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 3d87_1_D DATA FIRST_RESID 1 DATA SEQUENCE IWELKKDVYV VELDWYPDAP GEMVVLTCDT PEEDGITWTL DQSSEVLGSG DATA SEQUENCE KTLTIQVKEF GDAGQYTCHK GGEVLSHSLL LLHKKEDGIW STDILKDQKE DATA SEQUENCE PKNKTFLRCE AKNYSGRFTC WWLTTISTDL TFSVKSSRGS SDPQGVTCGA DATA SEQUENCE ATLSAERVRG DNKEYEYSVE CQEDSACPAA EESLPIEVMV DAVHKLKYEQ DATA SEQUENCE YTSSFFIRDI IKPDPPKNLQ LKPLKNSRQV EVSWEYPDTW STPHSYFSLT DATA SEQUENCE FCVQVXXXXX XXXXDRVFTD KTSATVICRK NASISVRAQD RYYSSSWSEW DATA SEQUENCE ASVPC 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 0.000 176.236 176.117 0.198 0.000 1.063 1 I CA 0.000 61.368 61.300 0.113 0.000 1.566 1 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 2 W N 4.916 126.209 121.300 -0.011 0.000 3.039 2 W HA 0.604 5.263 4.660 -0.001 0.000 0.354 2 W C -1.523 175.057 176.519 0.102 0.000 1.206 2 W CA -0.913 56.447 57.345 0.026 0.000 1.134 2 W CB 0.802 30.229 29.460 -0.054 0.000 1.493 2 W HN 0.435 nan 8.180 nan 0.000 0.591 3 E N 0.993 121.298 120.200 0.175 0.000 2.197 3 E HA 0.229 4.579 4.350 -0.001 0.000 0.281 3 E C 0.242 176.756 176.600 -0.144 0.000 0.995 3 E CA -0.512 55.817 56.400 -0.119 0.000 0.808 3 E CB 2.035 31.697 29.700 -0.064 0.000 1.093 3 E HN 0.349 nan 8.360 nan 0.000 0.394 4 L N 4.730 125.698 121.223 -0.425 0.000 2.116 4 L HA 0.147 4.486 4.340 -0.001 0.000 0.200 4 L C 0.371 177.177 176.870 -0.106 0.000 1.084 4 L CA 1.628 56.332 54.840 -0.226 0.000 0.766 4 L CB -0.026 41.834 42.059 -0.331 0.000 0.930 4 L HN 0.358 nan 8.230 nan 0.000 0.453 5 K N -0.454 119.828 120.400 -0.197 0.000 2.158 5 K HA 0.335 4.654 4.320 -0.001 0.000 0.243 5 K C -0.776 175.684 176.600 -0.232 0.000 1.079 5 K CA -0.948 55.249 56.287 -0.151 0.000 0.920 5 K CB 0.806 33.227 32.500 -0.131 0.000 1.400 5 K HN -0.056 nan 8.250 nan 0.000 0.561 6 K N 0.664 120.954 120.400 -0.183 0.000 2.174 6 K HA 0.156 4.475 4.320 -0.001 0.000 0.275 6 K C -0.517 175.928 176.600 -0.258 0.000 1.015 6 K CA -0.068 56.100 56.287 -0.199 0.000 0.933 6 K CB 0.991 33.437 32.500 -0.090 0.000 1.025 6 K HN 0.529 nan 8.250 nan 0.000 0.463 7 D N -0.269 119.939 120.400 -0.321 0.000 2.758 7 D HA -0.157 4.482 4.640 -0.001 0.000 0.191 7 D C -0.804 175.267 176.300 -0.381 0.000 1.036 7 D CA 1.347 55.231 54.000 -0.194 0.000 1.030 7 D CB -0.853 39.948 40.800 0.001 0.000 1.109 7 D HN 0.319 nan 8.370 nan 0.000 0.430 8 V N 1.346 120.899 119.914 -0.603 0.000 2.357 8 V HA 0.420 4.539 4.120 -0.001 0.000 0.284 8 V C -0.278 175.379 176.094 -0.729 0.000 1.018 8 V CA -0.549 61.472 62.300 -0.465 0.000 0.841 8 V CB 0.923 32.578 31.823 -0.280 0.000 0.991 8 V HN -0.006 nan 8.190 nan 0.000 0.437 9 Y N 2.926 123.079 120.300 -0.244 0.000 2.524 9 Y HA 0.704 5.254 4.550 -0.001 0.000 0.344 9 Y C 0.108 175.665 175.900 -0.572 0.000 1.012 9 Y CA -1.051 56.797 58.100 -0.419 0.000 1.068 9 Y CB 1.935 40.219 38.460 -0.293 0.000 1.249 9 Y HN 0.309 nan 8.280 nan 0.000 0.468 10 V N 2.364 121.758 119.914 -0.867 0.000 2.732 10 V HA 0.550 4.669 4.120 -0.001 0.000 0.310 10 V C -0.785 174.995 176.094 -0.525 0.000 1.053 10 V CA -0.874 60.890 62.300 -0.893 0.000 0.957 10 V CB 1.987 32.883 31.823 -1.545 0.000 1.018 10 V HN 0.525 nan 8.190 nan 0.000 0.452 11 V N 3.294 123.079 119.914 -0.215 0.000 2.409 11 V HA 0.363 4.482 4.120 -0.001 0.000 0.290 11 V C -0.265 175.873 176.094 0.074 0.000 1.017 11 V CA -0.702 61.566 62.300 -0.052 0.000 0.841 11 V CB 1.717 33.507 31.823 -0.055 0.000 1.003 11 V HN 0.852 nan 8.190 nan 0.000 0.426 12 E N 5.269 125.559 120.200 0.149 0.000 2.129 12 E HA 0.234 4.583 4.350 -0.001 0.000 0.283 12 E C -0.932 175.760 176.600 0.152 0.000 1.080 12 E CA -0.602 55.916 56.400 0.196 0.000 0.867 12 E CB 1.631 31.439 29.700 0.180 0.000 1.056 12 E HN 0.250 nan 8.360 nan 0.000 0.404 13 L N 4.676 126.005 121.223 0.176 0.000 2.494 13 L HA 0.115 4.454 4.340 -0.001 0.000 0.251 13 L C 0.968 177.807 176.870 -0.051 0.000 1.119 13 L CA -0.018 54.890 54.840 0.113 0.000 1.026 13 L CB 0.018 42.171 42.059 0.157 0.000 1.370 13 L HN 0.414 nan 8.230 nan 0.000 0.426 14 D N 0.848 121.096 120.400 -0.254 0.000 2.264 14 D HA -0.193 4.446 4.640 -0.001 0.000 0.208 14 D C 0.890 176.755 176.300 -0.725 0.000 0.966 14 D CA 1.144 54.725 54.000 -0.699 0.000 0.864 14 D CB 0.402 40.536 40.800 -1.109 0.000 0.933 14 D HN 0.529 nan 8.370 nan 0.000 0.499 15 W N 0.502 121.763 121.300 -0.065 0.000 2.991 15 W HA 0.136 4.796 4.660 -0.001 0.000 0.391 15 W C 0.221 176.719 176.519 -0.036 0.000 1.054 15 W CA -1.196 56.112 57.345 -0.063 0.000 1.856 15 W CB -0.871 28.563 29.460 -0.043 0.000 1.132 15 W HN -0.117 nan 8.180 nan 0.000 0.601 16 Y N 5.742 126.042 120.300 -0.000 0.000 2.954 16 Y HA -0.126 4.423 4.550 -0.001 0.000 0.351 16 Y C -1.571 174.319 175.900 -0.017 0.000 1.282 16 Y CA 0.533 58.618 58.100 -0.024 0.000 1.614 16 Y CB 0.602 39.006 38.460 -0.092 0.000 1.183 16 Y HN -0.156 nan 8.280 nan 0.000 0.566 17 P HA 0.176 nan 4.420 nan 0.000 0.287 17 P C -1.443 175.707 177.300 -0.249 0.000 1.745 17 P CA -0.357 62.382 63.100 -0.602 0.000 1.243 17 P CB 0.482 31.411 31.700 -1.284 0.000 1.973 18 D N 0.778 121.127 120.400 -0.084 0.000 2.339 18 D HA 0.307 4.947 4.640 -0.001 0.000 0.245 18 D C 0.702 176.974 176.300 -0.046 0.000 1.115 18 D CA -0.126 53.836 54.000 -0.064 0.000 0.917 18 D CB 1.675 42.447 40.800 -0.046 0.000 1.192 18 D HN 0.152 nan 8.370 nan 0.000 0.428 19 A N 2.140 124.922 122.820 -0.063 0.000 2.425 19 A HA 0.265 4.585 4.320 -0.001 0.000 0.242 19 A C -1.349 176.194 177.584 -0.067 0.000 1.077 19 A CA -0.680 51.325 52.037 -0.054 0.000 0.781 19 A CB -0.036 18.929 19.000 -0.058 0.000 1.020 19 A HN 0.461 nan 8.150 nan 0.000 0.494 20 P HA 0.233 nan 4.420 nan 0.000 0.268 20 P C 0.918 178.224 177.300 0.010 0.000 1.329 20 P CA 0.842 63.927 63.100 -0.025 0.000 0.899 20 P CB 0.049 31.729 31.700 -0.033 0.000 1.378 21 G N 1.230 110.059 108.800 0.050 0.000 2.550 21 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.277 21 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.277 21 G C -0.613 174.359 174.900 0.120 0.000 1.190 21 G CA 0.012 45.173 45.100 0.102 0.000 0.971 21 G HN 0.418 nan 8.290 nan 0.000 0.559 22 E N -0.736 119.514 120.200 0.083 0.000 2.277 22 E HA 0.689 5.038 4.350 -0.001 0.000 0.266 22 E C 0.027 176.632 176.600 0.009 0.000 0.901 22 E CA -0.686 55.755 56.400 0.068 0.000 0.782 22 E CB 1.541 31.289 29.700 0.081 0.000 1.228 22 E HN 0.657 nan 8.360 nan 0.000 0.424 23 M N 4.141 123.737 119.600 -0.008 0.000 2.385 23 M HA 0.352 4.831 4.480 -0.001 0.000 0.346 23 M C -1.557 174.693 176.300 -0.083 0.000 1.180 23 M CA -0.649 54.622 55.300 -0.048 0.000 1.154 23 M CB 0.409 32.984 32.600 -0.041 0.000 1.251 23 M HN 0.196 nan 8.290 nan 0.000 0.430 24 V N 4.290 124.131 119.914 -0.123 0.000 2.637 24 V HA 0.135 4.254 4.120 -0.001 0.000 0.296 24 V C 0.025 175.980 176.094 -0.232 0.000 1.046 24 V CA -0.332 61.858 62.300 -0.183 0.000 1.066 24 V CB 1.130 32.811 31.823 -0.236 0.000 0.968 24 V HN 0.537 nan 8.190 nan 0.000 0.483 25 V N 6.819 126.596 119.914 -0.229 0.000 2.328 25 V HA 0.347 4.466 4.120 -0.001 0.000 0.278 25 V C 0.063 175.973 176.094 -0.307 0.000 1.021 25 V CA -0.422 61.732 62.300 -0.244 0.000 0.838 25 V CB 1.377 33.102 31.823 -0.163 0.000 0.999 25 V HN 0.591 nan 8.190 nan 0.000 0.447 26 L N 4.977 125.948 121.223 -0.420 0.000 2.305 26 L HA 0.498 4.837 4.340 -0.001 0.000 0.281 26 L C 0.183 176.926 176.870 -0.212 0.000 1.085 26 L CA 0.026 54.600 54.840 -0.443 0.000 0.813 26 L CB 1.556 43.134 42.059 -0.801 0.000 1.157 26 L HN 0.605 nan 8.230 nan 0.000 0.436 27 T N 1.104 115.672 114.554 0.024 0.000 2.815 27 T HA 0.131 4.480 4.350 -0.001 0.000 0.289 27 T C -0.289 174.613 174.700 0.336 0.000 1.000 27 T CA -0.460 61.754 62.100 0.190 0.000 0.958 27 T CB 1.344 70.248 68.868 0.060 0.000 0.944 27 T HN 0.654 nan 8.240 nan 0.000 0.442 28 C N 4.727 124.274 119.300 0.411 0.000 2.566 28 C HA 0.219 4.678 4.460 -0.001 0.000 0.393 28 C C 0.707 175.705 174.990 0.013 0.000 1.309 28 C CA -0.563 58.481 59.018 0.044 0.000 1.801 28 C CB -1.101 26.460 27.740 -0.299 0.000 2.493 28 C HN 0.931 nan 8.230 nan 0.000 0.575 29 D N 4.710 125.104 120.400 -0.009 0.000 2.365 29 D HA 0.359 4.998 4.640 -0.001 0.000 0.237 29 D C -0.223 176.051 176.300 -0.043 0.000 1.190 29 D CA 0.475 54.472 54.000 -0.004 0.000 0.867 29 D CB 0.856 41.671 40.800 0.025 0.000 1.050 29 D HN 0.853 nan 8.370 nan 0.000 0.491 30 T N 1.739 116.271 114.554 -0.037 0.000 2.893 30 T HA 0.285 4.634 4.350 -0.001 0.000 0.337 30 T C -2.556 172.128 174.700 -0.027 0.000 1.587 30 T CA -0.989 61.084 62.100 -0.045 0.000 1.066 30 T CB 1.554 70.376 68.868 -0.076 0.000 1.414 30 T HN 0.019 nan 8.240 nan 0.000 0.488 31 P HA 0.225 nan 4.420 nan 0.000 0.233 31 P C 0.300 177.592 177.300 -0.014 0.000 1.167 31 P CA 0.441 63.533 63.100 -0.013 0.000 0.770 31 P CB 0.174 31.867 31.700 -0.011 0.000 0.837 32 E N 0.145 120.331 120.200 -0.024 0.000 2.376 32 E HA 0.107 4.456 4.350 -0.001 0.000 0.254 32 E C 0.651 177.241 176.600 -0.017 0.000 1.213 32 E CA 0.437 56.824 56.400 -0.022 0.000 0.945 32 E CB 0.230 29.912 29.700 -0.029 0.000 1.057 32 E HN 0.094 nan 8.360 nan 0.000 0.479 33 E N -0.458 119.736 120.200 -0.010 0.000 2.703 33 E HA 0.130 4.479 4.350 -0.001 0.000 0.214 33 E C -1.199 175.406 176.600 0.008 0.000 0.944 33 E CA -0.159 56.243 56.400 0.003 0.000 1.299 33 E CB 0.670 30.375 29.700 0.010 0.000 1.189 33 E HN 0.362 nan 8.360 nan 0.000 0.597 34 D N -0.272 120.128 120.400 -0.001 0.000 2.879 34 D HA 0.436 5.075 4.640 -0.001 0.000 0.236 34 D C 0.862 177.160 176.300 -0.002 0.000 1.171 34 D CA -0.603 53.400 54.000 0.005 0.000 0.868 34 D CB 1.370 42.173 40.800 0.005 0.000 1.598 34 D HN 0.058 nan 8.370 nan 0.000 0.497 35 G N 0.788 109.591 108.800 0.006 0.000 2.157 35 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.248 35 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.248 35 G C -0.024 174.873 174.900 -0.005 0.000 0.979 35 G CA 0.161 45.262 45.100 0.002 0.000 0.650 35 G HN 0.585 nan 8.290 nan 0.000 0.529 36 I N 1.903 122.467 120.570 -0.010 0.000 2.575 36 I HA 0.647 4.817 4.170 -0.001 0.000 0.285 36 I C 0.805 176.923 176.117 0.002 0.000 1.085 36 I CA 0.007 61.274 61.300 -0.055 0.000 1.403 36 I CB 1.068 39.020 38.000 -0.080 0.000 1.409 36 I HN 0.353 nan 8.210 nan 0.000 0.557 37 T N 0.383 114.913 114.554 -0.041 0.000 2.843 37 T HA 0.742 5.091 4.350 -0.001 0.000 0.302 37 T C -1.501 173.271 174.700 0.120 0.000 1.232 37 T CA -0.868 61.303 62.100 0.118 0.000 1.009 37 T CB 1.112 70.035 68.868 0.092 0.000 1.254 37 T HN 0.535 nan 8.240 nan 0.000 0.504 38 W N 0.474 121.884 121.300 0.183 0.000 3.127 38 W HA 0.652 5.312 4.660 -0.001 0.000 0.330 38 W C -0.318 176.329 176.519 0.213 0.000 1.187 38 W CA -0.542 56.938 57.345 0.225 0.000 1.198 38 W CB 2.239 31.797 29.460 0.163 0.000 1.408 38 W HN 1.073 nan 8.180 nan 0.000 0.529 39 T N -0.336 114.513 114.554 0.491 0.000 2.906 39 T HA 0.706 5.055 4.350 -0.001 0.000 0.295 39 T C -1.670 173.105 174.700 0.124 0.000 1.075 39 T CA -0.874 61.385 62.100 0.265 0.000 1.005 39 T CB 1.683 70.689 68.868 0.230 0.000 1.136 39 T HN 0.363 nan 8.240 nan 0.000 0.498 40 L N 2.887 124.074 121.223 -0.060 0.000 2.276 40 L HA 0.449 4.788 4.340 -0.001 0.000 0.286 40 L C 0.805 177.558 176.870 -0.195 0.000 1.061 40 L CA 0.914 55.531 54.840 -0.372 0.000 0.807 40 L CB -0.473 41.328 42.059 -0.430 0.000 1.177 40 L HN 0.998 nan 8.230 nan 0.000 0.429 41 D N 1.877 122.154 120.400 -0.206 0.000 4.334 41 D HA -0.293 4.347 4.640 -0.001 0.000 0.183 41 D C 0.550 176.852 176.300 0.002 0.000 0.667 41 D CA 2.315 56.273 54.000 -0.070 0.000 1.106 41 D CB -0.329 40.427 40.800 -0.073 0.000 0.544 41 D HN 0.824 nan 8.370 nan 0.000 0.458 42 Q N 1.019 120.817 119.800 -0.003 0.000 2.112 42 Q HA 0.214 4.553 4.340 -0.001 0.000 0.222 42 Q C -0.241 175.766 176.000 0.013 0.000 0.798 42 Q CA 0.188 56.002 55.803 0.019 0.000 1.060 42 Q CB 0.478 29.222 28.738 0.010 0.000 1.184 42 Q HN 0.312 nan 8.270 nan 0.000 0.475 43 S N -0.368 115.335 115.700 0.004 0.000 2.593 43 S HA 0.706 5.175 4.470 -0.001 0.000 0.297 43 S C -0.325 174.282 174.600 0.012 0.000 1.112 43 S CA -0.303 57.899 58.200 0.003 0.000 1.043 43 S CB 2.087 65.283 63.200 -0.007 0.000 1.054 43 S HN 0.232 nan 8.310 nan 0.000 0.516 44 S N 0.597 116.299 115.700 0.005 0.000 2.730 44 S HA 0.594 5.063 4.470 -0.001 0.000 0.284 44 S C -0.914 173.692 174.600 0.011 0.000 1.153 44 S CA -0.229 57.971 58.200 -0.000 0.000 0.995 44 S CB 0.192 63.381 63.200 -0.019 0.000 1.058 44 S HN 0.943 nan 8.310 nan 0.000 0.552 45 E N 0.549 120.758 120.200 0.016 0.000 7.510 45 E HA -0.080 4.269 4.350 -0.001 0.000 0.199 45 E C -1.814 174.819 176.600 0.054 0.000 0.888 45 E CA -0.153 56.264 56.400 0.028 0.000 1.689 45 E CB -0.875 28.842 29.700 0.027 0.000 0.893 45 E HN 0.416 nan 8.360 nan 0.000 0.263 46 V N 6.781 126.729 119.914 0.057 0.000 2.415 46 V HA 0.048 4.168 4.120 -0.001 0.000 0.267 46 V C 1.798 177.959 176.094 0.112 0.000 1.042 46 V CA 0.330 62.690 62.300 0.100 0.000 1.000 46 V CB 0.769 32.642 31.823 0.084 0.000 1.015 46 V HN 0.626 nan 8.190 nan 0.000 0.478 47 L N 4.269 125.586 121.223 0.156 0.000 2.291 47 L HA 0.303 4.642 4.340 -0.001 0.000 0.214 47 L C 1.167 178.093 176.870 0.092 0.000 1.120 47 L CA 1.216 56.129 54.840 0.121 0.000 0.799 47 L CB -0.151 42.000 42.059 0.154 0.000 0.925 47 L HN 0.898 nan 8.230 nan 0.000 0.446 48 G N -2.291 106.605 108.800 0.159 0.000 2.320 48 G HA2 0.247 4.206 3.960 -0.001 0.000 0.297 48 G HA3 0.247 4.206 3.960 -0.001 0.000 0.297 48 G C -1.534 173.542 174.900 0.293 0.000 1.344 48 G CA -0.347 44.838 45.100 0.142 0.000 0.851 48 G HN -0.195 nan 8.290 nan 0.000 0.567 49 S N -1.862 113.972 115.700 0.224 0.000 2.776 49 S HA 0.929 5.398 4.470 -0.001 0.000 0.306 49 S C 0.623 175.393 174.600 0.284 0.000 1.114 49 S CA 1.264 59.619 58.200 0.257 0.000 0.973 49 S CB 1.020 64.302 63.200 0.138 0.000 1.250 49 S HN 2.707 nan 8.310 nan 0.000 0.549 50 G N 1.173 110.097 108.800 0.207 0.000 2.829 50 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.628 50 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.628 50 G C 0.128 175.188 174.900 0.267 0.000 1.412 50 G CA 0.348 45.555 45.100 0.180 0.000 0.864 50 G HN 0.748 nan 8.290 nan 0.000 0.544 51 K N -0.520 119.987 120.400 0.179 0.000 2.362 51 K HA 0.129 4.448 4.320 -0.001 0.000 0.200 51 K C 1.406 178.215 176.600 0.349 0.000 1.046 51 K CA 1.927 58.327 56.287 0.188 0.000 0.952 51 K CB -0.168 32.390 32.500 0.096 0.000 0.753 51 K HN 0.995 nan 8.250 nan 0.000 0.466 52 T N -1.456 113.274 114.554 0.292 0.000 2.916 52 T HA 0.531 4.881 4.350 -0.001 0.000 0.292 52 T C -1.270 173.374 174.700 -0.094 0.000 1.055 52 T CA -1.114 61.072 62.100 0.142 0.000 1.009 52 T CB 1.898 70.774 68.868 0.012 0.000 1.118 52 T HN -0.067 nan 8.240 nan 0.000 0.497 53 L N 1.475 122.398 121.223 -0.499 0.000 2.409 53 L HA 0.660 4.999 4.340 -0.001 0.000 0.272 53 L C -0.668 175.917 176.870 -0.475 0.000 0.980 53 L CA -0.320 54.101 54.840 -0.699 0.000 0.826 53 L CB 1.989 43.172 42.059 -1.461 0.000 1.268 53 L HN 0.967 nan 8.230 nan 0.000 0.407 54 T N 6.232 120.600 114.554 -0.311 0.000 2.770 54 T HA 0.638 4.987 4.350 -0.001 0.000 0.297 54 T C 0.039 174.613 174.700 -0.210 0.000 0.997 54 T CA -0.025 61.933 62.100 -0.236 0.000 0.949 54 T CB 0.484 69.258 68.868 -0.156 0.000 0.941 54 T HN 0.375 nan 8.240 nan 0.000 0.457 55 I N 2.137 122.565 120.570 -0.236 0.000 2.982 55 I HA 0.459 4.629 4.170 -0.001 0.000 0.312 55 I C 0.069 176.107 176.117 -0.131 0.000 1.041 55 I CA -0.798 60.386 61.300 -0.193 0.000 1.053 55 I CB 1.955 39.764 38.000 -0.318 0.000 1.248 55 I HN 0.424 nan 8.210 nan 0.000 0.471 56 Q N 3.042 122.794 119.800 -0.080 0.000 2.337 56 Q HA 0.460 4.799 4.340 -0.001 0.000 0.264 56 Q C -2.039 173.946 176.000 -0.026 0.000 1.007 56 Q CA -0.534 55.239 55.803 -0.050 0.000 0.727 56 Q CB 1.822 30.541 28.738 -0.033 0.000 1.256 56 Q HN 0.475 nan 8.270 nan 0.000 0.467 57 V N 5.024 124.921 119.914 -0.028 0.000 2.432 57 V HA 0.303 4.423 4.120 -0.001 0.000 0.275 57 V C 0.474 176.576 176.094 0.014 0.000 1.043 57 V CA 0.049 62.345 62.300 -0.006 0.000 0.925 57 V CB 1.410 33.218 31.823 -0.025 0.000 0.985 57 V HN 0.851 nan 8.190 nan 0.000 0.466 58 K N 2.073 122.486 120.400 0.021 0.000 2.585 58 K HA 0.324 4.644 4.320 -0.001 0.000 0.210 58 K C -0.020 176.614 176.600 0.057 0.000 1.504 58 K CA -0.148 56.162 56.287 0.038 0.000 1.029 58 K CB 1.148 33.656 32.500 0.013 0.000 1.332 58 K HN 0.533 nan 8.250 nan 0.000 0.569 59 E N -0.483 119.731 120.200 0.023 0.000 2.430 59 E HA 0.210 4.560 4.350 -0.001 0.000 0.279 59 E C 0.068 176.658 176.600 -0.018 0.000 1.003 59 E CA -0.512 55.894 56.400 0.011 0.000 0.801 59 E CB 0.986 30.743 29.700 0.095 0.000 1.313 59 E HN -0.130 nan 8.360 nan 0.000 0.459 60 F N 0.785 120.800 119.950 0.108 0.000 2.184 60 F HA -0.214 4.313 4.527 -0.001 0.000 0.301 60 F C 2.164 178.000 175.800 0.061 0.000 1.076 60 F CA 1.826 59.869 58.000 0.071 0.000 1.295 60 F CB -0.160 38.869 39.000 0.048 0.000 1.026 60 F HN 0.667 nan 8.300 nan 0.000 0.494 61 G N -0.636 108.297 108.800 0.221 0.000 2.462 61 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.220 61 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.220 61 G C 1.245 176.218 174.900 0.121 0.000 1.121 61 G CA 1.225 46.409 45.100 0.139 0.000 0.758 61 G HN 0.322 nan 8.290 nan 0.000 0.559 62 D N 0.409 120.883 120.400 0.124 0.000 2.346 62 D HA 0.246 4.885 4.640 -0.001 0.000 0.206 62 D C 1.697 178.135 176.300 0.230 0.000 1.001 62 D CA 0.602 54.690 54.000 0.146 0.000 0.871 62 D CB 0.421 41.269 40.800 0.080 0.000 0.943 62 D HN 0.364 nan 8.370 nan 0.000 0.518 63 A N 0.193 123.128 122.820 0.192 0.000 2.336 63 A HA 0.706 5.025 4.320 -0.001 0.000 0.291 63 A C 1.000 178.723 177.584 0.231 0.000 1.266 63 A CA 0.384 52.559 52.037 0.229 0.000 0.891 63 A CB 0.728 19.820 19.000 0.154 0.000 1.366 63 A HN 0.283 nan 8.150 nan 0.000 0.507 64 G N -1.435 107.488 108.800 0.205 0.000 2.395 64 G HA2 0.185 4.144 3.960 -0.001 0.000 0.201 64 G HA3 0.185 4.144 3.960 -0.001 0.000 0.201 64 G C -0.476 174.498 174.900 0.123 0.000 1.206 64 G CA 0.226 45.388 45.100 0.103 0.000 1.210 64 G HN 1.190 nan 8.290 nan 0.000 0.557 65 Q N -0.080 119.729 119.800 0.016 0.000 2.320 65 Q HA 0.687 5.026 4.340 -0.001 0.000 0.268 65 Q C -1.565 174.470 176.000 0.058 0.000 1.023 65 Q CA -0.639 55.224 55.803 0.099 0.000 0.744 65 Q CB 0.982 29.758 28.738 0.062 0.000 1.246 65 Q HN 0.522 nan 8.270 nan 0.000 0.462 66 Y N 1.296 121.712 120.300 0.194 0.000 2.310 66 Y HA 0.495 5.044 4.550 -0.001 0.000 0.326 66 Y C 0.138 176.211 175.900 0.289 0.000 1.151 66 Y CA -0.265 57.995 58.100 0.266 0.000 1.195 66 Y CB 2.061 40.682 38.460 0.269 0.000 1.210 66 Y HN 0.423 nan 8.280 nan 0.000 0.483 67 T N 2.618 117.375 114.554 0.338 0.000 2.848 67 T HA 0.411 4.760 4.350 -0.001 0.000 0.285 67 T C -0.643 173.806 174.700 -0.418 0.000 0.995 67 T CA -0.775 61.293 62.100 -0.053 0.000 0.970 67 T CB 0.280 69.086 68.868 -0.104 0.000 0.976 67 T HN 0.659 nan 8.240 nan 0.000 0.441 68 C N 3.216 122.043 119.300 -0.787 0.000 2.520 68 C HA 0.617 5.076 4.460 -0.001 0.000 0.376 68 C C 0.235 174.640 174.990 -0.974 0.000 1.268 68 C CA -0.800 57.553 59.018 -1.108 0.000 2.414 68 C CB -0.483 26.691 27.740 -0.944 0.000 2.521 68 C HN 0.825 nan 8.230 nan 0.000 0.618 69 H N 0.593 119.393 119.070 -0.449 0.000 3.029 69 H HA 0.454 5.010 4.556 -0.001 0.000 0.358 69 H C -1.085 174.123 175.328 -0.200 0.000 1.129 69 H CA -0.485 55.415 56.048 -0.247 0.000 1.230 69 H CB 1.869 31.538 29.762 -0.155 0.000 1.827 69 H HN 0.692 nan 8.280 nan 0.000 0.530 70 K N 1.224 121.614 120.400 -0.017 0.000 2.668 70 K HA 0.417 4.736 4.320 -0.001 0.000 0.246 70 K C -0.144 176.448 176.600 -0.012 0.000 0.976 70 K CA -0.182 56.086 56.287 -0.031 0.000 0.902 70 K CB 0.942 33.406 32.500 -0.060 0.000 1.172 70 K HN 0.867 nan 8.250 nan 0.000 0.452 71 G N 3.168 111.962 108.800 -0.009 0.000 2.222 71 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.234 71 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.234 71 G C 0.823 175.718 174.900 -0.009 0.000 0.698 71 G CA 0.646 45.739 45.100 -0.012 0.000 1.094 71 G HN 1.589 nan 8.290 nan 0.000 0.316 72 G N 0.041 108.832 108.800 -0.015 0.000 2.186 72 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.266 72 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.266 72 G C 0.330 175.240 174.900 0.015 0.000 0.982 72 G CA 1.359 46.452 45.100 -0.012 0.000 0.670 72 G HN 1.000 nan 8.290 nan 0.000 0.533 73 E N -1.150 119.072 120.200 0.036 0.000 2.281 73 E HA 0.697 5.046 4.350 -0.001 0.000 0.262 73 E C -0.275 176.381 176.600 0.094 0.000 0.933 73 E CA -0.983 55.441 56.400 0.040 0.000 0.809 73 E CB 1.985 31.678 29.700 -0.011 0.000 1.242 73 E HN 0.148 nan 8.360 nan 0.000 0.418 74 V N 4.020 123.921 119.914 -0.021 0.000 2.284 74 V HA 0.075 4.194 4.120 -0.001 0.000 0.274 74 V C 0.901 176.835 176.094 -0.266 0.000 1.023 74 V CA -0.142 62.032 62.300 -0.209 0.000 0.808 74 V CB 0.768 32.491 31.823 -0.168 0.000 1.035 74 V HN 0.542 nan 8.190 nan 0.000 0.445 75 L N 3.413 124.445 121.223 -0.319 0.000 1.973 75 L HA 0.034 4.374 4.340 -0.001 0.000 0.208 75 L C 1.353 178.038 176.870 -0.308 0.000 1.073 75 L CA 1.907 56.588 54.840 -0.265 0.000 0.746 75 L CB -0.430 41.481 42.059 -0.247 0.000 0.891 75 L HN 0.816 nan 8.230 nan 0.000 0.433 76 S N -3.365 112.077 115.700 -0.430 0.000 2.880 76 S HA 0.559 5.028 4.470 -0.001 0.000 0.308 76 S C -0.619 173.615 174.600 -0.610 0.000 1.195 76 S CA -0.942 57.000 58.200 -0.430 0.000 0.866 76 S CB 1.576 64.683 63.200 -0.155 0.000 1.254 76 S HN 0.229 nan 8.310 nan 0.000 0.571 77 H N -0.461 118.607 119.070 -0.003 0.000 3.471 77 H HA 0.829 5.385 4.556 -0.001 0.000 0.318 77 H C -1.076 174.370 175.328 0.198 0.000 1.676 77 H CA -1.090 55.005 56.048 0.079 0.000 1.293 77 H CB 1.269 31.067 29.762 0.060 0.000 1.738 77 H HN 0.657 nan 8.280 nan 0.000 0.690 78 S N 0.877 116.838 115.700 0.434 0.000 2.574 78 S HA 0.113 4.582 4.470 -0.001 0.000 0.331 78 S C -1.795 173.036 174.600 0.384 0.000 0.901 78 S CA -0.659 57.815 58.200 0.456 0.000 0.834 78 S CB 1.124 64.568 63.200 0.406 0.000 1.102 78 S HN 0.387 nan 8.310 nan 0.000 0.473 79 L N 4.935 126.324 121.223 0.276 0.000 2.265 79 L HA 0.618 4.957 4.340 -0.001 0.000 0.289 79 L C -0.946 176.038 176.870 0.189 0.000 1.033 79 L CA -0.225 54.723 54.840 0.179 0.000 0.814 79 L CB 0.661 42.741 42.059 0.035 0.000 1.203 79 L HN 0.651 nan 8.230 nan 0.000 0.423 80 L N 6.468 127.816 121.223 0.209 0.000 2.264 80 L HA 0.425 4.764 4.340 -0.001 0.000 0.289 80 L C -0.487 176.428 176.870 0.075 0.000 1.044 80 L CA -0.370 54.544 54.840 0.124 0.000 0.807 80 L CB 1.175 43.303 42.059 0.115 0.000 1.192 80 L HN 0.547 nan 8.230 nan 0.000 0.425 81 L N 4.432 125.646 121.223 -0.014 0.000 2.330 81 L HA 0.574 4.913 4.340 -0.001 0.000 0.271 81 L C -0.487 176.370 176.870 -0.023 0.000 1.013 81 L CA -0.722 54.118 54.840 -0.000 0.000 0.816 81 L CB 2.270 44.284 42.059 -0.074 0.000 1.287 81 L HN 0.451 nan 8.230 nan 0.000 0.435 82 L N 1.674 122.915 121.223 0.030 0.000 2.329 82 L HA 0.428 4.767 4.340 -0.001 0.000 0.279 82 L C -0.496 176.444 176.870 0.118 0.000 1.014 82 L CA -0.483 54.321 54.840 -0.060 0.000 0.814 82 L CB 1.526 43.315 42.059 -0.450 0.000 1.257 82 L HN 0.569 nan 8.230 nan 0.000 0.424 83 H N 4.296 123.385 119.070 0.032 0.000 2.792 83 H HA 0.337 4.893 4.556 -0.001 0.000 0.298 83 H C -1.110 174.396 175.328 0.295 0.000 1.042 83 H CA -0.876 55.282 56.048 0.185 0.000 1.300 83 H CB 0.811 30.626 29.762 0.088 0.000 1.431 83 H HN 0.569 nan 8.280 nan 0.000 0.496 84 K N 4.316 124.804 120.400 0.147 0.000 2.159 84 K HA 0.296 4.615 4.320 -0.001 0.000 0.266 84 K C -0.677 175.764 176.600 -0.265 0.000 0.975 84 K CA -1.055 55.108 56.287 -0.207 0.000 0.865 84 K CB 2.354 34.310 32.500 -0.907 0.000 1.087 84 K HN 0.294 nan 8.250 nan 0.000 0.446 85 K N 3.388 123.430 120.400 -0.597 0.000 2.334 85 K HA 0.061 4.380 4.320 -0.001 0.000 0.265 85 K C -0.867 175.508 176.600 -0.374 0.000 1.039 85 K CA -0.379 55.355 56.287 -0.921 0.000 0.920 85 K CB 0.743 32.218 32.500 -1.709 0.000 1.160 85 K HN 0.748 nan 8.250 nan 0.000 0.451 86 E N 3.442 123.509 120.200 -0.220 0.000 2.195 86 E HA 0.175 4.524 4.350 -0.001 0.000 0.271 86 E C -0.750 175.808 176.600 -0.070 0.000 0.923 86 E CA -0.749 55.636 56.400 -0.026 0.000 0.790 86 E CB 1.051 30.791 29.700 0.067 0.000 1.155 86 E HN 0.444 nan 8.360 nan 0.000 0.402 87 D N 1.817 122.198 120.400 -0.032 0.000 2.737 87 D HA -0.197 4.443 4.640 -0.001 0.000 0.233 87 D C 0.873 177.131 176.300 -0.070 0.000 1.155 87 D CA 1.818 55.799 54.000 -0.031 0.000 0.667 87 D CB -1.347 39.451 40.800 -0.002 0.000 1.060 87 D HN 1.047 nan 8.370 nan 0.000 0.427 88 G N -0.157 108.560 108.800 -0.139 0.000 2.179 88 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.257 88 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.257 88 G C 0.278 175.058 174.900 -0.200 0.000 1.010 88 G CA 0.434 45.425 45.100 -0.181 0.000 0.736 88 G HN 0.865 nan 8.290 nan 0.000 0.513 89 I N -2.550 117.881 120.570 -0.232 0.000 2.534 89 I HA 0.619 4.788 4.170 -0.001 0.000 0.288 89 I C -0.252 175.733 176.117 -0.220 0.000 1.077 89 I CA -2.275 58.937 61.300 -0.147 0.000 1.051 89 I CB 0.736 38.729 38.000 -0.012 0.000 1.234 89 I HN 0.081 nan 8.210 nan 0.000 0.425 90 W N 4.556 125.821 121.300 -0.059 0.000 2.148 90 W HA 0.306 4.965 4.660 -0.001 0.000 0.347 90 W C 1.302 177.790 176.519 -0.051 0.000 1.288 90 W CA 0.388 57.681 57.345 -0.086 0.000 1.252 90 W CB 0.630 30.073 29.460 -0.028 0.000 1.156 90 W HN 0.720 nan 8.180 nan 0.000 0.580 91 S N 0.452 116.258 115.700 0.177 0.000 2.579 91 S HA 0.287 4.757 4.470 -0.001 0.000 0.275 91 S C 0.248 174.862 174.600 0.025 0.000 1.345 91 S CA -0.131 58.123 58.200 0.089 0.000 1.031 91 S CB 0.831 64.084 63.200 0.088 0.000 0.892 91 S HN 0.495 nan 8.310 nan 0.000 0.529 92 T N -0.496 114.082 114.554 0.039 0.000 3.633 92 T HA 0.283 4.632 4.350 -0.001 0.000 0.278 92 T C -0.228 174.541 174.700 0.116 0.000 0.991 92 T CA -0.627 61.465 62.100 -0.014 0.000 1.036 92 T CB 0.095 68.919 68.868 -0.073 0.000 1.148 92 T HN 0.478 nan 8.240 nan 0.000 0.501 93 D N 2.135 122.611 120.400 0.127 0.000 2.077 93 D HA 0.016 4.655 4.640 -0.001 0.000 0.197 93 D C 2.272 178.658 176.300 0.143 0.000 0.983 93 D CA 0.648 54.731 54.000 0.138 0.000 0.841 93 D CB -0.139 40.733 40.800 0.121 0.000 0.992 93 D HN 0.319 nan 8.370 nan 0.000 0.450 94 I N 0.534 121.187 120.570 0.138 0.000 2.130 94 I HA -0.259 3.911 4.170 -0.001 0.000 0.241 94 I C 1.314 177.500 176.117 0.116 0.000 1.023 94 I CA 0.948 62.311 61.300 0.105 0.000 1.293 94 I CB -0.347 37.736 38.000 0.137 0.000 1.001 94 I HN 0.106 nan 8.210 nan 0.000 0.407 95 L N 1.053 122.305 121.223 0.049 0.000 2.399 95 L HA 0.241 4.580 4.340 -0.001 0.000 0.265 95 L C 0.398 177.409 176.870 0.236 0.000 1.089 95 L CA -0.062 54.757 54.840 -0.035 0.000 0.802 95 L CB 1.314 42.908 42.059 -0.776 0.000 1.180 95 L HN 0.134 nan 8.230 nan 0.000 0.454 96 K N 1.727 122.297 120.400 0.283 0.000 2.227 96 K HA 0.011 4.330 4.320 -0.001 0.000 0.280 96 K C 0.458 177.146 176.600 0.146 0.000 1.041 96 K CA -0.431 56.005 56.287 0.248 0.000 0.905 96 K CB 0.902 33.493 32.500 0.152 0.000 1.068 96 K HN 0.505 nan 8.250 nan 0.000 0.470 97 D N 3.255 123.684 120.400 0.049 0.000 2.322 97 D HA -0.256 4.383 4.640 -0.001 0.000 0.210 97 D C 0.708 176.767 176.300 -0.400 0.000 0.983 97 D CA 1.147 54.885 54.000 -0.437 0.000 0.902 97 D CB 0.090 40.785 40.800 -0.176 0.000 0.905 97 D HN 0.821 nan 8.370 nan 0.000 0.483 98 Q N -1.504 118.196 119.800 -0.167 0.000 2.331 98 Q HA -0.328 4.011 4.340 -0.001 0.000 0.269 98 Q C 0.013 175.930 176.000 -0.139 0.000 1.089 98 Q CA 1.163 56.893 55.803 -0.121 0.000 0.964 98 Q CB -1.650 27.027 28.738 -0.101 0.000 1.398 98 Q HN 0.465 nan 8.270 nan 0.000 0.545 99 K N 0.839 121.150 120.400 -0.148 0.000 2.340 99 K HA -0.207 4.112 4.320 -0.001 0.000 0.202 99 K C 0.210 176.760 176.600 -0.083 0.000 0.936 99 K CA 1.690 57.906 56.287 -0.118 0.000 1.360 99 K CB -0.579 31.874 32.500 -0.077 0.000 0.874 99 K HN 0.586 nan 8.250 nan 0.000 0.297 100 E N 0.007 120.154 120.200 -0.089 0.000 3.592 100 E HA 0.265 4.614 4.350 -0.001 0.000 0.326 100 E C -2.149 174.420 176.600 -0.052 0.000 0.745 100 E CA -0.764 55.596 56.400 -0.066 0.000 1.407 100 E CB 0.975 30.631 29.700 -0.073 0.000 2.564 100 E HN 0.438 nan 8.360 nan 0.000 0.527 101 P HA 0.300 nan 4.420 nan 0.000 0.301 101 P C -0.671 176.616 177.300 -0.020 0.000 1.399 101 P CA 0.045 63.126 63.100 -0.031 0.000 0.950 101 P CB 1.568 33.252 31.700 -0.027 0.000 0.972 102 K N 1.733 122.122 120.400 -0.018 0.000 4.310 102 K HA 0.625 4.944 4.320 -0.001 0.000 0.185 102 K C 0.981 177.554 176.600 -0.045 0.000 1.134 102 K CA 0.816 57.089 56.287 -0.024 0.000 1.860 102 K CB -1.220 31.275 32.500 -0.009 0.000 2.614 102 K HN 0.471 nan 8.250 nan 0.000 0.570 103 N N -0.982 117.695 118.700 -0.039 0.000 2.418 103 N HA 0.437 5.176 4.740 -0.001 0.000 0.283 103 N C 1.123 176.579 175.510 -0.091 0.000 1.267 103 N CA 1.162 54.174 53.050 -0.064 0.000 0.975 103 N CB -0.355 38.114 38.487 -0.030 0.000 1.167 103 N HN 1.576 nan 8.380 nan 0.000 0.581 104 K N -1.002 119.309 120.400 -0.148 0.000 2.948 104 K HA -0.131 4.188 4.320 -0.001 0.000 0.253 104 K C 0.634 177.060 176.600 -0.290 0.000 0.970 104 K CA 1.893 58.063 56.287 -0.196 0.000 0.716 104 K CB -2.821 29.746 32.500 0.112 0.000 1.249 104 K HN 2.024 nan 8.250 nan 0.000 0.483 105 T N -2.586 111.748 114.554 -0.366 0.000 2.794 105 T HA 0.670 5.019 4.350 -0.001 0.000 0.304 105 T C 0.670 175.177 174.700 -0.322 0.000 0.973 105 T CA -0.460 61.518 62.100 -0.202 0.000 0.972 105 T CB -0.001 68.817 68.868 -0.083 0.000 0.952 105 T HN 0.334 nan 8.240 nan 0.000 0.509 106 F N 1.949 121.931 119.950 0.053 0.000 2.714 106 F HA 0.429 4.956 4.527 -0.001 0.000 0.294 106 F C 0.715 176.546 175.800 0.051 0.000 1.120 106 F CA -0.446 57.540 58.000 -0.024 0.000 1.398 106 F CB 0.337 39.203 39.000 -0.224 0.000 1.120 106 F HN 0.370 nan 8.300 nan 0.000 0.589 107 L N 0.792 122.173 121.223 0.264 0.000 2.356 107 L HA 0.500 4.839 4.340 -0.001 0.000 0.277 107 L C -0.235 176.787 176.870 0.253 0.000 0.996 107 L CA -0.697 54.330 54.840 0.311 0.000 0.822 107 L CB 2.166 44.425 42.059 0.333 0.000 1.256 107 L HN -0.107 nan 8.230 nan 0.000 0.413 108 R N 2.045 122.724 120.500 0.300 0.000 2.532 108 R HA 0.791 5.131 4.340 -0.001 0.000 0.295 108 R C -1.476 175.061 176.300 0.395 0.000 0.968 108 R CA -0.161 56.078 56.100 0.232 0.000 0.916 108 R CB 1.575 31.931 30.300 0.094 0.000 1.124 108 R HN 0.735 nan 8.270 nan 0.000 0.463 109 C N 2.152 121.571 119.300 0.199 0.000 2.985 109 C HA 0.545 5.004 4.460 -0.001 0.000 0.314 109 C C -1.217 173.789 174.990 0.027 0.000 1.215 109 C CA -0.848 58.238 59.018 0.113 0.000 1.414 109 C CB 1.929 29.366 27.740 -0.506 0.000 1.842 109 C HN 0.896 nan 8.230 nan 0.000 0.477 110 E N 0.389 120.685 120.200 0.160 0.000 2.433 110 E HA 0.763 5.112 4.350 -0.001 0.000 0.278 110 E C -1.160 175.475 176.600 0.059 0.000 0.976 110 E CA -0.709 55.727 56.400 0.059 0.000 0.793 110 E CB 2.296 32.080 29.700 0.140 0.000 1.311 110 E HN 0.852 nan 8.360 nan 0.000 0.460 111 A N 0.995 123.813 122.820 -0.003 0.000 2.393 111 A HA 0.454 4.774 4.320 -0.001 0.000 0.306 111 A C -0.324 177.261 177.584 0.003 0.000 1.050 111 A CA -0.661 51.379 52.037 0.004 0.000 0.724 111 A CB 1.157 20.110 19.000 -0.078 0.000 1.248 111 A HN 0.581 nan 8.150 nan 0.000 0.424 112 K N 0.614 121.040 120.400 0.043 0.000 2.404 112 K HA 0.115 4.434 4.320 -0.001 0.000 0.194 112 K C 0.035 176.742 176.600 0.180 0.000 1.023 112 K CA 0.913 57.265 56.287 0.109 0.000 1.094 112 K CB -0.042 32.529 32.500 0.117 0.000 0.841 112 K HN 0.881 nan 8.250 nan 0.000 0.523 113 N N -3.141 115.539 118.700 -0.035 0.000 3.427 113 N HA 0.021 4.760 4.740 -0.001 0.000 0.313 113 N C -0.768 174.449 175.510 -0.489 0.000 1.491 113 N CA -0.790 52.091 53.050 -0.282 0.000 0.870 113 N CB 0.043 38.416 38.487 -0.190 0.000 1.763 113 N HN -0.196 nan 8.380 nan 0.000 0.502 114 Y N -0.240 119.785 120.300 -0.459 0.000 2.607 114 Y HA 0.287 4.837 4.550 -0.001 0.000 0.266 114 Y C 1.904 177.708 175.900 -0.159 0.000 1.178 114 Y CA -0.013 57.902 58.100 -0.308 0.000 1.226 114 Y CB -0.002 38.175 38.460 -0.470 0.000 1.144 114 Y HN 0.689 nan 8.280 nan 0.000 0.528 115 S N -0.993 114.686 115.700 -0.034 0.000 2.419 115 S HA -0.007 4.462 4.470 -0.001 0.000 0.233 115 S C 2.026 176.655 174.600 0.049 0.000 1.016 115 S CA 1.200 59.403 58.200 0.005 0.000 0.974 115 S CB -0.399 62.793 63.200 -0.013 0.000 0.786 115 S HN 0.649 nan 8.310 nan 0.000 0.492 116 G N 0.475 109.326 108.800 0.085 0.000 2.184 116 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.206 116 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.206 116 G C 0.079 175.047 174.900 0.113 0.000 0.995 116 G CA -0.115 45.080 45.100 0.158 0.000 0.651 116 G HN 0.683 nan 8.290 nan 0.000 0.511 117 R N 0.796 121.320 120.500 0.039 0.000 2.196 117 R HA 0.640 4.979 4.340 -0.001 0.000 0.340 117 R C 0.059 176.379 176.300 0.033 0.000 1.043 117 R CA -0.521 55.547 56.100 -0.053 0.000 0.883 117 R CB -0.164 30.105 30.300 -0.053 0.000 1.078 117 R HN 0.426 nan 8.270 nan 0.000 0.462 118 F N -0.293 119.640 119.950 -0.029 0.000 2.620 118 F HA 0.736 5.262 4.527 -0.001 0.000 0.320 118 F C -0.760 174.970 175.800 -0.116 0.000 1.069 118 F CA -1.002 56.958 58.000 -0.068 0.000 0.953 118 F CB 1.953 40.905 39.000 -0.080 0.000 1.322 118 F HN 0.145 nan 8.300 nan 0.000 0.479 119 T N 0.774 115.366 114.554 0.063 0.000 2.900 119 T HA 0.632 4.981 4.350 -0.001 0.000 0.295 119 T C -1.614 172.852 174.700 -0.389 0.000 1.044 119 T CA -0.510 61.406 62.100 -0.308 0.000 0.995 119 T CB 1.480 70.019 68.868 -0.547 0.000 1.072 119 T HN 0.894 nan 8.240 nan 0.000 0.473 120 C N 2.106 121.082 119.300 -0.540 0.000 2.686 120 C HA 0.700 5.159 4.460 -0.001 0.000 0.318 120 C C -0.647 174.110 174.990 -0.388 0.000 1.160 120 C CA -1.472 57.447 59.018 -0.165 0.000 1.396 120 C CB 0.650 28.561 27.740 0.286 0.000 1.924 120 C HN 0.841 nan 8.230 nan 0.000 0.471 121 W N 0.804 122.039 121.300 -0.109 0.000 2.671 121 W HA 0.679 5.339 4.660 -0.001 0.000 0.360 121 W C -1.003 175.492 176.519 -0.040 0.000 1.128 121 W CA -0.559 56.584 57.345 -0.337 0.000 1.184 121 W CB 1.565 30.884 29.460 -0.235 0.000 1.415 121 W HN 0.942 nan 8.180 nan 0.000 0.604 122 W N -0.099 121.326 121.300 0.210 0.000 3.118 122 W HA 0.702 5.361 4.660 -0.001 0.000 0.328 122 W C -2.165 174.427 176.519 0.122 0.000 1.239 122 W CA -1.183 56.214 57.345 0.085 0.000 1.176 122 W CB 0.546 29.953 29.460 -0.088 0.000 1.433 122 W HN -0.061 nan 8.180 nan 0.000 0.562 123 L N 3.149 124.563 121.223 0.318 0.000 2.316 123 L HA 0.468 4.807 4.340 -0.001 0.000 0.280 123 L C -0.190 176.855 176.870 0.291 0.000 1.006 123 L CA -0.348 54.637 54.840 0.241 0.000 0.836 123 L CB 1.749 43.887 42.059 0.132 0.000 1.221 123 L HN 0.710 nan 8.230 nan 0.000 0.418 124 T N -0.056 114.723 114.554 0.375 0.000 2.855 124 T HA 0.250 4.599 4.350 -0.001 0.000 0.281 124 T C 1.045 175.932 174.700 0.311 0.000 1.007 124 T CA -0.165 62.139 62.100 0.340 0.000 1.009 124 T CB 1.420 70.561 68.868 0.454 0.000 0.983 124 T HN 0.735 nan 8.240 nan 0.000 0.455 125 T N 2.859 117.536 114.554 0.205 0.000 3.081 125 T HA 0.230 4.579 4.350 -0.001 0.000 0.255 125 T C 0.876 175.623 174.700 0.077 0.000 1.113 125 T CA -0.062 62.164 62.100 0.211 0.000 1.082 125 T CB -0.443 68.512 68.868 0.146 0.000 0.939 125 T HN 0.465 nan 8.240 nan 0.000 0.506 126 I N 3.162 123.703 120.570 -0.048 0.000 2.892 126 I HA 0.125 4.294 4.170 -0.001 0.000 0.287 126 I C 1.508 177.307 176.117 -0.531 0.000 1.205 126 I CA 0.394 61.551 61.300 -0.237 0.000 1.409 126 I CB 1.288 39.087 38.000 -0.334 0.000 1.367 126 I HN 0.337 nan 8.210 nan 0.000 0.597 127 S N 0.599 116.010 115.700 -0.482 0.000 2.554 127 S HA 0.292 4.761 4.470 -0.001 0.000 0.227 127 S C 0.553 175.004 174.600 -0.248 0.000 1.050 127 S CA -0.072 57.728 58.200 -0.668 0.000 0.927 127 S CB 0.554 63.563 63.200 -0.317 0.000 0.859 127 S HN 0.713 nan 8.310 nan 0.000 0.494 128 T N 0.897 115.389 114.554 -0.104 0.000 2.827 128 T HA 0.426 4.775 4.350 -0.001 0.000 0.328 128 T C -2.108 172.631 174.700 0.066 0.000 1.598 128 T CA -0.232 61.869 62.100 0.002 0.000 1.043 128 T CB 1.062 69.939 68.868 0.015 0.000 1.447 128 T HN 0.012 nan 8.240 nan 0.000 0.491 129 D N 0.980 121.408 120.400 0.047 0.000 2.914 129 D HA -0.108 4.531 4.640 -0.001 0.000 0.226 129 D C -0.251 176.079 176.300 0.050 0.000 1.112 129 D CA 0.862 54.885 54.000 0.038 0.000 0.778 129 D CB -1.199 39.613 40.800 0.020 0.000 1.095 129 D HN 0.454 nan 8.370 nan 0.000 0.436 130 L N -0.489 120.715 121.223 -0.032 0.000 2.298 130 L HA 0.770 5.109 4.340 -0.001 0.000 0.268 130 L C 0.677 177.377 176.870 -0.284 0.000 1.010 130 L CA -0.552 54.156 54.840 -0.220 0.000 0.812 130 L CB 2.014 43.859 42.059 -0.356 0.000 1.331 130 L HN 0.079 nan 8.230 nan 0.000 0.450 131 T N -1.656 112.570 114.554 -0.546 0.000 3.933 131 T HA 0.481 4.831 4.350 -0.001 0.000 0.357 131 T C -1.104 173.241 174.700 -0.593 0.000 1.077 131 T CA -0.529 61.349 62.100 -0.371 0.000 1.082 131 T CB 0.339 69.094 68.868 -0.189 0.000 1.158 131 T HN 0.152 nan 8.240 nan 0.000 0.472 132 F N 2.251 122.128 119.950 -0.121 0.000 2.467 132 F HA 0.708 5.235 4.527 -0.001 0.000 0.336 132 F C 0.709 176.463 175.800 -0.076 0.000 1.123 132 F CA -0.687 57.207 58.000 -0.176 0.000 0.964 132 F CB 2.249 41.128 39.000 -0.202 0.000 1.136 132 F HN 0.743 nan 8.300 nan 0.000 0.447 133 S N 3.226 118.971 115.700 0.075 0.000 2.659 133 S HA 0.752 5.221 4.470 -0.001 0.000 0.312 133 S C -1.139 173.493 174.600 0.053 0.000 1.114 133 S CA -0.614 57.627 58.200 0.068 0.000 1.063 133 S CB 1.061 64.285 63.200 0.039 0.000 0.996 133 S HN 0.368 nan 8.310 nan 0.000 0.478 134 V N 4.387 124.351 119.914 0.082 0.000 2.617 134 V HA 0.673 4.792 4.120 -0.001 0.000 0.298 134 V C -0.545 175.589 176.094 0.067 0.000 1.048 134 V CA -0.489 61.855 62.300 0.075 0.000 0.964 134 V CB 1.721 33.632 31.823 0.146 0.000 1.004 134 V HN 0.865 nan 8.190 nan 0.000 0.466 135 K N 2.369 122.805 120.400 0.060 0.000 2.469 135 K HA 0.700 5.019 4.320 -0.001 0.000 0.254 135 K C -0.662 175.980 176.600 0.069 0.000 0.939 135 K CA -0.451 55.867 56.287 0.051 0.000 0.812 135 K CB 2.070 34.585 32.500 0.026 0.000 1.301 135 K HN 0.664 nan 8.250 nan 0.000 0.433 136 S N 0.213 115.960 115.700 0.079 0.000 2.732 136 S HA 0.843 5.313 4.470 -0.001 0.000 0.293 136 S C -1.385 173.250 174.600 0.059 0.000 1.159 136 S CA -0.167 58.095 58.200 0.104 0.000 0.847 136 S CB 1.296 64.651 63.200 0.257 0.000 1.169 136 S HN 0.838 nan 8.310 nan 0.000 0.501 137 S N 0.992 116.715 115.700 0.040 0.000 2.633 137 S HA 0.478 4.947 4.470 -0.001 0.000 0.271 137 S C -1.764 172.829 174.600 -0.011 0.000 1.112 137 S CA -0.889 57.320 58.200 0.016 0.000 0.828 137 S CB 1.082 64.275 63.200 -0.012 0.000 1.086 137 S HN 0.921 nan 8.310 nan 0.000 0.461 138 R N 1.008 121.511 120.500 0.005 0.000 2.338 138 R HA 0.619 4.958 4.340 -0.001 0.000 0.317 138 R C 0.651 176.943 176.300 -0.014 0.000 0.968 138 R CA 0.858 56.954 56.100 -0.007 0.000 0.849 138 R CB 0.810 31.134 30.300 0.040 0.000 1.128 138 R HN 1.972 nan 8.270 nan 0.000 0.448 139 G N 1.329 110.107 108.800 -0.038 0.000 2.829 139 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.628 139 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.628 139 G C -0.019 174.857 174.900 -0.040 0.000 1.412 139 G CA -0.163 44.919 45.100 -0.029 0.000 0.864 139 G HN 0.569 nan 8.290 nan 0.000 0.544 140 S N -0.842 114.837 115.700 -0.035 0.000 2.731 140 S HA 0.334 4.804 4.470 -0.001 0.000 0.244 140 S C 1.242 175.825 174.600 -0.028 0.000 1.084 140 S CA 0.949 59.126 58.200 -0.039 0.000 0.877 140 S CB 0.354 63.526 63.200 -0.046 0.000 0.798 140 S HN 0.937 nan 8.310 nan 0.000 0.496 141 S N 3.105 118.794 115.700 -0.018 0.000 2.422 141 S HA 0.301 4.770 4.470 -0.001 0.000 0.283 141 S C -0.742 173.854 174.600 -0.007 0.000 1.163 141 S CA -0.147 58.046 58.200 -0.013 0.000 1.054 141 S CB 0.276 63.472 63.200 -0.008 0.000 0.967 141 S HN 0.520 nan 8.310 nan 0.000 0.499 142 D N 3.028 123.422 120.400 -0.009 0.000 3.729 142 D HA -0.099 4.540 4.640 -0.001 0.000 0.242 142 D C -2.963 173.335 176.300 -0.003 0.000 1.091 142 D CA -0.102 53.896 54.000 -0.004 0.000 1.096 142 D CB -0.192 40.609 40.800 0.000 0.000 0.901 142 D HN 0.213 nan 8.370 nan 0.000 0.416 143 P HA 0.215 nan 4.420 nan 0.000 0.287 143 P C -0.106 177.196 177.300 0.003 0.000 1.281 143 P CA -0.250 62.846 63.100 -0.007 0.000 0.781 143 P CB 1.072 32.763 31.700 -0.016 0.000 0.903 144 Q N 0.945 120.752 119.800 0.011 0.000 2.535 144 Q HA 0.426 4.765 4.340 -0.001 0.000 0.228 144 Q C 0.876 176.890 176.000 0.024 0.000 1.062 144 Q CA 0.193 56.009 55.803 0.021 0.000 0.967 144 Q CB 0.267 29.025 28.738 0.034 0.000 1.273 144 Q HN 0.519 nan 8.270 nan 0.000 0.554 145 G N -0.512 108.306 108.800 0.029 0.000 2.367 145 G HA2 0.528 4.487 3.960 -0.001 0.000 0.314 145 G HA3 0.528 4.487 3.960 -0.001 0.000 0.314 145 G C -1.298 173.629 174.900 0.045 0.000 1.130 145 G CA -0.337 44.780 45.100 0.029 0.000 0.864 145 G HN 0.355 nan 8.290 nan 0.000 0.486 146 V N 0.957 120.898 119.914 0.046 0.000 2.733 146 V HA 0.499 4.618 4.120 -0.001 0.000 0.306 146 V C -0.265 175.844 176.094 0.025 0.000 1.084 146 V CA -0.762 61.574 62.300 0.059 0.000 0.905 146 V CB 2.235 34.135 31.823 0.129 0.000 1.010 146 V HN 0.787 nan 8.190 nan 0.000 0.424 147 T N 3.501 118.048 114.554 -0.013 0.000 2.770 147 T HA 0.406 4.755 4.350 -0.001 0.000 0.283 147 T C -0.358 174.307 174.700 -0.058 0.000 0.988 147 T CA -0.267 61.819 62.100 -0.025 0.000 0.957 147 T CB 0.598 69.453 68.868 -0.021 0.000 0.930 147 T HN 0.793 nan 8.240 nan 0.000 0.443 148 C N 2.831 122.114 119.300 -0.027 0.000 2.298 148 C HA 0.721 5.181 4.460 -0.001 0.000 0.323 148 C C 1.379 176.362 174.990 -0.012 0.000 1.284 148 C CA -1.339 57.661 59.018 -0.031 0.000 1.577 148 C CB 0.017 27.772 27.740 0.025 0.000 2.249 148 C HN 1.050 nan 8.230 nan 0.000 0.497 149 G N 3.154 111.933 108.800 -0.034 0.000 2.915 149 G HA2 0.541 4.500 3.960 -0.001 0.000 0.298 149 G HA3 0.541 4.500 3.960 -0.001 0.000 0.298 149 G C 0.627 175.534 174.900 0.011 0.000 0.837 149 G CA 0.648 45.738 45.100 -0.017 0.000 1.752 149 G HN 1.772 nan 8.290 nan 0.000 0.526 150 A N 0.705 123.553 122.820 0.047 0.000 2.327 150 A HA 0.186 4.506 4.320 -0.001 0.000 0.378 150 A C 1.067 178.727 177.584 0.127 0.000 1.905 150 A CA 0.353 52.443 52.037 0.088 0.000 1.962 150 A CB -0.678 18.367 19.000 0.074 0.000 1.320 150 A HN 2.458 nan 8.150 nan 0.000 0.456 151 A N 3.249 126.204 122.820 0.226 0.000 2.473 151 A HA 0.546 4.865 4.320 -0.001 0.000 0.282 151 A C 0.842 178.601 177.584 0.291 0.000 1.163 151 A CA 1.113 53.353 52.037 0.338 0.000 0.827 151 A CB -0.522 18.818 19.000 0.566 0.000 1.098 151 A HN 2.364 nan 8.150 nan 0.000 0.515 152 T N 2.252 116.904 114.554 0.163 0.000 2.929 152 T HA 0.533 4.882 4.350 -0.001 0.000 0.284 152 T C -0.250 174.542 174.700 0.154 0.000 1.014 152 T CA -0.693 61.495 62.100 0.146 0.000 1.051 152 T CB 0.719 69.598 68.868 0.017 0.000 1.028 152 T HN 0.968 nan 8.240 nan 0.000 0.485 153 L N 3.947 125.225 121.223 0.092 0.000 2.289 153 L HA 0.673 5.012 4.340 -0.001 0.000 0.285 153 L C 0.536 177.282 176.870 -0.207 0.000 1.049 153 L CA 0.291 54.961 54.840 -0.284 0.000 0.804 153 L CB 1.375 43.275 42.059 -0.265 0.000 1.195 153 L HN 0.943 nan 8.230 nan 0.000 0.428 154 S N 3.424 118.963 115.700 -0.268 0.000 3.375 154 S HA 0.683 5.152 4.470 -0.001 0.000 0.178 154 S C 0.666 175.181 174.600 -0.140 0.000 0.868 154 S CA 0.019 58.128 58.200 -0.152 0.000 1.129 154 S CB -0.722 62.412 63.200 -0.111 0.000 1.035 154 S HN 0.977 nan 8.310 nan 0.000 0.840 155 A N 1.290 124.044 122.820 -0.109 0.000 2.561 155 A HA 0.338 4.657 4.320 -0.001 0.000 0.234 155 A C 0.376 177.858 177.584 -0.169 0.000 1.055 155 A CA 0.243 52.215 52.037 -0.109 0.000 0.756 155 A CB -0.292 18.661 19.000 -0.077 0.000 0.986 155 A HN 0.712 nan 8.150 nan 0.000 0.505 156 E N 1.759 121.851 120.200 -0.180 0.000 3.729 156 E HA 0.075 4.425 4.350 -0.001 0.000 0.195 156 E C 0.522 176.965 176.600 -0.262 0.000 1.005 156 E CA -0.399 55.831 56.400 -0.284 0.000 1.356 156 E CB 0.008 29.545 29.700 -0.271 0.000 1.138 156 E HN 0.834 nan 8.360 nan 0.000 0.450 157 R N -0.932 119.454 120.500 -0.190 0.000 3.444 157 R HA 0.098 4.437 4.340 -0.001 0.000 0.171 157 R C 0.093 176.302 176.300 -0.152 0.000 0.726 157 R CA -0.023 55.991 56.100 -0.143 0.000 1.330 157 R CB -0.195 30.041 30.300 -0.106 0.000 0.626 157 R HN -0.045 nan 8.270 nan 0.000 0.480 158 V N 0.607 120.461 119.914 -0.100 0.000 2.610 158 V HA 0.304 4.423 4.120 -0.001 0.000 0.288 158 V C 0.820 176.887 176.094 -0.045 0.000 1.055 158 V CA -0.081 62.174 62.300 -0.075 0.000 0.902 158 V CB 1.163 32.950 31.823 -0.060 0.000 1.030 158 V HN 0.959 nan 8.190 nan 0.000 0.448 159 R N 2.595 123.078 120.500 -0.029 0.000 2.951 159 R HA 0.326 4.665 4.340 -0.001 0.000 0.141 159 R C 2.010 178.305 176.300 -0.008 0.000 0.691 159 R CA 0.935 57.028 56.100 -0.012 0.000 1.548 159 R CB -1.208 29.098 30.300 0.009 0.000 0.559 159 R HN 1.345 nan 8.270 nan 0.000 0.572 160 G N -0.062 108.739 108.800 0.002 0.000 2.507 160 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.221 160 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.221 160 G C 0.829 175.731 174.900 0.003 0.000 1.119 160 G CA 2.237 47.338 45.100 0.003 0.000 0.751 160 G HN 0.990 nan 8.290 nan 0.000 0.574 161 D N -2.014 118.390 120.400 0.007 0.000 1.671 161 D HA -0.062 4.577 4.640 -0.001 0.000 0.578 161 D C 0.234 176.542 176.300 0.014 0.000 1.050 161 D CA -0.379 53.625 54.000 0.008 0.000 1.185 161 D CB -0.746 40.062 40.800 0.013 0.000 2.086 161 D HN 0.220 nan 8.370 nan 0.000 0.429 162 N N 1.116 119.834 118.700 0.030 0.000 2.492 162 N HA 0.139 4.878 4.740 -0.001 0.000 0.260 162 N C -0.134 175.402 175.510 0.043 0.000 1.215 162 N CA 0.113 53.194 53.050 0.052 0.000 0.923 162 N CB 0.973 39.504 38.487 0.073 0.000 1.092 162 N HN 0.104 nan 8.380 nan 0.000 0.448 163 K N 1.366 121.796 120.400 0.049 0.000 2.380 163 K HA -0.001 4.318 4.320 -0.001 0.000 0.267 163 K C -0.383 176.203 176.600 -0.023 0.000 0.990 163 K CA 0.534 56.783 56.287 -0.063 0.000 0.946 163 K CB 0.449 32.847 32.500 -0.171 0.000 0.937 163 K HN 0.500 nan 8.250 nan 0.000 0.491 164 E N 1.934 122.023 120.200 -0.184 0.000 2.191 164 E HA 0.201 4.551 4.350 -0.001 0.000 0.263 164 E C -1.622 174.873 176.600 -0.176 0.000 0.881 164 E CA -0.587 55.795 56.400 -0.031 0.000 0.757 164 E CB 0.697 30.384 29.700 -0.022 0.000 1.147 164 E HN 0.257 nan 8.360 nan 0.000 0.414 165 Y N 1.819 122.129 120.300 0.017 0.000 2.342 165 Y HA 0.315 4.864 4.550 -0.001 0.000 0.334 165 Y C 0.178 176.015 175.900 -0.106 0.000 1.067 165 Y CA -1.069 56.995 58.100 -0.060 0.000 1.128 165 Y CB 1.161 39.614 38.460 -0.010 0.000 1.200 165 Y HN 0.431 nan 8.280 nan 0.000 0.464 166 E N 2.843 122.930 120.200 -0.187 0.000 2.199 166 E HA 0.484 4.833 4.350 -0.001 0.000 0.265 166 E C -1.963 174.310 176.600 -0.545 0.000 0.882 166 E CA -0.650 55.619 56.400 -0.218 0.000 0.759 166 E CB 1.014 30.663 29.700 -0.086 0.000 1.148 166 E HN 0.581 nan 8.360 nan 0.000 0.412 167 Y N 1.427 121.367 120.300 -0.600 0.000 2.567 167 Y HA 0.601 5.150 4.550 -0.001 0.000 0.333 167 Y C 0.201 175.406 175.900 -1.158 0.000 1.106 167 Y CA -0.501 57.108 58.100 -0.818 0.000 1.157 167 Y CB 2.342 40.176 38.460 -1.043 0.000 1.277 167 Y HN 0.695 nan 8.280 nan 0.000 0.490 168 S N -0.048 115.157 115.700 -0.824 0.000 2.596 168 S HA 0.794 5.263 4.470 -0.001 0.000 0.270 168 S C -1.452 172.777 174.600 -0.618 0.000 1.155 168 S CA -0.858 56.748 58.200 -0.990 0.000 0.827 168 S CB 1.584 64.066 63.200 -1.198 0.000 1.130 168 S HN 1.061 nan 8.310 nan 0.000 0.467 169 V N -0.638 118.967 119.914 -0.515 0.000 2.932 169 V HA 0.769 4.889 4.120 -0.001 0.000 0.307 169 V C -1.618 174.324 176.094 -0.254 0.000 1.147 169 V CA -0.626 61.530 62.300 -0.239 0.000 0.951 169 V CB 1.980 33.801 31.823 -0.003 0.000 1.031 169 V HN 0.910 nan 8.190 nan 0.000 0.426 170 E N 2.546 122.623 120.200 -0.205 0.000 2.366 170 E HA 0.651 5.000 4.350 -0.001 0.000 0.266 170 E C -0.906 175.527 176.600 -0.280 0.000 1.051 170 E CA -0.114 56.148 56.400 -0.229 0.000 0.884 170 E CB 1.291 30.895 29.700 -0.160 0.000 1.006 170 E HN 0.937 nan 8.360 nan 0.000 0.417 171 C N 2.951 121.979 119.300 -0.454 0.000 2.817 171 C HA 0.303 4.762 4.460 -0.001 0.000 0.385 171 C C -1.171 173.432 174.990 -0.645 0.000 1.050 171 C CA -0.704 57.924 59.018 -0.651 0.000 1.245 171 C CB 1.221 28.208 27.740 -1.255 0.000 1.706 171 C HN 0.661 nan 8.230 nan 0.000 0.488 172 Q N 2.271 121.876 119.800 -0.325 0.000 2.333 172 Q HA 0.438 4.777 4.340 -0.001 0.000 0.267 172 Q C -0.340 175.615 176.000 -0.074 0.000 1.012 172 Q CA -0.030 55.669 55.803 -0.172 0.000 0.824 172 Q CB 1.242 29.920 28.738 -0.099 0.000 1.290 172 Q HN 0.755 nan 8.270 nan 0.000 0.449 173 E N 2.909 123.124 120.200 0.025 0.000 2.376 173 E HA -0.040 4.310 4.350 -0.001 0.000 0.266 173 E C -0.229 176.396 176.600 0.042 0.000 1.009 173 E CA -0.177 56.275 56.400 0.087 0.000 0.902 173 E CB 0.715 30.503 29.700 0.147 0.000 0.972 173 E HN 0.666 nan 8.360 nan 0.000 0.439 174 D N 2.330 122.751 120.400 0.035 0.000 2.158 174 D HA -0.112 4.527 4.640 -0.001 0.000 0.197 174 D C -0.139 176.175 176.300 0.024 0.000 0.995 174 D CA 1.262 55.275 54.000 0.021 0.000 0.846 174 D CB 0.170 40.981 40.800 0.019 0.000 0.941 174 D HN 0.134 nan 8.370 nan 0.000 0.456 175 S N -0.350 115.371 115.700 0.035 0.000 2.620 175 S HA 0.608 5.078 4.470 -0.001 0.000 0.244 175 S C -0.200 174.430 174.600 0.049 0.000 1.192 175 S CA -0.705 57.516 58.200 0.034 0.000 1.148 175 S CB 1.717 64.933 63.200 0.027 0.000 1.106 175 S HN 0.297 nan 8.310 nan 0.000 0.474 176 A N 0.912 123.764 122.820 0.053 0.000 2.336 176 A HA 0.694 5.013 4.320 -0.001 0.000 0.278 176 A C 1.068 178.691 177.584 0.065 0.000 1.371 176 A CA -0.211 51.870 52.037 0.073 0.000 0.842 176 A CB 0.168 19.215 19.000 0.077 0.000 1.363 176 A HN 0.972 nan 8.150 nan 0.000 0.517 177 C N -2.366 116.982 119.300 0.079 0.000 4.183 177 C HA 0.348 4.808 4.460 -0.001 0.000 0.332 177 C C -1.684 173.360 174.990 0.090 0.000 2.007 177 C CA 0.362 59.421 59.018 0.068 0.000 1.657 177 C CB -1.262 26.512 27.740 0.057 0.000 3.022 177 C HN 0.796 nan 8.230 nan 0.000 0.579 178 P HA -0.370 nan 4.420 nan 0.000 0.277 178 P C 1.211 178.608 177.300 0.162 0.000 0.814 178 P CA 3.307 66.504 63.100 0.161 0.000 0.981 178 P CB -1.243 30.560 31.700 0.171 0.000 0.903 179 A N -0.701 122.261 122.820 0.237 0.000 2.255 179 A HA 0.113 4.432 4.320 -0.001 0.000 0.218 179 A C 1.163 178.810 177.584 0.106 0.000 1.175 179 A CA 1.725 53.895 52.037 0.222 0.000 0.682 179 A CB -1.351 17.701 19.000 0.087 0.000 0.784 179 A HN 0.615 nan 8.150 nan 0.000 0.482 180 A N -0.176 122.683 122.820 0.065 0.000 2.316 180 A HA 0.457 4.776 4.320 -0.001 0.000 0.284 180 A C 0.308 177.884 177.584 -0.014 0.000 1.115 180 A CA -0.388 51.663 52.037 0.023 0.000 0.812 180 A CB 0.156 19.168 19.000 0.019 0.000 1.064 180 A HN 0.449 nan 8.150 nan 0.000 0.489 181 E N 2.227 122.397 120.200 -0.050 0.000 2.059 181 E HA 0.041 4.390 4.350 -0.001 0.000 0.262 181 E C -0.403 176.112 176.600 -0.141 0.000 1.230 181 E CA -0.077 56.254 56.400 -0.115 0.000 0.951 181 E CB -0.086 29.553 29.700 -0.102 0.000 1.038 181 E HN 0.632 nan 8.360 nan 0.000 0.425 182 E N 2.635 122.726 120.200 -0.182 0.000 2.417 182 E HA -0.029 4.320 4.350 -0.001 0.000 0.261 182 E C 0.429 176.811 176.600 -0.363 0.000 1.000 182 E CA 0.268 56.577 56.400 -0.151 0.000 0.919 182 E CB 0.776 30.461 29.700 -0.024 0.000 0.955 182 E HN 0.503 nan 8.360 nan 0.000 0.455 183 S N 3.165 118.815 115.700 -0.083 0.000 2.540 183 S HA 0.167 4.636 4.470 -0.001 0.000 0.222 183 S C 0.396 175.162 174.600 0.277 0.000 1.008 183 S CA -0.468 57.712 58.200 -0.034 0.000 0.939 183 S CB 0.411 63.606 63.200 -0.007 0.000 0.865 183 S HN 0.380 nan 8.310 nan 0.000 0.499 184 L N 2.894 124.368 121.223 0.418 0.000 2.356 184 L HA 0.583 4.922 4.340 -0.001 0.000 0.277 184 L C -2.901 174.135 176.870 0.277 0.000 0.996 184 L CA -2.193 52.840 54.840 0.321 0.000 0.822 184 L CB 2.357 44.498 42.059 0.137 0.000 1.256 184 L HN 0.009 nan 8.230 nan 0.000 0.413 185 P HA 0.218 nan 4.420 nan 0.000 0.276 185 P C -0.443 176.654 177.300 -0.337 0.000 1.244 185 P CA -0.593 62.186 63.100 -0.535 0.000 0.801 185 P CB 0.952 32.169 31.700 -0.806 0.000 1.006 186 I N 1.641 121.926 120.570 -0.474 0.000 2.720 186 I HA 0.151 4.321 4.170 -0.001 0.000 0.287 186 I C 0.875 176.593 176.117 -0.664 0.000 1.090 186 I CA 0.104 61.099 61.300 -0.509 0.000 1.384 186 I CB -0.359 37.241 38.000 -0.666 0.000 1.420 186 I HN 0.310 nan 8.210 nan 0.000 0.575 187 E N 4.608 124.571 120.200 -0.394 0.000 2.220 187 E HA 0.370 4.719 4.350 -0.001 0.000 0.256 187 E C -1.131 175.372 176.600 -0.161 0.000 0.881 187 E CA -0.564 55.663 56.400 -0.289 0.000 0.766 187 E CB 2.133 31.737 29.700 -0.159 0.000 1.187 187 E HN 0.155 nan 8.360 nan 0.000 0.419 188 V N 4.011 123.844 119.914 -0.135 0.000 2.427 188 V HA 0.465 4.584 4.120 -0.001 0.000 0.286 188 V C -0.087 176.027 176.094 0.032 0.000 1.034 188 V CA -0.508 61.823 62.300 0.051 0.000 0.893 188 V CB 1.248 33.208 31.823 0.229 0.000 0.982 188 V HN 0.610 nan 8.190 nan 0.000 0.452 189 M N 5.222 124.841 119.600 0.033 0.000 2.106 189 M HA 0.464 4.944 4.480 -0.001 0.000 0.288 189 M C -0.988 175.302 176.300 -0.016 0.000 0.941 189 M CA -0.130 55.166 55.300 -0.008 0.000 0.934 189 M CB 2.027 34.608 32.600 -0.032 0.000 1.551 189 M HN 0.365 nan 8.290 nan 0.000 0.437 190 V N 1.762 121.641 119.914 -0.058 0.000 2.328 190 V HA 0.362 4.481 4.120 -0.001 0.000 0.278 190 V C -0.458 175.541 176.094 -0.158 0.000 1.021 190 V CA -0.821 61.396 62.300 -0.139 0.000 0.838 190 V CB 1.017 32.650 31.823 -0.317 0.000 0.999 190 V HN 0.632 nan 8.190 nan 0.000 0.447 191 D N 4.726 125.053 120.400 -0.122 0.000 2.453 191 D HA 0.462 5.101 4.640 -0.001 0.000 0.223 191 D C 0.377 176.494 176.300 -0.306 0.000 1.183 191 D CA 0.327 54.215 54.000 -0.186 0.000 0.933 191 D CB 1.578 42.422 40.800 0.073 0.000 1.038 191 D HN 0.744 nan 8.370 nan 0.000 0.513 192 A N 2.096 124.622 122.820 -0.489 0.000 2.309 192 A HA 0.557 4.877 4.320 -0.001 0.000 0.298 192 A C -0.143 177.117 177.584 -0.541 0.000 1.165 192 A CA -0.496 51.259 52.037 -0.470 0.000 0.821 192 A CB 0.825 19.718 19.000 -0.179 0.000 1.102 192 A HN 0.285 nan 8.150 nan 0.000 0.500 193 V N 2.910 122.563 119.914 -0.435 0.000 2.524 193 V HA 0.278 4.398 4.120 -0.001 0.000 0.297 193 V C -0.797 175.212 176.094 -0.142 0.000 1.035 193 V CA -0.482 61.691 62.300 -0.212 0.000 0.867 193 V CB 1.249 33.011 31.823 -0.103 0.000 1.004 193 V HN 0.953 nan 8.190 nan 0.000 0.426 194 H N 4.432 123.404 119.070 -0.163 0.000 2.700 194 H HA 0.549 5.104 4.556 -0.001 0.000 0.269 194 H C 0.426 175.695 175.328 -0.099 0.000 1.222 194 H CA -0.396 55.569 56.048 -0.139 0.000 1.254 194 H CB 0.230 29.929 29.762 -0.105 0.000 1.413 194 H HN 0.790 nan 8.280 nan 0.000 0.507 195 K N 1.183 121.458 120.400 -0.208 0.000 5.342 195 K HA -0.268 4.051 4.320 -0.001 0.000 0.263 195 K C 0.791 177.326 176.600 -0.109 0.000 0.748 195 K CA 2.005 58.148 56.287 -0.240 0.000 0.857 195 K CB -1.396 30.831 32.500 -0.455 0.000 0.775 195 K HN 0.471 nan 8.250 nan 0.000 0.820 196 L N 0.971 122.129 121.223 -0.108 0.000 2.556 196 L HA 0.110 4.449 4.340 -0.001 0.000 0.226 196 L C 1.012 178.141 176.870 0.432 0.000 1.089 196 L CA 0.227 55.161 54.840 0.158 0.000 0.864 196 L CB 0.047 42.274 42.059 0.280 0.000 1.067 196 L HN 0.369 nan 8.230 nan 0.000 0.477 197 K N 0.263 120.843 120.400 0.300 0.000 2.102 197 K HA 0.121 4.440 4.320 -0.001 0.000 0.244 197 K C -1.220 175.526 176.600 0.243 0.000 1.021 197 K CA -0.254 56.279 56.287 0.409 0.000 0.913 197 K CB 1.158 33.846 32.500 0.313 0.000 1.062 197 K HN -0.104 nan 8.250 nan 0.000 0.485 198 Y N 0.180 120.525 120.300 0.075 0.000 2.436 198 Y HA 0.319 4.869 4.550 -0.001 0.000 0.327 198 Y C -1.741 174.090 175.900 -0.114 0.000 1.138 198 Y CA -0.520 57.545 58.100 -0.058 0.000 1.042 198 Y CB 1.932 40.322 38.460 -0.118 0.000 1.302 198 Y HN 0.844 nan 8.280 nan 0.000 0.439 199 E N 3.463 123.137 120.200 -0.877 0.000 2.392 199 E HA 0.363 4.712 4.350 -0.001 0.000 0.269 199 E C -1.817 174.074 176.600 -1.182 0.000 0.924 199 E CA -1.229 54.691 56.400 -0.800 0.000 0.784 199 E CB 2.634 31.963 29.700 -0.617 0.000 1.292 199 E HN 0.627 nan 8.360 nan 0.000 0.447 200 Q N 1.435 120.710 119.800 -0.876 0.000 2.356 200 Q HA 0.409 4.748 4.340 -0.001 0.000 0.270 200 Q C -1.854 173.728 176.000 -0.696 0.000 1.058 200 Q CA -0.614 54.797 55.803 -0.653 0.000 0.802 200 Q CB 1.224 29.759 28.738 -0.337 0.000 1.303 200 Q HN 0.551 nan 8.270 nan 0.000 0.444 201 Y N 1.131 121.301 120.300 -0.215 0.000 2.391 201 Y HA 0.462 5.011 4.550 -0.001 0.000 0.341 201 Y C 0.058 175.914 175.900 -0.073 0.000 0.965 201 Y CA -0.583 57.430 58.100 -0.145 0.000 1.067 201 Y CB 2.476 40.828 38.460 -0.179 0.000 1.199 201 Y HN 0.670 nan 8.280 nan 0.000 0.450 202 T N -0.913 113.727 114.554 0.144 0.000 2.916 202 T HA 0.811 5.160 4.350 -0.001 0.000 0.292 202 T C -0.759 174.019 174.700 0.130 0.000 1.064 202 T CA -0.902 61.248 62.100 0.084 0.000 1.011 202 T CB 1.985 70.862 68.868 0.014 0.000 1.152 202 T HN 0.518 nan 8.240 nan 0.000 0.510 203 S N 0.055 115.802 115.700 0.078 0.000 2.533 203 S HA 0.674 5.144 4.470 -0.001 0.000 0.271 203 S C -1.468 173.067 174.600 -0.108 0.000 1.143 203 S CA -0.616 57.638 58.200 0.091 0.000 0.891 203 S CB 1.712 65.066 63.200 0.256 0.000 1.105 203 S HN 0.877 nan 8.310 nan 0.000 0.468 204 S N 2.665 118.281 115.700 -0.139 0.000 2.532 204 S HA 0.938 5.407 4.470 -0.001 0.000 0.299 204 S C -1.555 172.863 174.600 -0.302 0.000 1.105 204 S CA -0.551 57.431 58.200 -0.365 0.000 1.018 204 S CB 0.648 63.700 63.200 -0.247 0.000 1.021 204 S HN 0.670 nan 8.310 nan 0.000 0.483 205 F N 0.295 120.068 119.950 -0.295 0.000 2.688 205 F HA 0.643 5.169 4.527 -0.001 0.000 0.308 205 F C -1.719 173.884 175.800 -0.328 0.000 1.117 205 F CA -1.732 56.097 58.000 -0.284 0.000 0.976 205 F CB 0.352 39.241 39.000 -0.184 0.000 1.291 205 F HN 0.390 nan 8.300 nan 0.000 0.439 206 F N 2.685 122.762 119.950 0.211 0.000 2.397 206 F HA 0.426 4.952 4.527 -0.001 0.000 0.331 206 F C 1.389 177.292 175.800 0.173 0.000 1.090 206 F CA -1.064 57.020 58.000 0.140 0.000 1.065 206 F CB 1.156 40.204 39.000 0.080 0.000 1.184 206 F HN 0.391 nan 8.300 nan 0.000 0.499 207 I N 2.040 122.807 120.570 0.328 0.000 2.151 207 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 207 I C 2.546 178.676 176.117 0.021 0.000 1.080 207 I CA 1.590 62.958 61.300 0.113 0.000 1.339 207 I CB -1.147 36.891 38.000 0.063 0.000 1.039 207 I HN 0.647 nan 8.210 nan 0.000 0.409 208 R N 0.883 121.421 120.500 0.064 0.000 2.133 208 R HA -0.215 4.125 4.340 -0.001 0.000 0.247 208 R C 1.480 177.855 176.300 0.125 0.000 1.151 208 R CA 1.944 58.039 56.100 -0.009 0.000 0.971 208 R CB -0.942 29.157 30.300 -0.334 0.000 0.866 208 R HN 0.333 nan 8.270 nan 0.000 0.447 209 D N 1.214 121.754 120.400 0.233 0.000 2.264 209 D HA -0.068 4.571 4.640 -0.001 0.000 0.208 209 D C 1.848 178.215 176.300 0.111 0.000 0.966 209 D CA 1.210 55.379 54.000 0.282 0.000 0.864 209 D CB -0.003 40.974 40.800 0.296 0.000 0.933 209 D HN 0.512 nan 8.370 nan 0.000 0.499 210 I N -1.738 118.841 120.570 0.015 0.000 3.956 210 I HA 0.070 4.240 4.170 -0.001 0.000 0.333 210 I C 0.073 176.132 176.117 -0.096 0.000 1.302 210 I CA -0.168 61.075 61.300 -0.094 0.000 1.122 210 I CB 0.225 38.055 38.000 -0.285 0.000 1.013 210 I HN -0.307 nan 8.210 nan 0.000 0.405 211 I N 3.432 123.949 120.570 -0.087 0.000 2.752 211 I HA -0.068 4.102 4.170 -0.001 0.000 0.289 211 I C 0.544 176.627 176.117 -0.058 0.000 1.197 211 I CA 0.862 62.099 61.300 -0.106 0.000 1.432 211 I CB 0.251 38.180 38.000 -0.120 0.000 1.359 211 I HN 0.346 nan 8.210 nan 0.000 0.571 212 K N 8.374 128.754 120.400 -0.034 0.000 3.098 212 K HA 0.359 4.679 4.320 -0.001 0.000 0.170 212 K C -2.581 174.004 176.600 -0.025 0.000 1.106 212 K CA -1.203 55.056 56.287 -0.047 0.000 0.864 212 K CB 0.725 33.202 32.500 -0.040 0.000 1.047 212 K HN 0.183 nan 8.250 nan 0.000 0.609 213 P HA -0.074 nan 4.420 nan 0.000 0.271 213 P C -0.372 176.894 177.300 -0.057 0.000 1.212 213 P CA 0.091 63.150 63.100 -0.068 0.000 0.788 213 P CB 0.567 31.985 31.700 -0.471 0.000 0.865 214 D N 0.365 120.767 120.400 0.003 0.000 2.411 214 D HA 0.331 4.970 4.640 -0.001 0.000 0.251 214 D C -2.158 174.130 176.300 -0.020 0.000 1.201 214 D CA -1.593 52.419 54.000 0.019 0.000 0.996 214 D CB -0.619 40.232 40.800 0.085 0.000 1.101 214 D HN 0.186 nan 8.370 nan 0.000 0.504 215 P HA 0.266 nan 4.420 nan 0.000 0.279 215 P C -2.469 174.863 177.300 0.054 0.000 1.239 215 P CA -1.089 62.016 63.100 0.008 0.000 0.789 215 P CB 0.457 32.173 31.700 0.027 0.000 0.933 216 P HA 0.024 nan 4.420 nan 0.000 0.268 216 P C -0.421 176.972 177.300 0.155 0.000 1.208 216 P CA 0.204 63.393 63.100 0.148 0.000 0.777 216 P CB 0.295 32.047 31.700 0.086 0.000 0.875 217 K N 0.893 121.414 120.400 0.203 0.000 2.185 217 K HA 0.431 4.751 4.320 -0.001 0.000 0.240 217 K C -0.314 176.387 176.600 0.168 0.000 0.983 217 K CA -0.992 55.394 56.287 0.165 0.000 0.873 217 K CB 0.656 33.250 32.500 0.156 0.000 1.118 217 K HN 0.406 nan 8.250 nan 0.000 0.441 218 N N 0.944 119.719 118.700 0.125 0.000 2.688 218 N HA -0.165 4.574 4.740 -0.001 0.000 0.258 218 N C -0.990 174.592 175.510 0.119 0.000 1.016 218 N CA 0.182 53.294 53.050 0.104 0.000 0.747 218 N CB -1.287 37.253 38.487 0.088 0.000 0.895 218 N HN 0.341 nan 8.380 nan 0.000 0.543 219 L N 0.584 121.884 121.223 0.128 0.000 2.638 219 L HA 0.083 4.423 4.340 -0.001 0.000 0.273 219 L C 0.813 177.739 176.870 0.093 0.000 1.147 219 L CA 1.213 56.143 54.840 0.150 0.000 0.941 219 L CB -0.101 42.029 42.059 0.118 0.000 1.251 219 L HN 0.247 nan 8.230 nan 0.000 0.479 220 Q N 3.514 123.362 119.800 0.079 0.000 2.320 220 Q HA 0.549 4.888 4.340 -0.001 0.000 0.268 220 Q C -0.895 175.119 176.000 0.025 0.000 1.023 220 Q CA -0.695 55.132 55.803 0.039 0.000 0.744 220 Q CB 2.083 30.834 28.738 0.023 0.000 1.246 220 Q HN 0.426 nan 8.270 nan 0.000 0.462 221 L N 0.338 121.574 121.223 0.022 0.000 2.358 221 L HA 0.692 5.031 4.340 -0.001 0.000 0.268 221 L C 0.069 176.939 176.870 0.000 0.000 1.032 221 L CA -0.532 54.315 54.840 0.012 0.000 0.805 221 L CB 0.857 42.926 42.059 0.016 0.000 1.253 221 L HN 0.315 nan 8.230 nan 0.000 0.452 222 K N 1.428 121.825 120.400 -0.005 0.000 2.764 222 K HA 0.384 4.703 4.320 -0.001 0.000 0.239 222 K C -2.655 173.940 176.600 -0.009 0.000 1.048 222 K CA -1.338 54.944 56.287 -0.008 0.000 1.057 222 K CB 1.637 34.129 32.500 -0.013 0.000 1.251 222 K HN 0.538 nan 8.250 nan 0.000 0.524 223 P HA 0.138 nan 4.420 nan 0.000 0.274 223 P C -0.528 176.768 177.300 -0.008 0.000 1.260 223 P CA -0.507 62.588 63.100 -0.008 0.000 0.793 223 P CB 1.086 32.781 31.700 -0.009 0.000 1.048 224 L N -0.349 120.869 121.223 -0.008 0.000 2.313 224 L HA 0.424 4.764 4.340 -0.001 0.000 0.268 224 L C 0.880 177.746 176.870 -0.008 0.000 1.010 224 L CA -1.080 53.756 54.840 -0.008 0.000 0.814 224 L CB 1.269 43.323 42.059 -0.007 0.000 1.304 224 L HN 0.257 nan 8.230 nan 0.000 0.441 225 K N 1.650 122.046 120.400 -0.007 0.000 2.416 225 K HA 0.097 4.416 4.320 -0.001 0.000 0.283 225 K C -0.253 176.343 176.600 -0.007 0.000 1.037 225 K CA 0.478 56.761 56.287 -0.007 0.000 0.995 225 K CB -0.083 32.413 32.500 -0.006 0.000 0.938 225 K HN 0.645 nan 8.250 nan 0.000 0.475 226 N N 0.985 119.680 118.700 -0.007 0.000 2.746 226 N HA -0.204 4.535 4.740 -0.001 0.000 0.250 226 N C -1.350 174.155 175.510 -0.008 0.000 1.055 226 N CA 0.287 53.333 53.050 -0.007 0.000 0.699 226 N CB -0.609 37.874 38.487 -0.007 0.000 0.919 226 N HN 0.301 nan 8.380 nan 0.000 0.548 227 S N -1.369 114.325 115.700 -0.009 0.000 2.537 227 S HA 0.756 5.225 4.470 -0.001 0.000 0.271 227 S C -0.028 174.565 174.600 -0.012 0.000 1.148 227 S CA -0.168 58.026 58.200 -0.010 0.000 0.868 227 S CB 1.565 64.759 63.200 -0.009 0.000 1.115 227 S HN 0.477 nan 8.310 nan 0.000 0.461 228 R N 2.003 122.495 120.500 -0.014 0.000 3.179 228 R HA 0.505 4.844 4.340 -0.001 0.000 0.317 228 R C 0.097 176.387 176.300 -0.017 0.000 1.331 228 R CA -0.295 55.795 56.100 -0.017 0.000 1.184 228 R CB -0.176 30.113 30.300 -0.019 0.000 1.408 228 R HN 0.633 nan 8.270 nan 0.000 0.598 229 Q N 0.086 119.877 119.800 -0.014 0.000 2.433 229 Q HA 0.777 5.116 4.340 -0.001 0.000 0.279 229 Q C -1.725 174.269 176.000 -0.010 0.000 1.105 229 Q CA -0.873 54.923 55.803 -0.012 0.000 0.815 229 Q CB 2.712 31.444 28.738 -0.009 0.000 1.403 229 Q HN 0.242 nan 8.270 nan 0.000 0.435 230 V N 0.541 120.451 119.914 -0.007 0.000 2.891 230 V HA 0.212 4.331 4.120 -0.001 0.000 0.304 230 V C -1.083 175.013 176.094 0.003 0.000 1.171 230 V CA -0.944 61.354 62.300 -0.004 0.000 0.943 230 V CB 2.028 33.849 31.823 -0.003 0.000 1.037 230 V HN 0.660 nan 8.190 nan 0.000 0.427 231 E N 2.175 122.374 120.200 -0.002 0.000 2.167 231 E HA 0.624 4.973 4.350 -0.001 0.000 0.284 231 E C -0.277 176.320 176.600 -0.006 0.000 1.016 231 E CA -0.332 56.064 56.400 -0.007 0.000 0.817 231 E CB 1.892 31.579 29.700 -0.021 0.000 1.080 231 E HN 0.627 nan 8.360 nan 0.000 0.397 232 V N 0.954 120.878 119.914 0.015 0.000 3.019 232 V HA 0.847 4.966 4.120 -0.001 0.000 0.317 232 V C 0.090 176.147 176.094 -0.061 0.000 1.094 232 V CA -0.981 61.345 62.300 0.044 0.000 1.000 232 V CB 2.124 34.033 31.823 0.143 0.000 1.060 232 V HN 0.835 nan 8.190 nan 0.000 0.443 233 S N 0.079 115.763 115.700 -0.027 0.000 2.556 233 S HA 0.861 5.331 4.470 -0.001 0.000 0.271 233 S C -1.298 173.325 174.600 0.037 0.000 1.135 233 S CA -0.896 57.139 58.200 -0.275 0.000 0.858 233 S CB 1.788 64.821 63.200 -0.280 0.000 1.114 233 S HN 1.059 nan 8.310 nan 0.000 0.468 234 W N 0.317 121.548 121.300 -0.116 0.000 3.429 234 W HA 0.916 5.575 4.660 -0.001 0.000 0.355 234 W C -1.081 175.409 176.519 -0.049 0.000 1.131 234 W CA -0.933 56.353 57.345 -0.098 0.000 1.031 234 W CB 0.631 29.980 29.460 -0.185 0.000 1.534 234 W HN 0.687 nan 8.180 nan 0.000 0.605 235 E N -0.272 120.122 120.200 0.324 0.000 2.363 235 E HA 0.180 4.529 4.350 -0.001 0.000 0.281 235 E C -1.649 175.234 176.600 0.471 0.000 0.953 235 E CA -1.047 55.547 56.400 0.324 0.000 0.778 235 E CB 2.123 31.960 29.700 0.229 0.000 1.220 235 E HN 0.280 nan 8.360 nan 0.000 0.431 236 Y N 1.359 121.825 120.300 0.277 0.000 2.709 236 Y HA 0.034 4.583 4.550 -0.001 0.000 0.348 236 Y C -1.846 174.169 175.900 0.191 0.000 1.267 236 Y CA -0.668 57.544 58.100 0.187 0.000 1.486 236 Y CB -0.296 38.073 38.460 -0.151 0.000 1.356 236 Y HN 0.326 nan 8.280 nan 0.000 0.639 237 P HA 0.173 nan 4.420 nan 0.000 0.283 237 P C -0.171 177.332 177.300 0.338 0.000 1.271 237 P CA -0.421 62.839 63.100 0.267 0.000 0.841 237 P CB 1.069 32.878 31.700 0.182 0.000 1.122 238 D N -0.428 120.136 120.400 0.273 0.000 2.264 238 D HA -0.110 4.529 4.640 -0.001 0.000 0.208 238 D C 1.675 178.129 176.300 0.256 0.000 0.966 238 D CA 1.750 55.912 54.000 0.270 0.000 0.864 238 D CB -0.468 40.449 40.800 0.195 0.000 0.933 238 D HN 0.514 nan 8.370 nan 0.000 0.499 239 T N -1.923 112.771 114.554 0.233 0.000 2.788 239 T HA -0.199 4.150 4.350 -0.001 0.000 0.268 239 T C 1.127 175.993 174.700 0.277 0.000 1.044 239 T CA 0.208 62.430 62.100 0.204 0.000 1.139 239 T CB -0.589 68.385 68.868 0.176 0.000 0.867 239 T HN 0.275 nan 8.240 nan 0.000 0.454 240 W N 2.273 123.647 121.300 0.123 0.000 2.186 240 W HA 0.189 4.848 4.660 -0.001 0.000 0.355 240 W C -0.328 176.306 176.519 0.191 0.000 1.293 240 W CA -0.380 57.047 57.345 0.137 0.000 1.316 240 W CB 0.353 29.909 29.460 0.160 0.000 1.212 240 W HN 0.138 nan 8.180 nan 0.000 0.610 241 S N 1.577 116.658 115.700 -1.031 0.000 2.548 241 S HA 0.107 4.577 4.470 -0.001 0.000 0.277 241 S C 0.140 174.694 174.600 -0.077 0.000 1.315 241 S CA -0.227 57.519 58.200 -0.758 0.000 1.050 241 S CB 1.032 63.369 63.200 -1.438 0.000 0.918 241 S HN 0.397 nan 8.310 nan 0.000 0.497 242 T N 2.462 117.137 114.554 0.201 0.000 2.794 242 T HA 0.622 4.972 4.350 -0.001 0.000 0.280 242 T C -2.825 172.044 174.700 0.281 0.000 0.987 242 T CA -2.010 60.252 62.100 0.271 0.000 0.993 242 T CB 1.198 70.145 68.868 0.133 0.000 0.939 242 T HN 0.323 nan 8.240 nan 0.000 0.449 243 P HA 0.352 nan 4.420 nan 0.000 0.290 243 P C 0.268 177.741 177.300 0.288 0.000 1.276 243 P CA -0.585 62.559 63.100 0.074 0.000 0.808 243 P CB 0.768 32.453 31.700 -0.026 0.000 0.966 244 H N -0.043 119.147 119.070 0.201 0.000 2.518 244 H HA -0.085 4.470 4.556 -0.001 0.000 0.289 244 H C 1.740 177.197 175.328 0.215 0.000 1.051 244 H CA 0.818 57.023 56.048 0.262 0.000 1.280 244 H CB -0.235 29.360 29.762 -0.279 0.000 1.380 244 H HN 0.403 nan 8.280 nan 0.000 0.566 245 S N 0.381 116.198 115.700 0.194 0.000 2.402 245 S HA -0.257 4.213 4.470 -0.001 0.000 0.233 245 S C 1.643 176.362 174.600 0.197 0.000 1.030 245 S CA 1.708 59.997 58.200 0.148 0.000 1.003 245 S CB -0.264 62.975 63.200 0.065 0.000 0.813 245 S HN 0.552 nan 8.310 nan 0.000 0.477 246 Y N 0.242 120.552 120.300 0.016 0.000 2.583 246 Y HA 0.398 4.948 4.550 -0.001 0.000 0.270 246 Y C 0.466 176.385 175.900 0.032 0.000 1.113 246 Y CA -0.605 57.421 58.100 -0.124 0.000 1.307 246 Y CB 0.082 38.262 38.460 -0.466 0.000 1.369 246 Y HN 0.132 nan 8.280 nan 0.000 0.506 247 F N 2.425 122.665 119.950 0.483 0.000 2.626 247 F HA 0.120 4.646 4.527 -0.001 0.000 0.374 247 F C 0.570 176.839 175.800 0.782 0.000 1.184 247 F CA -0.352 57.940 58.000 0.487 0.000 1.339 247 F CB -0.370 38.785 39.000 0.258 0.000 1.730 247 F HN -0.078 nan 8.300 nan 0.000 0.650 248 S N 1.878 118.012 115.700 0.723 0.000 2.549 248 S HA 0.327 4.796 4.470 -0.001 0.000 0.283 248 S C 0.251 174.997 174.600 0.243 0.000 1.320 248 S CA -0.414 58.114 58.200 0.547 0.000 1.058 248 S CB 0.893 64.314 63.200 0.367 0.000 0.882 248 S HN 0.324 nan 8.310 nan 0.000 0.498 249 L N 1.779 123.024 121.223 0.038 0.000 2.347 249 L HA 0.733 5.073 4.340 -0.001 0.000 0.268 249 L C 0.529 177.035 176.870 -0.606 0.000 1.019 249 L CA -0.563 53.887 54.840 -0.651 0.000 0.806 249 L CB 1.900 43.085 42.059 -1.456 0.000 1.339 249 L HN 0.632 nan 8.230 nan 0.000 0.463 250 T N -0.949 113.089 114.554 -0.859 0.000 2.894 250 T HA 0.635 4.985 4.350 -0.001 0.000 0.309 250 T C -1.134 173.185 174.700 -0.634 0.000 1.208 250 T CA -0.434 61.385 62.100 -0.469 0.000 1.016 250 T CB 1.017 69.750 68.868 -0.226 0.000 1.192 250 T HN 0.198 nan 8.240 nan 0.000 0.491 251 F N 1.146 121.224 119.950 0.214 0.000 2.631 251 F HA 0.867 5.394 4.527 -0.001 0.000 0.350 251 F C 0.723 176.711 175.800 0.313 0.000 1.080 251 F CA -0.990 57.139 58.000 0.216 0.000 1.026 251 F CB 0.879 39.805 39.000 -0.124 0.000 1.347 251 F HN 0.821 nan 8.300 nan 0.000 0.501 252 C N -0.126 119.256 119.300 0.135 0.000 2.973 252 C HA 0.945 5.405 4.460 -0.001 0.000 0.329 252 C C -1.151 173.711 174.990 -0.213 0.000 1.327 252 C CA -0.562 58.345 59.018 -0.185 0.000 1.632 252 C CB 1.774 29.125 27.740 -0.648 0.000 2.098 252 C HN 0.546 nan 8.230 nan 0.000 0.469 253 V N 3.756 123.494 119.914 -0.293 0.000 2.757 253 V HA 0.265 4.384 4.120 -0.001 0.000 0.262 253 V C -0.246 175.666 176.094 -0.303 0.000 0.971 253 V CA -0.111 62.043 62.300 -0.243 0.000 0.906 253 V CB 0.828 32.544 31.823 -0.178 0.000 1.056 253 V HN 0.965 nan 8.190 nan 0.000 0.489 254 Q N 1.945 121.485 119.800 -0.433 0.000 2.247 254 Q HA 0.789 5.129 4.340 -0.001 0.000 0.184 254 Q C -0.086 175.685 176.000 -0.382 0.000 1.067 254 Q CA 0.008 55.506 55.803 -0.508 0.000 1.115 254 Q CB 1.773 29.985 28.738 -0.876 0.000 1.147 254 Q HN 0.727 nan 8.270 nan 0.000 0.599 266 R N 0.138 120.535 120.500 -0.171 0.000 2.438 266 R HA 0.687 5.026 4.340 -0.001 0.000 0.287 266 R C -0.182 175.809 176.300 -0.515 0.000 1.077 266 R CA -0.148 55.739 56.100 -0.356 0.000 1.034 266 R CB 0.678 30.747 30.300 -0.384 0.000 0.993 266 R HN 0.489 nan 8.270 nan 0.000 0.459 267 V N 2.515 122.079 119.914 -0.583 0.000 2.815 267 V HA 0.945 5.064 4.120 -0.001 0.000 0.314 267 V C -1.284 174.416 176.094 -0.656 0.000 1.064 267 V CA -1.046 60.991 62.300 -0.439 0.000 0.952 267 V CB 1.800 33.539 31.823 -0.140 0.000 1.020 267 V HN 0.756 nan 8.190 nan 0.000 0.439 268 F N 3.483 123.492 119.950 0.097 0.000 2.539 268 F HA 0.723 5.249 4.527 -0.001 0.000 0.318 268 F C 0.223 176.137 175.800 0.191 0.000 1.135 268 F CA -0.391 57.699 58.000 0.150 0.000 0.915 268 F CB 2.168 41.262 39.000 0.157 0.000 1.176 268 F HN 0.642 nan 8.300 nan 0.000 0.440 269 T N -0.088 114.728 114.554 0.436 0.000 2.887 269 T HA 0.370 4.719 4.350 -0.001 0.000 0.292 269 T C -0.274 174.707 174.700 0.468 0.000 1.087 269 T CA -0.507 61.831 62.100 0.396 0.000 1.009 269 T CB 1.508 70.597 68.868 0.368 0.000 1.203 269 T HN 0.549 nan 8.240 nan 0.000 0.518 270 D N 0.703 121.326 120.400 0.371 0.000 2.398 270 D HA 0.244 4.883 4.640 -0.001 0.000 0.210 270 D C 0.024 176.588 176.300 0.441 0.000 1.094 270 D CA 0.174 54.399 54.000 0.375 0.000 0.839 270 D CB 0.498 41.422 40.800 0.207 0.000 0.963 270 D HN 0.345 nan 8.370 nan 0.000 0.506 271 K N 0.656 121.263 120.400 0.345 0.000 2.205 271 K HA 0.144 4.463 4.320 -0.001 0.000 0.279 271 K C 1.309 177.868 176.600 -0.070 0.000 1.027 271 K CA -0.066 56.312 56.287 0.151 0.000 0.932 271 K CB 1.479 34.014 32.500 0.059 0.000 1.032 271 K HN -0.078 nan 8.250 nan 0.000 0.466 272 T N -1.656 112.698 114.554 -0.333 0.000 3.155 272 T HA -0.064 4.286 4.350 -0.001 0.000 0.264 272 T C 0.646 174.253 174.700 -1.822 0.000 1.160 272 T CA 0.434 61.872 62.100 -1.104 0.000 1.075 272 T CB -0.206 68.320 68.868 -0.569 0.000 0.921 272 T HN 0.475 nan 8.240 nan 0.000 0.533 273 S N -0.241 114.828 115.700 -1.052 0.000 2.745 273 S HA 0.958 5.428 4.470 -0.001 0.000 0.306 273 S C -0.544 173.842 174.600 -0.357 0.000 1.137 273 S CA -0.600 57.121 58.200 -0.799 0.000 0.900 273 S CB 1.891 64.861 63.200 -0.384 0.000 1.176 273 S HN 1.060 nan 8.310 nan 0.000 0.520 274 A N 0.201 122.940 122.820 -0.135 0.000 2.490 274 A HA 0.756 5.076 4.320 -0.001 0.000 0.292 274 A C -1.051 176.553 177.584 0.035 0.000 1.047 274 A CA -0.308 51.759 52.037 0.051 0.000 0.632 274 A CB 0.528 19.672 19.000 0.240 0.000 1.323 274 A HN 1.881 nan 8.150 nan 0.000 0.448 275 T N -1.466 113.114 114.554 0.044 0.000 3.066 275 T HA 0.668 5.017 4.350 -0.001 0.000 0.318 275 T C -0.629 174.083 174.700 0.021 0.000 0.979 275 T CA 0.002 62.116 62.100 0.023 0.000 1.025 275 T CB 0.114 68.988 68.868 0.010 0.000 1.002 275 T HN 2.277 nan 8.240 nan 0.000 0.453 276 V N 2.072 121.994 119.914 0.013 0.000 2.841 276 V HA 0.679 4.798 4.120 -0.001 0.000 0.310 276 V C -0.224 175.861 176.094 -0.014 0.000 1.090 276 V CA -1.552 60.746 62.300 -0.004 0.000 0.930 276 V CB 1.758 33.572 31.823 -0.014 0.000 1.014 276 V HN 0.895 nan 8.190 nan 0.000 0.425 277 I N 4.013 124.571 120.570 -0.020 0.000 2.680 277 I HA 0.200 4.369 4.170 -0.001 0.000 0.286 277 I C 0.645 176.742 176.117 -0.033 0.000 1.144 277 I CA 0.346 61.632 61.300 -0.023 0.000 1.370 277 I CB -0.254 37.733 38.000 -0.022 0.000 1.420 277 I HN 0.938 nan 8.210 nan 0.000 0.540 278 C N 7.554 126.836 119.300 -0.030 0.000 2.303 278 C HA 0.725 5.184 4.460 -0.001 0.000 0.326 278 C C 0.261 175.229 174.990 -0.036 0.000 1.285 278 C CA -0.727 58.268 59.018 -0.038 0.000 1.675 278 C CB 0.845 28.563 27.740 -0.035 0.000 2.289 278 C HN 0.861 nan 8.230 nan 0.000 0.512 279 R N 2.835 123.310 120.500 -0.043 0.000 2.787 279 R HA 0.515 4.854 4.340 -0.001 0.000 0.271 279 R C 1.206 177.481 176.300 -0.042 0.000 0.993 279 R CA -0.700 55.377 56.100 -0.039 0.000 0.993 279 R CB 0.974 31.250 30.300 -0.040 0.000 1.155 279 R HN 0.650 nan 8.270 nan 0.000 0.486 280 K N 0.352 120.731 120.400 -0.036 0.000 2.442 280 K HA -0.127 4.192 4.320 -0.001 0.000 0.198 280 K C 1.286 177.860 176.600 -0.043 0.000 1.044 280 K CA 1.309 57.574 56.287 -0.037 0.000 0.948 280 K CB -0.941 31.541 32.500 -0.030 0.000 0.762 280 K HN 0.623 nan 8.250 nan 0.000 0.472 281 N N 0.386 119.059 118.700 -0.046 0.000 2.006 281 N HA -0.208 4.531 4.740 -0.001 0.000 0.187 281 N C 1.319 176.792 175.510 -0.062 0.000 1.090 281 N CA 1.649 54.668 53.050 -0.052 0.000 0.915 281 N CB -0.318 38.136 38.487 -0.054 0.000 1.053 281 N HN 0.414 nan 8.380 nan 0.000 0.505 282 A N -0.759 122.015 122.820 -0.077 0.000 3.188 282 A HA 0.451 4.770 4.320 -0.001 0.000 0.158 282 A C 0.110 177.635 177.584 -0.098 0.000 1.832 282 A CA 0.598 52.577 52.037 -0.097 0.000 1.046 282 A CB -0.343 18.583 19.000 -0.123 0.000 1.770 282 A HN 0.485 nan 8.150 nan 0.000 0.817 283 S N -2.335 113.289 115.700 -0.126 0.000 2.636 283 S HA 0.497 4.967 4.470 -0.001 0.000 0.268 283 S C -1.595 172.907 174.600 -0.163 0.000 1.159 283 S CA -0.318 57.809 58.200 -0.121 0.000 0.815 283 S CB 1.085 64.217 63.200 -0.112 0.000 1.130 283 S HN 0.983 nan 8.310 nan 0.000 0.471 284 I N 1.072 121.556 120.570 -0.144 0.000 2.330 284 I HA 0.702 4.871 4.170 -0.001 0.000 0.289 284 I C 0.054 176.045 176.117 -0.210 0.000 1.001 284 I CA -1.171 60.023 61.300 -0.176 0.000 1.193 284 I CB 0.496 38.431 38.000 -0.108 0.000 1.345 284 I HN 0.504 nan 8.210 nan 0.000 0.461 285 S N 4.665 120.143 115.700 -0.371 0.000 2.537 285 S HA 0.955 5.424 4.470 -0.001 0.000 0.301 285 S C -0.382 174.031 174.600 -0.311 0.000 1.092 285 S CA -0.764 57.189 58.200 -0.412 0.000 1.048 285 S CB 2.111 64.787 63.200 -0.874 0.000 1.053 285 S HN 0.571 nan 8.310 nan 0.000 0.501 286 V N 1.915 121.913 119.914 0.140 0.000 3.012 286 V HA 0.720 4.839 4.120 -0.001 0.000 0.307 286 V C -0.574 175.636 176.094 0.193 0.000 1.166 286 V CA -0.915 61.510 62.300 0.207 0.000 0.974 286 V CB 2.329 33.878 31.823 -0.456 0.000 1.040 286 V HN 1.166 nan 8.190 nan 0.000 0.428 287 R N 2.764 123.170 120.500 -0.156 0.000 2.869 287 R HA 0.994 5.334 4.340 -0.001 0.000 0.263 287 R C -1.055 175.220 176.300 -0.041 0.000 1.066 287 R CA -0.826 55.072 56.100 -0.337 0.000 0.960 287 R CB 2.245 31.967 30.300 -0.964 0.000 1.221 287 R HN 0.868 nan 8.270 nan 0.000 0.474 288 A N 0.765 123.583 122.820 -0.003 0.000 2.393 288 A HA 0.482 4.801 4.320 -0.001 0.000 0.306 288 A C -1.331 176.042 177.584 -0.353 0.000 1.050 288 A CA -0.713 51.182 52.037 -0.237 0.000 0.724 288 A CB 2.038 20.601 19.000 -0.729 0.000 1.248 288 A HN 0.674 nan 8.150 nan 0.000 0.424 289 Q N 1.270 120.528 119.800 -0.905 0.000 2.387 289 Q HA 0.241 4.580 4.340 -0.001 0.000 0.273 289 Q C -1.240 174.239 176.000 -0.869 0.000 1.089 289 Q CA -0.692 54.411 55.803 -1.167 0.000 0.824 289 Q CB 1.838 29.157 28.738 -2.365 0.000 1.367 289 Q HN 0.868 nan 8.270 nan 0.000 0.443 290 D N 2.330 122.385 120.400 -0.575 0.000 2.450 290 D HA -0.046 4.593 4.640 -0.001 0.000 0.247 290 D C 0.829 176.907 176.300 -0.369 0.000 1.162 290 D CA 0.303 54.118 54.000 -0.308 0.000 0.879 290 D CB 0.882 41.749 40.800 0.112 0.000 1.163 290 D HN 0.650 nan 8.370 nan 0.000 0.472 291 R N 3.278 123.496 120.500 -0.469 0.000 2.120 291 R HA -0.202 4.138 4.340 -0.001 0.000 0.234 291 R C 0.964 176.934 176.300 -0.549 0.000 1.123 291 R CA 1.444 57.166 56.100 -0.630 0.000 0.975 291 R CB -0.065 29.690 30.300 -0.909 0.000 0.866 291 R HN 0.625 nan 8.270 nan 0.000 0.446 292 Y N -2.432 117.871 120.300 0.005 0.000 2.503 292 Y HA 0.095 4.644 4.550 -0.001 0.000 0.278 292 Y C 0.083 176.054 175.900 0.117 0.000 1.111 292 Y CA -0.195 57.928 58.100 0.038 0.000 1.270 292 Y CB 0.388 38.864 38.460 0.025 0.000 1.063 292 Y HN -0.022 nan 8.280 nan 0.000 0.548 293 Y N 0.149 120.483 120.300 0.056 0.000 2.346 293 Y HA 0.362 4.911 4.550 -0.001 0.000 0.332 293 Y C -0.300 175.550 175.900 -0.084 0.000 0.985 293 Y CA -1.291 56.821 58.100 0.019 0.000 1.112 293 Y CB 1.351 39.863 38.460 0.087 0.000 1.170 293 Y HN -0.301 nan 8.280 nan 0.000 0.447 294 S N 4.426 119.977 115.700 -0.248 0.000 2.503 294 S HA 0.193 4.662 4.470 -0.001 0.000 0.317 294 S C -0.171 174.287 174.600 -0.236 0.000 1.162 294 S CA -0.105 57.923 58.200 -0.286 0.000 1.124 294 S CB -0.399 62.634 63.200 -0.279 0.000 1.207 294 S HN 0.668 nan 8.310 nan 0.000 0.538 295 S N 2.251 117.852 115.700 -0.165 0.000 2.837 295 S HA 0.588 5.058 4.470 -0.001 0.000 0.314 295 S C -0.014 174.481 174.600 -0.175 0.000 1.098 295 S CA -1.057 57.101 58.200 -0.070 0.000 0.903 295 S CB 0.277 63.526 63.200 0.082 0.000 1.310 295 S HN 0.405 nan 8.310 nan 0.000 0.581 296 S N 0.437 116.069 115.700 -0.113 0.000 2.561 296 S HA 0.017 4.487 4.470 -0.001 0.000 0.294 296 S C -0.711 173.793 174.600 -0.159 0.000 1.294 296 S CA -0.019 58.116 58.200 -0.108 0.000 1.055 296 S CB -0.359 62.792 63.200 -0.082 0.000 0.819 296 S HN 0.503 nan 8.310 nan 0.000 0.503 297 W N 2.223 123.395 121.300 -0.213 0.000 2.315 297 W HA 0.324 4.984 4.660 -0.001 0.000 0.316 297 W C 1.134 177.449 176.519 -0.340 0.000 1.211 297 W CA -0.332 56.833 57.345 -0.301 0.000 1.201 297 W CB 0.772 30.032 29.460 -0.334 0.000 1.184 297 W HN 0.728 nan 8.180 nan 0.000 0.544 298 S N 2.731 118.416 115.700 -0.025 0.000 2.572 298 S HA -0.043 4.426 4.470 -0.001 0.000 0.267 298 S C 0.622 175.090 174.600 -0.220 0.000 1.361 298 S CA -0.270 57.847 58.200 -0.138 0.000 1.009 298 S CB 0.518 63.619 63.200 -0.164 0.000 0.888 298 S HN 0.489 nan 8.310 nan 0.000 0.553 299 E N 0.478 120.576 120.200 -0.169 0.000 2.435 299 E HA 0.131 4.481 4.350 -0.001 0.000 0.254 299 E C -0.120 176.350 176.600 -0.217 0.000 1.289 299 E CA 0.051 56.344 56.400 -0.179 0.000 0.983 299 E CB 0.226 29.887 29.700 -0.065 0.000 1.010 299 E HN 0.726 nan 8.360 nan 0.000 0.509 300 W N -0.595 120.655 121.300 -0.083 0.000 2.030 300 W HA 0.438 5.097 4.660 -0.001 0.000 0.371 300 W C -0.184 176.282 176.519 -0.090 0.000 1.456 300 W CA -0.309 56.968 57.345 -0.112 0.000 1.570 300 W CB 0.727 30.111 29.460 -0.127 0.000 1.249 300 W HN 0.405 nan 8.180 nan 0.000 0.677 301 A N 1.313 124.308 122.820 0.293 0.000 2.522 301 A HA 0.524 4.843 4.320 -0.001 0.000 0.290 301 A C -1.029 176.588 177.584 0.055 0.000 1.047 301 A CA -0.632 51.478 52.037 0.121 0.000 0.935 301 A CB 0.104 19.155 19.000 0.085 0.000 1.451 301 A HN 0.328 nan 8.150 nan 0.000 0.398 302 S N 0.063 115.767 115.700 0.006 0.000 2.704 302 S HA 0.798 5.268 4.470 -0.001 0.000 0.305 302 S C -0.184 174.405 174.600 -0.018 0.000 1.107 302 S CA -0.729 57.444 58.200 -0.046 0.000 0.993 302 S CB 1.965 65.101 63.200 -0.107 0.000 1.110 302 S HN 1.106 nan 8.310 nan 0.000 0.534 303 V N 1.882 121.779 119.914 -0.028 0.000 2.703 303 V HA 0.246 4.366 4.120 -0.001 0.000 0.290 303 V C -2.760 173.317 176.094 -0.027 0.000 1.035 303 V CA -1.446 60.847 62.300 -0.012 0.000 1.185 303 V CB 0.309 32.140 31.823 0.013 0.000 1.178 303 V HN 0.660 nan 8.190 nan 0.000 0.562 304 P HA -0.151 nan 4.420 nan 0.000 0.255 304 P C 0.917 178.193 177.300 -0.041 0.000 1.114 304 P CA 0.583 63.651 63.100 -0.053 0.000 0.765 304 P CB -0.293 31.378 31.700 -0.049 0.000 0.694 305 C N 0.000 119.272 119.300 -0.046 0.000 2.653 305 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 305 C CA 0.000 58.996 59.018 -0.036 0.000 1.963 305 C CB 0.000 27.714 27.740 -0.043 0.000 2.134 305 C HN 0.000 nan 8.230 nan 0.000 0.568