 42.074 40.800 0.247 0.000 1.160 200 D HN 1.165 nan 8.370 nan 0.000 0.607 201 S N -2.316 113.428 115.700 0.073 0.000 2.656 201 S HA 0.219 4.688 4.470 -0.000 0.000 0.265 201 S C 0.202 174.345 174.600 -0.762 0.000 1.132 201 S CA -0.770 57.336 58.200 -0.157 0.000 0.819 201 S CB 0.502 63.668 63.200 -0.057 0.000 1.119 201 S HN 0.240 nan 8.310 nan 0.000 0.476 202 L N 0.739 121.478 121.223 -0.807 0.000 2.044 202 L HA 0.391 4.731 4.340 -0.000 0.000 0.205 202 L C 1.102 177.601 176.870 -0.618 0.000 1.075 202 L CA 1.754 56.071 54.840 -0.871 0.000 0.747 202 L CB -0.813 40.936 42.059 -0.517 0.000 0.903 202 L HN 0.705 nan 8.230 nan 0.000 0.435 203 R N -2.435 117.863 120.500 -0.335 0.000 2.764 203 R HA 0.478 4.818 4.340 -0.000 0.000 0.270 203 R C -1.076 175.314 176.300 0.150 0.000 1.014 203 R CA -0.544 55.532 56.100 -0.041 0.000 0.904 203 R CB 1.888 32.205 30.300 0.028 0.000 1.236 203 R HN -0.102 nan 8.270 nan 0.000 0.466 204 S N 0.775 116.632 115.700 0.263 0.000 2.532 204 S HA 0.331 4.801 4.470 -0.000 0.000 0.299 204 S C 0.526 175.178 174.600 0.086 0.000 1.105 204 S CA -0.633 57.676 58.200 0.183 0.000 1.018 204 S CB 1.328 64.601 63.200 0.122 0.000 1.021 204 S HN 0.666 nan 8.310 nan 0.000 0.483 205 M N 2.942 122.599 119.600 0.094 0.000 2.388 205 M HA 0.005 4.484 4.480 -0.000 0.000 0.265 205 M C 2.107 178.288 176.300 -0.199 0.000 1.088 205 M CA 0.941 56.274 55.300 0.054 0.000 1.134 205 M CB -0.221 32.541 32.600 0.270 0.000 1.384 205 M HN 0.807 nan 8.290 nan 0.000 0.447 206 S N -1.045 114.415 115.700 -0.400 0.000 2.446 206 S HA -0.042 4.428 4.470 -0.000 0.000 0.225 206 S C 0.550 174.765 174.600 -0.642 0.000 1.016 206 S CA 0.651 58.168 58.200 -1.138 0.000 0.943 206 S CB 0.031 62.561 63.200 -1.117 0.000 0.786 206 S HN 0.382 nan 8.310 nan 0.000 0.508 207 D N 0.983 121.188 120.400 -0.324 0.000 2.668 207 D HA 0.389 5.029 4.640 -0.000 0.000 0.247 207 D C -2.541 173.689 176.300 -0.115 0.000 1.268 207 D CA -1.951 51.923 54.000 -0.210 0.000 0.842 207 D CB 1.356 42.038 40.800 -0.197 0.000 1.399 207 D HN -0.082 nan 8.370 nan 0.000 0.530 208 P HA -0.086 nan 4.420 nan 0.000 0.218 208 P C 1.210 178.534 177.300 0.040 0.000 1.148 208 P CA 1.052 64.174 63.100 0.035 0.000 0.822 208 P CB 0.272 32.011 31.700 0.065 0.000 0.784 209 A N 0.186 123.016 122.820 0.018 0.000 2.121 209 A HA -0.187 4.132 4.320 -0.000 0.000 0.218 209 A C 2.236 179.785 177.584 -0.058 0.000 1.154 209 A CA 1.433 53.483 52.037 0.022 0.000 0.679 209 A CB -1.173 17.855 19.000 0.046 0.000 0.795 209 A HN 0.199 nan 8.150 nan 0.000 0.458 210 K N -1.199 119.093 120.400 -0.180 0.000 2.113 210 K HA -0.202 4.117 4.320 -0.000 0.000 0.208 210 K C 0.612 176.936 176.600 -0.461 0.000 1.047 210 K CA 1.844 57.901 56.287 -0.384 0.000 0.928 210 K CB -0.307 31.840 32.500 -0.589 0.000 0.716 210 K HN 0.518 nan 8.250 nan 0.000 0.446 211 Y N -0.596 119.710 120.300 0.010 0.000 2.555 211 Y HA 0.307 4.856 4.550 -0.000 0.000 0.259 211 Y C 1.151 177.062 175.900 0.018 0.000 1.179 211 Y CA -0.056 58.050 58.100 0.011 0.000 1.230 211 Y CB 0.993 39.451 38.460 -0.002 0.000 1.146 211 Y HN 0.350 nan 8.280 nan 0.000 0.526 212 G N -0.345 108.518 108.800 0.105 0.000 2.157 212 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 212 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 212 G C -0.202 174.758 174.900 0.101 0.000 0.979 212 G CA -0.011 45.144 45.100 0.091 0.000 0.650 212 G HN 0.262 nan 8.290 nan 0.000 0.529 213 D N 1.416 121.888 120.400 0.120 0.000 2.294 213 D HA 0.483 5.123 4.640 -0.000 0.000 0.250 213 D C -1.954 174.427 176.300 0.136 0.000 1.058 213 D CA -1.196 52.879 54.000 0.125 0.000 0.950 213 D CB 1.387 42.269 40.800 0.137 0.000 1.158 213 D HN 0.156 nan 8.370 nan 0.000 0.453 214 P HA 0.105 nan 4.420 nan 0.000 0.271 214 P C -0.257 177.170 177.300 0.212 0.000 1.218 214 P CA -0.187 63.025 63.100 0.187 0.000 0.780 214 P CB 0.776 32.592 31.700 0.195 0.000 0.901 215 D N -0.579 119.990 120.400 0.282 0.000 2.535 215 D HA 0.103 4.742 4.640 -0.000 0.000 0.229 215 D C 0.036 176.640 176.300 0.507 0.000 1.238 215 D CA 0.055 54.253 54.000 0.331 0.000 0.824 215 D CB -0.262 40.738 40.800 0.335 0.000 1.045 215 D HN 0.415 nan 8.370 nan 0.000 0.500 216 H N -0.743 118.487 119.070 0.267 0.000 3.085 216 H HA 0.059 4.614 4.556 -0.000 0.000 0.356 216 H C -0.818 174.628 175.328 0.197 0.000 1.178 216 H CA -0.546 55.620 56.048 0.195 0.000 1.214 216 H CB 1.109 30.824 29.762 -0.079 0.000 1.881 216 H HN -0.184 nan 8.280 nan 0.000 0.538 217 Y N 3.274 123.456 120.300 -0.197 0.000 2.256 217 Y HA -0.250 4.300 4.550 -0.000 0.000 0.288 217 Y C 2.495 178.490 175.900 0.159 0.000 1.155 217 Y CA 2.519 60.648 58.100 0.048 0.000 1.203 217 Y CB 0.043 38.500 38.460 -0.005 0.000 0.980 217 Y HN 0.594 nan 8.280 nan 0.000 0.530 218 S N -0.774 115.177 115.700 0.419 0.000 2.474 218 S HA -0.136 4.333 4.470 -0.000 0.000 0.235 218 S C 1.426 176.063 174.600 0.063 0.000 0.997 218 S CA 1.072 59.383 58.200 0.185 0.000 0.949 218 S CB -0.374 62.915 63.200 0.149 0.000 0.766 218 S HN 0.521 nan 8.310 nan 0.000 0.517 219 K N 1.497 121.959 120.400 0.103 0.000 2.397 219 K HA 0.160 4.480 4.320 -0.000 0.000 0.202 219 K C 0.516 177.156 176.600 0.066 0.000 1.022 219 K CA -0.389 55.944 56.287 0.076 0.000 1.141 219 K CB 0.288 32.861 32.500 0.122 0.000 0.857 219 K HN 0.555 nan 8.250 nan 0.000 0.514 220 R N 0.559 121.049 120.500 -0.017 0.000 2.734 220 R HA -0.022 4.318 4.340 -0.000 0.000 0.266 220 R C -0.592 175.723 176.300 0.026 0.000 1.044 220 R CA -0.251 55.841 56.100 -0.012 0.000 1.128 220 R CB 0.108 30.287 30.300 -0.201 0.000 1.010 220 R HN -0.055 nan 8.270 nan 0.000 0.461 221 Y N 1.933 122.221 120.300 -0.021 0.000 2.359 221 Y HA 0.086 4.635 4.550 -0.000 0.000 0.334 221 Y C 0.633 176.509 175.900 -0.040 0.000 1.058 221 Y CA 0.299 58.393 58.100 -0.010 0.000 1.244 221 Y CB 1.221 39.698 38.460 0.029 0.000 1.187 221 Y HN 0.826 nan 8.280 nan 0.000 0.510 222 T N 1.349 115.464 114.554 -0.732 0.000 3.044 222 T HA 0.374 4.724 4.350 -0.000 0.000 0.260 222 T C 0.916 175.212 174.700 -0.673 0.000 1.019 222 T CA 0.141 61.909 62.100 -0.555 0.000 0.921 222 T CB -0.207 68.471 68.868 -0.316 0.000 1.053 222 T HN 0.718 nan 8.240 nan 0.000 0.533 223 G N 1.777 109.816 108.800 -1.269 0.000 2.485 223 G HA2 0.380 4.340 3.960 -0.000 0.000 0.260 223 G HA3 0.380 4.340 3.960 -0.000 0.000 0.260 223 G C 1.006 175.805 174.900 -0.169 0.000 1.459 223 G CA 0.417 45.189 45.100 -0.547 0.000 1.060 223 G HN 0.385 nan 8.290 nan 0.000 0.546 224 T N -2.658 111.951 114.554 0.092 0.000 2.985 224 T HA 0.217 4.567 4.350 -0.000 0.000 0.254 224 T C 0.840 175.664 174.700 0.206 0.000 1.021 224 T CA -0.085 62.092 62.100 0.129 0.000 0.957 224 T CB 0.199 69.108 68.868 0.069 0.000 1.047 224 T HN 0.327 nan 8.240 nan 0.000 0.511 225 Q N 1.920 121.896 119.800 0.294 0.000 2.454 225 Q HA 0.146 4.486 4.340 -0.000 0.000 0.247 225 Q C 0.085 176.184 176.000 0.164 0.000 1.028 225 Q CA 0.464 56.370 55.803 0.172 0.000 0.910 225 Q CB 0.199 28.989 28.738 0.088 0.000 1.276 225 Q HN 0.488 nan 8.270 nan 0.000 0.489 226 D N 0.786 121.252 120.400 0.110 0.000 2.746 226 D HA -0.232 4.407 4.640 -0.000 0.000 0.236 226 D C -0.964 175.430 176.300 0.155 0.000 1.129 226 D CA 1.076 55.161 54.000 0.141 0.000 0.691 226 D CB -1.712 39.164 40.800 0.128 0.000 1.077 226 D HN 0.923 nan 8.370 nan 0.000 0.432 227 N N -0.961 117.816 118.700 0.129 0.000 2.727 227 N HA -0.170 4.569 4.740 -0.000 0.000 0.249 227 N C 0.814 176.397 175.510 0.122 0.000 1.048 227 N CA 1.367 54.483 53.050 0.111 0.000 0.714 227 N CB -1.130 37.420 38.487 0.105 0.000 0.959 227 N HN 0.950 nan 8.380 nan 0.000 0.544 228 G N -1.647 107.250 108.800 0.162 0.000 2.149 228 G HA2 0.071 4.030 3.960 -0.000 0.000 0.235 228 G HA3 0.071 4.030 3.960 -0.000 0.000 0.235 228 G C 0.782 175.838 174.900 0.260 0.000 1.018 228 G CA 0.511 45.713 45.100 0.171 0.000 0.728 228 G HN 1.539 nan 8.290 nan 0.000 0.508 229 G N -2.313 106.669 108.800 0.304 0.000 2.165 229 G HA2 0.000 3.960 3.960 -0.000 0.000 0.226 229 G HA3 0.000 3.960 3.960 -0.000 0.000 0.226 229 G C 1.670 176.679 174.900 0.181 0.000 1.035 229 G CA 1.402 46.670 45.100 0.280 0.000 0.744 229 G HN 2.148 nan 8.290 nan 0.000 0.501 230 V N -3.141 116.840 119.914 0.111 0.000 2.490 230 V HA -0.075 4.045 4.120 -0.000 0.000 0.250 230 V C 2.015 178.082 176.094 -0.044 0.000 1.061 230 V CA 2.606 64.919 62.300 0.022 0.000 1.064 230 V CB -0.671 31.125 31.823 -0.045 0.000 0.670 230 V HN 0.521 nan 8.190 nan 0.000 0.461 231 H N -0.622 118.537 119.070 0.148 0.000 2.563 231 H HA 0.401 4.956 4.556 -0.000 0.000 0.264 231 H C 1.916 177.310 175.328 0.111 0.000 0.957 231 H CA 1.150 57.278 56.048 0.134 0.000 1.173 231 H CB 0.154 29.969 29.762 0.089 0.000 1.420 231 H HN 0.420 nan 8.280 nan 0.000 0.551 232 I N -0.102 120.588 120.570 0.201 0.000 2.556 232 I HA -0.103 4.066 4.170 -0.000 0.000 0.251 232 I C 1.376 177.609 176.117 0.193 0.000 1.105 232 I CA 0.425 61.815 61.300 0.151 0.000 1.436 232 I CB 0.113 38.148 38.000 0.059 0.000 1.139 232 I HN 0.152 nan 8.210 nan 0.000 0.438 233 N N 0.714 119.556 118.700 0.236 0.000 2.494 233 N HA -0.076 4.664 4.740 -0.000 0.000 0.182 233 N C 1.891 177.624 175.510 0.371 0.000 1.076 233 N CA 1.120 54.360 53.050 0.318 0.000 0.908 233 N CB -0.105 38.574 38.487 0.319 0.000 0.967 233 N HN 0.327 nan 8.380 nan 0.000 0.449 234 S N -0.863 114.998 115.700 0.268 0.000 2.447 234 S HA -0.040 4.429 4.470 -0.000 0.000 0.233 234 S C 2.121 176.807 174.600 0.143 0.000 1.006 234 S CA 0.926 59.247 58.200 0.202 0.000 0.957 234 S CB -0.748 62.558 63.200 0.176 0.000 0.773 234 S HN 0.291 nan 8.310 nan 0.000 0.507 235 G N 2.308 111.204 108.800 0.159 0.000 2.469 235 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.220 235 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.220 235 G C 1.327 176.283 174.900 0.094 0.000 1.136 235 G CA 1.077 46.249 45.100 0.121 0.000 0.759 235 G HN 0.600 nan 8.290 nan 0.000 0.562 236 I N 0.648 121.301 120.570 0.139 0.000 2.226 236 I HA -0.126 4.043 4.170 -0.000 0.000 0.245 236 I C 2.404 178.492 176.117 -0.047 0.000 1.100 236 I CA 0.572 61.938 61.300 0.110 0.000 1.374 236 I CB -0.120 38.047 38.000 0.280 0.000 1.057 236 I HN 0.078 nan 8.210 nan 0.000 0.413 237 I N 0.626 121.115 120.570 -0.134 0.000 2.406 237 I HA -0.173 3.997 4.170 -0.000 0.000 0.249 237 I C 2.115 178.153 176.117 -0.132 0.000 1.122 237 I CA 1.254 62.446 61.300 -0.180 0.000 1.431 237 I CB -1.562 36.324 38.000 -0.190 0.000 1.087 237 I HN 0.275 nan 8.210 nan 0.000 0.424 238 N N 1.454 120.115 118.700 -0.065 0.000 2.166 238 N HA -0.218 4.522 4.740 -0.000 0.000 0.186 238 N C 1.837 177.307 175.510 -0.066 0.000 1.019 238 N CA 1.174 54.198 53.050 -0.043 0.000 0.856 238 N CB -0.260 38.243 38.487 0.027 0.000 0.993 238 N HN 0.285 nan 8.380 nan 0.000 0.426 239 K N 1.037 121.386 120.400 -0.086 0.000 2.148 239 K HA 0.112 4.431 4.320 -0.000 0.000 0.204 239 K C 1.736 178.235 176.600 -0.169 0.000 1.050 239 K CA 1.085 57.290 56.287 -0.136 0.000 0.942 239 K CB -0.341 32.065 32.500 -0.157 0.000 0.724 239 K HN 0.095 nan 8.250 nan 0.000 0.446 240 A N 0.610 123.295 122.820 -0.226 0.000 1.898 240 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 240 A C 2.380 179.774 177.584 -0.316 0.000 1.181 240 A CA 1.807 53.626 52.037 -0.363 0.000 0.620 240 A CB -1.038 17.544 19.000 -0.696 0.000 0.819 240 A HN 0.418 nan 8.150 nan 0.000 0.442 241 A N -1.468 121.190 122.820 -0.271 0.000 1.933 241 A HA -0.108 4.211 4.320 -0.000 0.000 0.218 241 A C 2.136 179.574 177.584 -0.244 0.000 1.175 241 A CA 1.640 53.507 52.037 -0.283 0.000 0.628 241 A CB -0.814 17.939 19.000 -0.411 0.000 0.814 241 A HN 0.775 nan 8.150 nan 0.000 0.444 242 Y N 0.452 120.530 120.300 -0.371 0.000 2.181 242 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 242 Y C 1.858 177.436 175.900 -0.536 0.000 1.146 242 Y CA 1.840 59.546 58.100 -0.657 0.000 1.164 242 Y CB -0.241 37.848 38.460 -0.617 0.000 0.982 242 Y HN 0.209 nan 8.280 nan 0.000 0.515 243 L N -0.434 120.578 121.223 -0.351 0.000 2.093 243 L HA -0.188 4.151 4.340 -0.000 0.000 0.208 243 L C 2.401 179.077 176.870 -0.323 0.000 1.085 243 L CA 1.118 55.752 54.840 -0.342 0.000 0.755 243 L CB -0.463 41.492 42.059 -0.174 0.000 0.904 243 L HN 0.273 nan 8.230 nan 0.000 0.435 244 I N -1.053 119.364 120.570 -0.255 0.000 2.226 244 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 244 I C 2.812 178.809 176.117 -0.200 0.000 1.100 244 I CA 1.399 62.603 61.300 -0.161 0.000 1.374 244 I CB -0.230 37.739 38.000 -0.051 0.000 1.057 244 I HN 0.217 nan 8.210 nan 0.000 0.413 245 S N -0.072 115.456 115.700 -0.286 0.000 2.335 245 S HA -0.163 4.307 4.470 -0.000 0.000 0.217 245 S C 1.967 176.349 174.600 -0.364 0.000 1.032 245 S CA 1.251 59.289 58.200 -0.270 0.000 0.985 245 S CB 0.036 63.103 63.200 -0.222 0.000 0.896 245 S HN 0.347 nan 8.310 nan 0.000 0.445 246 Q N 0.162 119.575 119.800 -0.645 0.000 2.373 246 Q HA 0.329 4.669 4.340 -0.000 0.000 0.210 246 Q C 1.252 176.974 176.000 -0.464 0.000 0.913 246 Q CA 0.703 56.114 55.803 -0.653 0.000 0.911 246 Q CB -0.200 27.801 28.738 -1.229 0.000 1.040 246 Q HN 0.636 nan 8.270 nan 0.000 0.521 247 G N -0.300 108.249 108.800 -0.420 0.000 2.795 247 G HA2 0.190 4.149 3.960 -0.000 0.000 0.664 247 G HA3 0.190 4.149 3.960 -0.000 0.000 0.664 247 G C 0.050 174.834 174.900 -0.192 0.000 1.381 247 G CA -0.029 44.925 45.100 -0.243 0.000 0.853 247 G HN 0.759 nan 8.290 nan 0.000 0.545 248 G N -2.291 106.453 108.800 -0.093 0.000 2.369 248 G HA2 0.626 4.586 3.960 -0.000 0.000 0.307 248 G HA3 0.626 4.586 3.960 -0.000 0.000 0.307 248 G C -0.728 174.176 174.900 0.007 0.000 1.327 248 G CA 0.537 45.618 45.100 -0.033 0.000 0.963 248 G HN 1.753 nan 8.290 nan 0.000 0.590 249 T N 0.345 114.920 114.554 0.034 0.000 2.792 249 T HA 0.632 4.982 4.350 -0.000 0.000 0.280 249 T C -1.082 173.685 174.700 0.111 0.000 0.990 249 T CA -0.220 61.914 62.100 0.056 0.000 0.960 249 T CB 1.291 70.172 68.868 0.023 0.000 0.939 249 T HN 0.812 nan 8.240 nan 0.000 0.439 250 H N 1.844 120.919 119.070 0.009 0.000 2.744 250 H HA 0.336 4.892 4.556 -0.000 0.000 0.339 250 H C -0.805 174.584 175.328 0.103 0.000 1.004 250 H CA -1.026 55.024 56.048 0.004 0.000 1.257 250 H CB 0.172 29.976 29.762 0.070 0.000 1.552 250 H HN 0.693 nan 8.280 nan 0.000 0.522 251 Y N 3.115 123.193 120.300 -0.370 0.000 3.225 251 Y HA -0.259 4.291 4.550 -0.001 0.000 0.211 251 Y C 1.662 177.506 175.900 -0.093 0.000 1.223 251 Y CA 1.720 59.669 58.100 -0.252 0.000 1.284 251 Y CB -1.485 36.801 38.460 -0.290 0.000 1.367 251 Y HN 1.105 nan 8.280 nan 0.000 0.566 252 G N -2.111 106.703 108.800 0.023 0.000 2.184 252 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.264 252 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.264 252 G C -0.074 174.859 174.900 0.055 0.000 0.975 252 G CA 0.016 45.137 45.100 0.036 0.000 0.642 252 G HN 0.634 nan 8.290 nan 0.000 0.536 253 V N 1.205 121.171 119.914 0.085 0.000 2.427 253 V HA 0.670 4.790 4.120 -0.000 0.000 0.286 253 V C 0.486 176.625 176.094 0.074 0.000 1.034 253 V CA -0.259 62.093 62.300 0.086 0.000 0.893 253 V CB 1.768 33.661 31.823 0.117 0.000 0.982 253 V HN 0.285 nan 8.190 nan 0.000 0.452 254 S N 3.438 119.165 115.700 0.046 0.000 2.489 254 S HA 0.706 5.176 4.470 -0.000 0.000 0.291 254 S C -0.445 174.164 174.600 0.015 0.000 1.151 254 S CA -0.495 57.721 58.200 0.027 0.000 1.082 254 S CB 1.652 64.860 63.200 0.013 0.000 1.019 254 S HN 0.484 nan 8.310 nan 0.000 0.492 255 V N 3.604 123.514 119.914 -0.005 0.000 2.531 255 V HA 0.373 4.492 4.120 -0.000 0.000 0.301 255 V C -0.361 175.699 176.094 -0.057 0.000 1.034 255 V CA -0.824 61.458 62.300 -0.030 0.000 0.865 255 V CB 1.827 33.622 31.823 -0.047 0.000 0.995 255 V HN 0.662 nan 8.190 nan 0.000 0.424 256 V N 3.910 123.791 119.914 -0.055 0.000 2.488 256 V HA 0.478 4.598 4.120 -0.000 0.000 0.277 256 V C 1.156 177.190 176.094 -0.099 0.000 1.046 256 V CA 0.006 62.264 62.300 -0.070 0.000 0.986 256 V CB 1.249 33.039 31.823 -0.054 0.000 0.989 256 V HN 0.994 nan 8.190 nan 0.000 0.475 257 G N 3.822 112.546 108.800 -0.127 0.000 2.483 257 G HA2 0.419 4.379 3.960 -0.000 0.000 0.248 257 G HA3 0.419 4.379 3.960 -0.000 0.000 0.248 257 G C 0.547 175.368 174.900 -0.130 0.000 1.248 257 G CA -0.318 44.684 45.100 -0.163 0.000 0.838 257 G HN 0.991 nan 8.290 nan 0.000 0.566 258 I N -0.644 119.848 120.570 -0.130 0.000 4.154 258 I HA 0.555 4.725 4.170 -0.000 0.000 0.334 258 I C 0.817 176.869 176.117 -0.108 0.000 1.371 258 I CA 0.028 61.254 61.300 -0.123 0.000 1.110 258 I CB -0.091 37.822 38.000 -0.146 0.000 1.085 258 I HN 0.948 nan 8.210 nan 0.000 0.398 259 G N 1.851 110.586 108.800 -0.109 0.000 2.663 259 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 259 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 259 G C 0.039 174.906 174.900 -0.055 0.000 1.288 259 G CA -0.242 44.807 45.100 -0.085 0.000 0.836 259 G HN 0.265 nan 8.290 nan 0.000 0.584 260 R N -0.367 120.098 120.500 -0.059 0.000 2.093 260 R HA 0.006 4.345 4.340 -0.000 0.000 0.224 260 R C 2.050 178.351 176.300 0.001 0.000 1.101 260 R CA 1.564 57.632 56.100 -0.053 0.000 0.979 260 R CB -0.199 29.978 30.300 -0.205 0.000 0.877 260 R HN 0.589 nan 8.270 nan 0.000 0.441 261 D N 0.776 121.181 120.400 0.008 0.000 2.097 261 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 261 D C 1.647 178.012 176.300 0.109 0.000 0.989 261 D CA 1.412 55.446 54.000 0.055 0.000 0.827 261 D CB -0.007 40.814 40.800 0.036 0.000 0.966 261 D HN 0.162 nan 8.370 nan 0.000 0.456 262 K N 0.072 120.525 120.400 0.087 0.000 2.148 262 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 262 K C 2.061 178.778 176.600 0.195 0.000 1.050 262 K CA 0.210 56.584 56.287 0.145 0.000 0.942 262 K CB -0.123 32.363 32.500 -0.023 0.000 0.724 262 K HN 0.033 nan 8.250 nan 0.000 0.446 263 L N 1.076 122.377 121.223 0.130 0.000 2.012 263 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 263 L C 2.130 179.158 176.870 0.264 0.000 1.073 263 L CA 2.193 57.137 54.840 0.173 0.000 0.748 263 L CB -1.004 41.085 42.059 0.051 0.000 0.891 263 L HN 0.182 nan 8.230 nan 0.000 0.431 264 G N -0.980 107.954 108.800 0.224 0.000 2.422 264 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 264 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 264 G C 1.681 176.941 174.900 0.600 0.000 1.146 264 G CA 0.868 46.203 45.100 0.391 0.000 0.769 264 G HN 0.439 nan 8.290 nan 0.000 0.547 265 K N -0.223 120.449 120.400 0.454 0.000 2.103 265 K HA 0.126 4.445 4.320 -0.000 0.000 0.204 265 K C 2.416 179.261 176.600 0.408 0.000 1.052 265 K CA 0.632 57.178 56.287 0.432 0.000 0.945 265 K CB -0.167 32.521 32.500 0.314 0.000 0.722 265 K HN 0.309 nan 8.250 nan 0.000 0.443 266 I N 0.001 120.807 120.570 0.394 0.000 2.179 266 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 266 I C 1.907 178.180 176.117 0.261 0.000 1.088 266 I CA 1.396 62.878 61.300 0.302 0.000 1.357 266 I CB -0.182 37.992 38.000 0.291 0.000 1.051 266 I HN 0.034 nan 8.210 nan 0.000 0.409 267 F N -0.467 119.649 119.950 0.275 0.000 2.259 267 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 267 F C 2.402 178.417 175.800 0.359 0.000 1.088 267 F CA 1.266 59.437 58.000 0.284 0.000 1.358 267 F CB -0.633 38.492 39.000 0.210 0.000 1.040 267 F HN 0.024 nan 8.300 nan 0.000 0.505 268 Y N 0.778 121.371 120.300 0.489 0.000 2.200 268 Y HA -0.211 4.338 4.550 -0.001 0.000 0.290 268 Y C 2.701 178.648 175.900 0.078 0.000 1.137 268 Y CA 1.764 59.968 58.100 0.174 0.000 1.163 268 Y CB -0.382 38.017 38.460 -0.102 0.000 0.988 268 Y HN -0.077 nan 8.280 nan 0.000 0.518 269 R N 0.161 120.762 120.500 0.169 0.000 2.073 269 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 269 R C 2.390 178.666 176.300 -0.040 0.000 1.134 269 R CA 1.426 57.544 56.100 0.030 0.000 0.952 269 R CB -0.612 29.760 30.300 0.120 0.000 0.850 269 R HN 0.401 nan 8.270 nan 0.000 0.433 270 A N 0.951 123.798 122.820 0.045 0.000 1.908 270 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 270 A C 2.050 179.628 177.584 -0.010 0.000 1.181 270 A CA 1.445 53.520 52.037 0.063 0.000 0.627 270 A CB -0.646 18.302 19.000 -0.085 0.000 0.818 270 A HN 0.412 nan 8.150 nan 0.000 0.445 271 L N 0.277 121.472 121.223 -0.047 0.000 2.056 271 L HA -0.088 4.251 4.340 -0.000 0.000 0.207 271 L C 2.479 179.223 176.870 -0.210 0.000 1.078 271 L CA 2.797 57.584 54.840 -0.089 0.000 0.749 271 L CB -0.621 41.390 42.059 -0.081 0.000 0.901 271 L HN 0.519 nan 8.230 nan 0.000 0.433 272 T N -4.609 109.724 114.554 -0.368 0.000 3.081 272 T HA 0.070 4.420 4.350 -0.000 0.000 0.250 272 T C 1.440 175.960 174.700 -0.300 0.000 1.100 272 T CA 0.288 62.162 62.100 -0.376 0.000 1.038 272 T CB 0.112 68.635 68.868 -0.575 0.000 0.962 272 T HN 0.403 nan 8.240 nan 0.000 0.516 273 Q N -1.093 118.499 119.800 -0.346 0.000 2.254 273 Q HA 0.242 4.582 4.340 -0.000 0.000 0.259 273 Q C 0.410 176.081 176.000 -0.548 0.000 0.815 273 Q CA 0.347 55.842 55.803 -0.514 0.000 0.961 273 Q CB 0.637 28.843 28.738 -0.887 0.000 1.140 273 Q HN 0.605 nan 8.270 nan 0.000 0.502 274 Y N -0.241 120.010 120.300 -0.081 0.000 2.423 274 Y HA 0.316 4.866 4.550 -0.000 0.000 0.257 274 Y C 0.838 176.699 175.900 -0.065 0.000 1.087 274 Y CA -0.354 57.704 58.100 -0.071 0.000 1.258 274 Y CB 0.936 39.348 38.460 -0.081 0.000 1.237 274 Y HN -0.120 nan 8.280 nan 0.000 0.517 275 L N 1.191 122.453 121.223 0.064 0.000 2.418 275 L HA 0.376 4.715 4.340 -0.000 0.000 0.265 275 L C 0.709 177.585 176.870 0.009 0.000 1.143 275 L CA -0.161 54.698 54.840 0.032 0.000 0.809 275 L CB 1.035 43.106 42.059 0.019 0.000 1.124 275 L HN 0.144 nan 8.230 nan 0.000 0.456 276 T N -1.786 112.774 114.554 0.010 0.000 2.858 276 T HA 0.428 4.778 4.350 -0.000 0.000 0.285 276 T C -2.288 172.410 174.700 -0.003 0.000 1.052 276 T CA -1.788 60.312 62.100 0.000 0.000 1.009 276 T CB 1.827 70.698 68.868 0.004 0.000 1.241 276 T HN 0.209 nan 8.240 nan 0.000 0.542 277 P HA 0.010 nan 4.420 nan 0.000 0.218 277 P C 1.143 178.440 177.300 -0.004 0.000 1.149 277 P CA 1.236 64.330 63.100 -0.010 0.000 0.817 277 P CB -0.098 31.599 31.700 -0.006 0.000 0.785 278 T N -5.441 109.115 114.554 0.003 0.000 3.215 278 T HA 0.275 4.624 4.350 -0.000 0.000 0.271 278 T C 0.476 175.186 174.700 0.017 0.000 1.012 278 T CA -0.411 61.694 62.100 0.009 0.000 0.899 278 T CB -0.742 68.129 68.868 0.006 0.000 1.089 278 T HN -0.211 nan 8.240 nan 0.000 0.552 279 S N 3.784 119.498 115.700 0.023 0.000 2.560 279 S HA 0.321 4.791 4.470 -0.000 0.000 0.284 279 S C 0.604 175.245 174.600 0.068 0.000 1.327 279 S CA -0.562 57.659 58.200 0.035 0.000 1.055 279 S CB 0.205 63.428 63.200 0.039 0.000 0.868 279 S HN 0.883 nan 8.310 nan 0.000 0.506 280 N N 0.754 119.496 118.700 0.070 0.000 2.671 280 N HA 0.398 5.138 4.740 -0.000 0.000 0.303 280 N C 0.315 175.968 175.510 0.239 0.000 1.277 280 N CA -0.898 52.221 53.050 0.115 0.000 0.933 280 N CB -0.255 38.254 38.487 0.036 0.000 1.190 280 N HN 0.284 nan 8.380 nan 0.000 0.600 281 F N -0.452 119.507 119.950 0.014 0.000 2.134 281 F HA -0.063 4.464 4.527 -0.001 0.000 0.299 281 F C 2.691 178.412 175.800 -0.133 0.000 1.097 281 F CA 1.009 59.002 58.000 -0.011 0.000 1.264 281 F CB -1.153 37.853 39.000 0.010 0.000 1.001 281 F HN 0.596 nan 8.300 nan 0.000 0.479 282 S N -0.501 115.220 115.700 0.035 0.000 2.382 282 S HA -0.216 4.253 4.470 -0.000 0.000 0.228 282 S C 1.862 176.384 174.600 -0.130 0.000 1.027 282 S CA 1.407 59.545 58.200 -0.102 0.000 0.991 282 S CB -0.189 62.955 63.200 -0.094 0.000 0.823 282 S HN 0.504 nan 8.310 nan 0.000 0.469 283 Q N -0.076 119.682 119.800 -0.071 0.000 2.389 283 Q HA 0.144 4.484 4.340 -0.000 0.000 0.204 283 Q C 1.967 177.891 176.000 -0.127 0.000 0.944 283 Q CA 0.542 56.288 55.803 -0.095 0.000 0.908 283 Q CB -0.142 28.569 28.738 -0.045 0.000 1.002 283 Q HN 0.460 nan 8.270 nan 0.000 0.493 284 L N 1.054 122.213 121.223 -0.106 0.000 2.046 284 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 284 L C 2.295 178.913 176.870 -0.420 0.000 1.077 284 L CA 1.799 56.543 54.840 -0.160 0.000 0.747 284 L CB -0.336 41.702 42.059 -0.035 0.000 0.896 284 L HN 0.073 nan 8.230 nan 0.000 0.432 285 R N -0.412 119.690 120.500 -0.664 0.000 2.073 285 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 285 R C 2.143 178.104 176.300 -0.564 0.000 1.134 285 R CA 1.490 56.932 56.100 -1.095 0.000 0.952 285 R CB -0.475 29.210 30.300 -1.026 0.000 0.850 285 R HN 0.475 nan 8.270 nan 0.000 0.433 286 A N 0.815 123.413 122.820 -0.370 0.000 1.933 286 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 286 A C 2.373 179.776 177.584 -0.302 0.000 1.175 286 A CA 1.729 53.599 52.037 -0.280 0.000 0.628 286 A CB -0.738 18.132 19.000 -0.217 0.000 0.814 286 A HN 0.579 nan 8.150 nan 0.000 0.444 287 A N -0.304 122.346 122.820 -0.284 0.000 1.898 287 A HA 0.201 4.521 4.320 -0.000 0.000 0.216 287 A C 2.466 179.905 177.584 -0.242 0.000 1.181 287 A CA 1.974 53.852 52.037 -0.264 0.000 0.620 287 A CB -0.876 18.063 19.000 -0.101 0.000 0.819 287 A HN 1.022 nan 8.150 nan 0.000 0.442 288 A N -0.731 121.920 122.820 -0.282 0.000 1.929 288 A HA 0.116 4.436 4.320 -0.000 0.000 0.216 288 A C 2.181 179.685 177.584 -0.133 0.000 1.176 288 A CA 1.466 53.354 52.037 -0.247 0.000 0.628 288 A CB -0.713 18.124 19.000 -0.272 0.000 0.816 288 A HN 0.326 nan 8.150 nan 0.000 0.444 289 V N -0.056 119.759 119.914 -0.165 0.000 2.343 289 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 289 V C 2.747 178.774 176.094 -0.111 0.000 1.051 289 V CA 2.350 64.589 62.300 -0.102 0.000 1.036 289 V CB -0.689 31.060 31.823 -0.122 0.000 0.654 289 V HN 0.708 nan 8.190 nan 0.000 0.451 290 Q N 0.379 120.051 119.800 -0.214 0.000 2.124 290 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 290 Q C 2.294 178.215 176.000 -0.132 0.000 0.977 290 Q CA 2.250 57.894 55.803 -0.265 0.000 0.850 290 Q CB -0.421 27.962 28.738 -0.592 0.000 0.901 290 Q HN 0.610 nan 8.270 nan 0.000 0.429 291 S N 0.046 115.714 115.700 -0.053 0.000 2.368 291 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 291 S C 1.924 176.571 174.600 0.077 0.000 1.030 291 S CA 1.005 59.273 58.200 0.114 0.000 0.999 291 S CB -0.592 62.682 63.200 0.123 0.000 0.844 291 S HN 0.606 nan 8.310 nan 0.000 0.459 292 A N 1.257 124.130 122.820 0.088 0.000 1.930 292 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 292 A C 2.318 179.989 177.584 0.145 0.000 1.175 292 A CA 1.943 54.102 52.037 0.203 0.000 0.627 292 A CB -1.285 17.832 19.000 0.195 0.000 0.815 292 A HN 0.462 nan 8.150 nan 0.000 0.443 293 T N 0.456 115.046 114.554 0.060 0.000 2.708 293 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 293 T C 1.531 176.233 174.700 0.004 0.000 1.037 293 T CA 1.611 63.730 62.100 0.032 0.000 1.146 293 T CB -0.468 68.395 68.868 -0.009 0.000 0.865 293 T HN 0.487 nan 8.240 nan 0.000 0.435 294 D N 1.166 121.565 120.400 -0.001 0.000 2.116 294 D HA -0.056 4.583 4.640 -0.000 0.000 0.193 294 D C 2.110 178.350 176.300 -0.100 0.000 0.998 294 D CA 0.969 54.960 54.000 -0.014 0.000 0.836 294 D CB -0.403 40.421 40.800 0.040 0.000 0.951 294 D HN 0.333 nan 8.370 nan 0.000 0.449 295 L N -1.185 119.908 121.223 -0.216 0.000 2.131 295 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 295 L C 1.525 177.984 176.870 -0.685 0.000 1.087 295 L CA 0.895 55.407 54.840 -0.548 0.000 0.767 295 L CB -0.119 41.388 42.059 -0.920 0.000 0.917 295 L HN 0.069 nan 8.230 nan 0.000 0.441 296 Y N -0.824 119.496 120.300 0.032 0.000 2.471 296 Y HA 0.497 5.047 4.550 -0.000 0.000 0.249 296 Y C 0.982 176.892 175.900 0.016 0.000 1.116 296 Y CA -0.166 57.949 58.100 0.024 0.000 1.240 296 Y CB 0.549 39.024 38.460 0.025 0.000 1.251 296 Y HN 0.064 nan 8.280 nan 0.000 0.527 297 G N 0.443 109.299 108.800 0.093 0.000 2.788 297 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 297 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 297 G C 0.600 175.538 174.900 0.064 0.000 1.147 297 G CA -0.225 44.914 45.100 0.064 0.000 0.755 297 G HN 0.381 nan 8.290 nan 0.000 0.634 298 S N -0.840 114.881 115.700 0.035 0.000 2.507 298 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 298 S C 1.879 176.495 174.600 0.026 0.000 0.988 298 S CA 2.074 60.289 58.200 0.024 0.000 0.944 298 S CB -0.089 63.115 63.200 0.007 0.000 0.762 298 S HN 2.223 nan 8.310 nan 0.000 0.526 299 T N -0.042 114.530 114.554 0.031 0.000 3.174 299 T HA 0.356 4.705 4.350 -0.000 0.000 0.269 299 T C 0.483 175.202 174.700 0.031 0.000 1.017 299 T CA -0.084 62.031 62.100 0.025 0.000 0.899 299 T CB -0.257 68.622 68.868 0.018 0.000 1.077 299 T HN 0.434 nan 8.240 nan 0.000 0.552 300 S N 0.588 116.317 115.700 0.048 0.000 2.614 300 S HA 0.258 4.728 4.470 -0.000 0.000 0.265 300 S C 1.256 175.866 174.600 0.016 0.000 1.303 300 S CA -0.560 57.667 58.200 0.046 0.000 1.000 300 S CB 1.505 64.767 63.200 0.103 0.000 0.935 300 S HN 0.242 nan 8.310 nan 0.000 0.551 301 Q N 0.641 120.433 119.800 -0.013 0.000 2.167 301 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 301 Q C 1.562 177.533 176.000 -0.047 0.000 0.970 301 Q CA 1.953 57.737 55.803 -0.032 0.000 0.855 301 Q CB -0.533 28.175 28.738 -0.049 0.000 0.911 301 Q HN 0.859 nan 8.270 nan 0.000 0.438 302 E N -0.810 119.339 120.200 -0.084 0.000 2.051 302 E HA -0.139 4.210 4.350 -0.000 0.000 0.192 302 E C 1.961 178.567 176.600 0.011 0.000 0.991 302 E CA 1.516 57.852 56.400 -0.106 0.000 0.799 302 E CB -0.311 29.204 29.700 -0.308 0.000 0.748 302 E HN 0.190 nan 8.360 nan 0.000 0.449 303 V N 0.954 120.900 119.914 0.054 0.000 2.343 303 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 303 V C 2.211 178.329 176.094 0.040 0.000 1.051 303 V CA 1.816 64.152 62.300 0.060 0.000 1.036 303 V CB -0.848 31.010 31.823 0.057 0.000 0.654 303 V HN 0.370 nan 8.190 nan 0.000 0.451 304 A N -0.513 122.321 122.820 0.023 0.000 1.902 304 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 304 A C 2.481 180.079 177.584 0.023 0.000 1.181 304 A CA 2.326 54.374 52.037 0.019 0.000 0.623 304 A CB -0.668 18.336 19.000 0.007 0.000 0.818 304 A HN 0.510 nan 8.150 nan 0.000 0.443 305 S N -0.572 115.133 115.700 0.009 0.000 2.383 305 S HA -0.092 4.378 4.470 -0.000 0.000 0.227 305 S C 1.878 176.499 174.600 0.035 0.000 1.026 305 S CA 1.239 59.439 58.200 0.001 0.000 0.981 305 S CB -0.363 62.817 63.200 -0.034 0.000 0.818 305 S HN 0.348 nan 8.310 nan 0.000 0.472 306 V N 2.041 122.001 119.914 0.076 0.000 2.295 306 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 306 V C 2.263 178.497 176.094 0.234 0.000 1.049 306 V CA 1.675 64.076 62.300 0.169 0.000 1.024 306 V CB -0.550 31.381 31.823 0.179 0.000 0.648 306 V HN 0.425 nan 8.190 nan 0.000 0.447 307 K N -0.560 119.925 120.400 0.141 0.000 2.026 307 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 307 K C 2.362 179.039 176.600 0.129 0.000 1.048 307 K CA 1.387 57.752 56.287 0.131 0.000 0.929 307 K CB -0.251 32.286 32.500 0.061 0.000 0.713 307 K HN 0.410 nan 8.250 nan 0.000 0.439 308 Q N 0.164 120.013 119.800 0.082 0.000 2.096 308 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 308 Q C 2.253 178.290 176.000 0.062 0.000 0.982 308 Q CA 1.679 57.519 55.803 0.063 0.000 0.850 308 Q CB -0.334 28.424 28.738 0.034 0.000 0.901 308 Q HN 0.346 nan 8.270 nan 0.000 0.422 309 A N 0.264 123.098 122.820 0.023 0.000 1.877 309 A HA -0.164 4.155 4.320 -0.000 0.000 0.216 309 A C 1.925 179.453 177.584 -0.094 0.000 1.186 309 A CA 1.335 53.326 52.037 -0.077 0.000 0.620 309 A CB -0.886 17.997 19.000 -0.195 0.000 0.822 309 A HN 0.277 nan 8.150 nan 0.000 0.443 310 F N 0.526 120.484 119.950 0.014 0.000 2.186 310 F HA -0.129 4.398 4.527 -0.001 0.000 0.299 310 F C 2.060 177.855 175.800 -0.009 0.000 1.090 310 F CA 1.556 59.550 58.000 -0.010 0.000 1.307 310 F CB -0.337 38.645 39.000 -0.031 0.000 1.019 310 F HN 0.200 nan 8.300 nan 0.000 0.489 311 D N 0.032 120.536 120.400 0.174 0.000 2.144 311 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 311 D C 2.346 178.720 176.300 0.124 0.000 0.984 311 D CA 1.381 55.450 54.000 0.115 0.000 0.834 311 D CB -0.540 40.318 40.800 0.095 0.000 0.955 311 D HN 0.228 nan 8.370 nan 0.000 0.465 312 A N 0.452 123.357 122.820 0.141 0.000 1.972 312 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 312 A C 2.151 179.926 177.584 0.318 0.000 1.169 312 A CA 1.634 53.813 52.037 0.236 0.000 0.635 312 A CB -0.398 18.750 19.000 0.246 0.000 0.810 312 A HN 0.251 nan 8.150 nan 0.000 0.446 313 V N -4.096 115.908 119.914 0.150 0.000 3.596 313 V HA 0.553 4.672 4.120 -0.000 0.000 0.289 313 V C 1.179 177.029 176.094 -0.407 0.000 1.336 313 V CA 0.545 62.858 62.300 0.021 0.000 1.137 313 V CB -0.819 31.028 31.823 0.040 0.000 0.966 313 V HN 1.454 nan 8.190 nan 0.000 0.428 314 G N 0.030 108.663 108.800 -0.278 0.000 2.136 314 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.242 314 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.242 314 G C -0.032 174.792 174.900 -0.127 0.000 0.989 314 G CA 0.052 44.986 45.100 -0.276 0.000 0.682 314 G HN 0.844 nan 8.290 nan 0.000 0.522 315 V N 0.554 120.433 119.914 -0.059 0.000 2.350 315 V HA 0.582 4.702 4.120 -0.000 0.000 0.276 315 V C 0.542 176.588 176.094 -0.081 0.000 1.028 315 V CA -0.321 61.904 62.300 -0.125 0.000 0.860 315 V CB 1.420 33.291 31.823 0.081 0.000 0.990 315 V HN 0.325 nan 8.190 nan 0.000 0.453 316 K N 0.000 120.313 120.400 -0.146 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 316 K CB 0.000 32.464 32.500 -0.059 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543