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 1u24_1_B DATA FIRST_RESID 23 DATA SEQUENCE TVTEPVGSYA RAERPQDFEG FVWRLDNDGK EALPRNFRTS ADALRAPEKK DATA SEQUENCE FHLDAAYVPS REGXDALHIS GSSAFTPAQL KNVAAKLREK TAGPIYDVDL DATA SEQUENCE RQESHGYLDG IPVSWYGERD WANLGKSQHE ALADERHRLH AALHKTVYIA DATA SEQUENCE PLGKHKLPEG GEVRRVQKVQ TEQEVAEAAG XRYFRIAATD HVWPTPENID DATA SEQUENCE RFLAFYRTLP QDAWLHFHCE AGVGRTTAFX VXTDXLKNPS VSLKDILYRQ DATA SEQUENCE HEIGGFYYGE FPIKTKDKDS WKTKYYREKI VXIEQFYRYV QENRADGYQT DATA SEQUENCE PWSVWLKSHP AKAL 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 23 T HA 0.000 nan 4.350 nan 0.000 0.228 23 T C 0.000 174.699 174.700 -0.001 0.000 1.109 23 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 23 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 24 V N 3.576 123.491 119.914 0.002 0.000 2.407 24 V HA 0.299 4.386 4.120 -0.055 0.000 0.278 24 V C 1.597 177.702 176.094 0.018 0.000 1.037 24 V CA -0.158 62.149 62.300 0.012 0.000 0.900 24 V CB 1.534 33.367 31.823 0.017 0.000 0.983 24 V HN 1.011 nan 8.190 nan 0.000 0.459 25 T N 2.766 117.334 114.554 0.023 0.000 2.701 25 T HA -0.022 4.295 4.350 -0.055 0.000 0.263 25 T C 0.484 175.211 174.700 0.044 0.000 1.040 25 T CA 1.134 63.251 62.100 0.027 0.000 1.147 25 T CB 0.018 68.900 68.868 0.024 0.000 0.865 25 T HN 0.607 nan 8.240 nan 0.000 0.426 26 E N 1.605 121.846 120.200 0.069 0.000 2.279 26 E HA 0.327 4.644 4.350 -0.055 0.000 0.252 26 E C -2.552 174.139 176.600 0.152 0.000 0.894 26 E CA -2.255 54.212 56.400 0.111 0.000 0.785 26 E CB 1.704 31.494 29.700 0.148 0.000 1.237 26 E HN 0.282 nan 8.360 nan 0.000 0.418 27 P HA 0.133 nan 4.420 nan 0.000 0.274 27 P C 0.229 177.567 177.300 0.062 0.000 1.237 27 P CA -0.490 62.656 63.100 0.077 0.000 0.793 27 P CB 0.871 32.580 31.700 0.014 0.000 0.977 28 V N 1.270 121.180 119.914 -0.007 0.000 2.720 28 V HA 0.206 4.293 4.120 -0.055 0.000 0.307 28 V C 1.812 177.762 176.094 -0.240 0.000 1.071 28 V CA 2.043 64.185 62.300 -0.263 0.000 1.199 28 V CB -0.425 31.288 31.823 -0.184 0.000 0.900 28 V HN 1.135 nan 8.190 nan 0.000 0.494 29 G N 3.978 112.559 108.800 -0.365 0.000 2.232 29 G HA2 -0.214 3.714 3.960 -0.055 0.000 0.226 29 G HA3 -0.214 3.714 3.960 -0.055 0.000 0.226 29 G C 0.563 175.523 174.900 0.101 0.000 0.996 29 G CA 0.206 45.264 45.100 -0.069 0.000 0.626 29 G HN 0.787 nan 8.290 nan 0.000 0.509 30 S N 0.236 115.965 115.700 0.048 0.000 2.843 30 S HA 0.398 4.835 4.470 -0.055 0.000 0.249 30 S C 1.114 175.871 174.600 0.261 0.000 1.047 30 S CA -0.373 57.914 58.200 0.145 0.000 1.042 30 S CB 0.051 63.318 63.200 0.111 0.000 0.936 30 S HN 0.344 nan 8.310 nan 0.000 0.531 31 Y N 1.894 122.297 120.300 0.170 0.000 2.207 31 Y HA -0.103 4.413 4.550 -0.057 0.000 0.287 31 Y C 2.545 178.588 175.900 0.237 0.000 1.156 31 Y CA 0.391 58.597 58.100 0.177 0.000 1.182 31 Y CB -1.045 37.512 38.460 0.162 0.000 0.979 31 Y HN 0.472 nan 8.280 nan 0.000 0.521 32 A N 0.186 123.271 122.820 0.441 0.000 2.125 32 A HA -0.170 4.117 4.320 -0.055 0.000 0.219 32 A C 2.246 179.836 177.584 0.011 0.000 1.156 32 A CA 0.919 53.057 52.037 0.168 0.000 0.671 32 A CB -0.568 18.357 19.000 -0.126 0.000 0.794 32 A HN 0.410 nan 8.150 nan 0.000 0.459 33 R N -0.589 119.952 120.500 0.068 0.000 2.280 33 R HA 0.030 4.337 4.340 -0.055 0.000 0.207 33 R C 1.923 178.248 176.300 0.043 0.000 1.043 33 R CA 0.791 56.907 56.100 0.026 0.000 1.006 33 R CB -0.257 30.070 30.300 0.046 0.000 0.885 33 R HN 0.489 nan 8.270 nan 0.000 0.467 34 A N 0.995 123.864 122.820 0.082 0.000 2.169 34 A HA 0.003 4.290 4.320 -0.055 0.000 0.212 34 A C 0.444 178.084 177.584 0.093 0.000 1.153 34 A CA 0.273 52.357 52.037 0.078 0.000 0.756 34 A CB 0.174 19.220 19.000 0.076 0.000 0.813 34 A HN 0.086 nan 8.150 nan 0.000 0.471 35 E N 0.620 120.875 120.200 0.091 0.000 2.349 35 E HA 0.217 4.535 4.350 -0.055 0.000 0.265 35 E C -0.492 176.196 176.600 0.146 0.000 1.064 35 E CA -0.280 56.210 56.400 0.150 0.000 0.886 35 E CB 0.660 30.412 29.700 0.086 0.000 1.036 35 E HN 0.268 nan 8.360 nan 0.000 0.413 36 R N 2.744 123.402 120.500 0.263 0.000 2.198 36 R HA 0.162 4.469 4.340 -0.055 0.000 0.339 36 R C -1.731 174.750 176.300 0.301 0.000 1.020 36 R CA -1.675 54.545 56.100 0.200 0.000 0.864 36 R CB 0.627 31.001 30.300 0.124 0.000 1.105 36 R HN 0.235 nan 8.270 nan 0.000 0.463 37 P HA -0.247 nan 4.420 nan 0.000 0.216 37 P C 1.151 178.571 177.300 0.201 0.000 1.150 37 P CA 1.193 64.418 63.100 0.208 0.000 0.843 37 P CB 0.236 31.983 31.700 0.079 0.000 0.787 38 Q N -0.972 118.889 119.800 0.103 0.000 2.437 38 Q HA -0.133 4.175 4.340 -0.055 0.000 0.210 38 Q C 0.447 176.428 176.000 -0.032 0.000 0.972 38 Q CA 1.318 57.146 55.803 0.041 0.000 0.903 38 Q CB -0.822 27.927 28.738 0.018 0.000 0.967 38 Q HN 0.269 nan 8.270 nan 0.000 0.486 39 D N -0.316 120.019 120.400 -0.108 0.000 2.339 39 D HA 0.116 4.723 4.640 -0.055 0.000 0.217 39 D C -0.328 175.525 176.300 -0.746 0.000 1.050 39 D CA 0.199 53.930 54.000 -0.447 0.000 0.856 39 D CB 0.100 40.503 40.800 -0.662 0.000 0.922 39 D HN 0.266 nan 8.370 nan 0.000 0.518 40 F N 0.612 120.575 119.950 0.021 0.000 2.815 40 F HA 0.232 4.725 4.527 -0.055 0.000 0.335 40 F C 0.504 176.300 175.800 -0.005 0.000 1.179 40 F CA -0.696 57.310 58.000 0.011 0.000 1.204 40 F CB 0.285 39.347 39.000 0.103 0.000 1.050 40 F HN -0.346 nan 8.300 nan 0.000 0.510 41 E N 0.990 121.254 120.200 0.106 0.000 2.398 41 E HA 0.282 4.599 4.350 -0.055 0.000 0.263 41 E C 0.854 177.468 176.600 0.023 0.000 1.046 41 E CA -0.203 56.252 56.400 0.091 0.000 0.908 41 E CB 0.741 30.500 29.700 0.098 0.000 0.963 41 E HN 0.348 nan 8.360 nan 0.000 0.431 42 G N 1.426 110.182 108.800 -0.073 0.000 2.353 42 G HA2 0.141 4.068 3.960 -0.055 0.000 0.239 42 G HA3 0.141 4.068 3.960 -0.055 0.000 0.239 42 G C -0.031 174.515 174.900 -0.590 0.000 1.295 42 G CA -0.151 44.567 45.100 -0.637 0.000 0.884 42 G HN 0.624 nan 8.290 nan 0.000 0.537 43 F N 0.323 119.714 119.950 -0.931 0.000 2.925 43 F HA 0.586 5.080 4.527 -0.056 0.000 0.355 43 F C -0.270 175.118 175.800 -0.686 0.000 1.073 43 F CA -0.771 56.886 58.000 -0.571 0.000 1.127 43 F CB 0.198 39.062 39.000 -0.227 0.000 1.123 43 F HN 0.537 nan 8.300 nan 0.000 0.551 44 V N 0.052 119.097 119.914 -1.448 0.000 3.120 44 V HA 0.362 4.449 4.120 -0.055 0.000 0.303 44 V C -1.898 173.838 176.094 -0.597 0.000 1.238 44 V CA -1.181 60.701 62.300 -0.697 0.000 1.008 44 V CB 1.971 33.635 31.823 -0.265 0.000 1.064 44 V HN 0.271 nan 8.190 nan 0.000 0.434 45 W N 5.193 126.495 121.300 0.005 0.000 2.481 45 W HA 0.538 5.165 4.660 -0.055 0.000 0.320 45 W C 0.683 177.136 176.519 -0.111 0.000 1.209 45 W CA -0.156 57.248 57.345 0.099 0.000 1.400 45 W CB 0.643 30.194 29.460 0.151 0.000 1.361 45 W HN 0.555 nan 8.180 nan 0.000 0.456 46 R N 3.885 124.455 120.500 0.115 0.000 2.308 46 R HA 0.345 4.652 4.340 -0.055 0.000 0.305 46 R C -0.522 175.767 176.300 -0.018 0.000 1.053 46 R CA -0.854 55.213 56.100 -0.055 0.000 0.957 46 R CB 0.614 30.804 30.300 -0.182 0.000 1.022 46 R HN 0.511 nan 8.270 nan 0.000 0.461 47 L N 4.697 125.878 121.223 -0.070 0.000 2.433 47 L HA 0.114 4.421 4.340 -0.055 0.000 0.275 47 L C -0.043 176.790 176.870 -0.061 0.000 1.128 47 L CA 0.583 55.388 54.840 -0.059 0.000 0.875 47 L CB 0.920 42.941 42.059 -0.063 0.000 1.171 47 L HN 0.792 nan 8.230 nan 0.000 0.463 48 D N 3.064 123.430 120.400 -0.057 0.000 2.323 48 D HA 0.029 4.636 4.640 -0.055 0.000 0.209 48 D C 0.081 176.355 176.300 -0.042 0.000 0.973 48 D CA 0.829 54.789 54.000 -0.066 0.000 0.874 48 D CB 0.119 40.857 40.800 -0.103 0.000 0.930 48 D HN 0.540 nan 8.370 nan 0.000 0.521 49 N N 0.367 119.055 118.700 -0.021 0.000 2.666 49 N HA -0.056 4.651 4.740 -0.055 0.000 0.260 49 N C -0.806 174.714 175.510 0.016 0.000 1.077 49 N CA -0.179 52.877 53.050 0.009 0.000 1.026 49 N CB 1.699 40.209 38.487 0.037 0.000 1.653 49 N HN -0.254 nan 8.380 nan 0.000 0.533 50 D N 1.799 122.208 120.400 0.015 0.000 2.371 50 D HA 0.113 4.720 4.640 -0.055 0.000 0.221 50 D C 1.223 177.536 176.300 0.023 0.000 0.986 50 D CA 1.132 55.140 54.000 0.014 0.000 0.899 50 D CB -0.307 40.499 40.800 0.010 0.000 0.902 50 D HN 0.872 nan 8.370 nan 0.000 0.530 51 G N 0.379 109.199 108.800 0.034 0.000 2.168 51 G HA2 -0.426 3.501 3.960 -0.055 0.000 0.257 51 G HA3 -0.426 3.501 3.960 -0.055 0.000 0.257 51 G C 1.017 175.932 174.900 0.025 0.000 0.997 51 G CA 0.638 45.760 45.100 0.037 0.000 0.708 51 G HN 0.469 nan 8.290 nan 0.000 0.520 52 K N -0.510 119.904 120.400 0.022 0.000 2.228 52 K HA 0.067 4.354 4.320 -0.055 0.000 0.202 52 K C 1.134 177.743 176.600 0.015 0.000 1.051 52 K CA 0.694 56.991 56.287 0.016 0.000 0.960 52 K CB 0.062 32.572 32.500 0.016 0.000 0.743 52 K HN 0.442 nan 8.250 nan 0.000 0.458 53 E N -0.609 119.603 120.200 0.021 0.000 2.250 53 E HA 0.177 4.494 4.350 -0.055 0.000 0.265 53 E C 0.520 177.125 176.600 0.007 0.000 1.033 53 E CA -0.109 56.302 56.400 0.017 0.000 0.888 53 E CB 1.588 31.305 29.700 0.029 0.000 1.151 53 E HN 0.050 nan 8.360 nan 0.000 0.412 54 A N 2.001 124.816 122.820 -0.008 0.000 1.969 54 A HA 0.012 4.299 4.320 -0.055 0.000 0.218 54 A C 0.933 178.483 177.584 -0.057 0.000 1.169 54 A CA 1.045 53.061 52.037 -0.035 0.000 0.635 54 A CB 0.028 19.001 19.000 -0.045 0.000 0.810 54 A HN 0.432 nan 8.150 nan 0.000 0.445 55 L N -0.617 120.581 121.223 -0.042 0.000 2.309 55 L HA 0.408 4.715 4.340 -0.055 0.000 0.261 55 L C -2.364 174.529 176.870 0.039 0.000 1.021 55 L CA -2.641 52.159 54.840 -0.066 0.000 0.823 55 L CB 2.157 44.135 42.059 -0.134 0.000 1.366 55 L HN -0.015 nan 8.230 nan 0.000 0.423 56 P HA 0.155 nan 4.420 nan 0.000 0.273 56 P C -1.004 176.418 177.300 0.204 0.000 1.250 56 P CA -0.576 62.644 63.100 0.201 0.000 0.793 56 P CB 0.609 32.519 31.700 0.350 0.000 1.011 57 R N 0.992 121.604 120.500 0.187 0.000 2.637 57 R HA 0.144 4.451 4.340 -0.055 0.000 0.269 57 R C 0.923 177.359 176.300 0.226 0.000 1.089 57 R CA -0.274 55.931 56.100 0.175 0.000 1.177 57 R CB -0.820 29.558 30.300 0.129 0.000 1.091 57 R HN 0.585 nan 8.270 nan 0.000 0.540 58 N N 0.139 118.961 118.700 0.203 0.000 2.714 58 N HA -0.263 4.444 4.740 -0.055 0.000 0.250 58 N C -0.460 175.203 175.510 0.256 0.000 1.117 58 N CA 0.672 53.843 53.050 0.201 0.000 0.719 58 N CB -1.317 37.275 38.487 0.175 0.000 1.081 58 N HN 0.442 nan 8.380 nan 0.000 0.557 59 F N 2.509 122.563 119.950 0.174 0.000 2.543 59 F HA 0.179 4.674 4.527 -0.054 0.000 0.375 59 F C 1.074 176.988 175.800 0.190 0.000 1.075 59 F CA -0.167 57.963 58.000 0.216 0.000 1.225 59 F CB 0.508 39.621 39.000 0.189 0.000 1.099 59 F HN 0.102 nan 8.300 nan 0.000 0.561 60 R N 3.285 123.472 120.500 -0.523 0.000 2.707 60 R HA 0.666 4.973 4.340 -0.055 0.000 0.272 60 R C -1.655 174.438 176.300 -0.345 0.000 1.011 60 R CA -0.977 54.919 56.100 -0.341 0.000 0.893 60 R CB 1.619 31.870 30.300 -0.082 0.000 1.233 60 R HN 0.527 nan 8.270 nan 0.000 0.464 61 T N 0.422 114.891 114.554 -0.141 0.000 2.907 61 T HA 0.186 4.503 4.350 -0.055 0.000 0.292 61 T C 0.990 175.758 174.700 0.113 0.000 1.043 61 T CA -0.510 61.638 62.100 0.081 0.000 1.003 61 T CB 1.792 70.764 68.868 0.174 0.000 1.084 61 T HN 0.699 nan 8.240 nan 0.000 0.483 62 S N 0.582 116.362 115.700 0.134 0.000 2.555 62 S HA 0.039 4.477 4.470 -0.055 0.000 0.230 62 S C 1.814 176.481 174.600 0.111 0.000 0.978 62 S CA 0.379 58.623 58.200 0.074 0.000 0.934 62 S CB -0.234 62.964 63.200 -0.004 0.000 0.766 62 S HN 0.738 nan 8.310 nan 0.000 0.533 63 A N 1.050 123.982 122.820 0.186 0.000 2.195 63 A HA 0.220 4.507 4.320 -0.055 0.000 0.210 63 A C 0.380 178.036 177.584 0.120 0.000 1.165 63 A CA -0.124 52.018 52.037 0.175 0.000 0.806 63 A CB -0.133 19.013 19.000 0.244 0.000 0.847 63 A HN 0.409 nan 8.150 nan 0.000 0.482 64 D N 0.620 121.079 120.400 0.100 0.000 2.368 64 D HA 0.431 5.038 4.640 -0.055 0.000 0.240 64 D C 0.446 176.777 176.300 0.052 0.000 1.169 64 D CA 0.557 54.599 54.000 0.069 0.000 0.906 64 D CB 0.785 41.614 40.800 0.048 0.000 1.187 64 D HN 0.285 nan 8.370 nan 0.000 0.435 65 A N 1.269 124.114 122.820 0.042 0.000 2.371 65 A HA 0.358 4.645 4.320 -0.055 0.000 0.257 65 A C 0.235 177.831 177.584 0.020 0.000 1.089 65 A CA -0.528 51.527 52.037 0.031 0.000 0.794 65 A CB 0.132 19.148 19.000 0.028 0.000 1.029 65 A HN 0.516 nan 8.150 nan 0.000 0.488 66 L N 2.799 124.032 121.223 0.017 0.000 2.380 66 L HA 0.289 4.597 4.340 -0.055 0.000 0.273 66 L C 0.780 177.651 176.870 0.001 0.000 1.138 66 L CA -0.375 54.471 54.840 0.010 0.000 0.832 66 L CB 0.167 42.241 42.059 0.025 0.000 1.124 66 L HN 0.740 nan 8.230 nan 0.000 0.454 67 R N 1.633 122.122 120.500 -0.019 0.000 2.843 67 R HA 0.667 4.974 4.340 -0.055 0.000 0.232 67 R C -0.409 175.878 176.300 -0.022 0.000 1.305 67 R CA -0.862 55.226 56.100 -0.021 0.000 1.096 67 R CB 1.239 31.519 30.300 -0.032 0.000 1.455 67 R HN 0.675 nan 8.270 nan 0.000 0.520 68 A N 2.470 125.282 122.820 -0.015 0.000 2.407 68 A HA 0.383 4.670 4.320 -0.055 0.000 0.248 68 A C -1.881 175.694 177.584 -0.015 0.000 1.082 68 A CA -1.000 51.037 52.037 0.001 0.000 0.785 68 A CB -0.499 18.503 19.000 0.004 0.000 1.020 68 A HN 0.363 nan 8.150 nan 0.000 0.489 69 P HA 0.149 nan 4.420 nan 0.000 0.271 69 P C -0.534 176.834 177.300 0.114 0.000 1.218 69 P CA -0.102 63.059 63.100 0.102 0.000 0.780 69 P CB 0.517 32.257 31.700 0.066 0.000 0.901 70 E N 1.440 121.809 120.200 0.282 0.000 2.344 70 E HA -0.004 4.313 4.350 -0.055 0.000 0.270 70 E C 1.163 177.702 176.600 -0.102 0.000 1.021 70 E CA -0.111 56.337 56.400 0.079 0.000 0.887 70 E CB 0.538 30.314 29.700 0.127 0.000 0.997 70 E HN 0.326 nan 8.360 nan 0.000 0.429 71 K N 2.716 123.012 120.400 -0.173 0.000 2.160 71 K HA -0.237 4.050 4.320 -0.055 0.000 0.206 71 K C 1.850 178.167 176.600 -0.473 0.000 1.047 71 K CA 1.604 57.721 56.287 -0.283 0.000 0.930 71 K CB -0.060 32.306 32.500 -0.224 0.000 0.720 71 K HN 0.425 nan 8.250 nan 0.000 0.450 72 K N 0.117 120.221 120.400 -0.494 0.000 2.280 72 K HA -0.125 4.163 4.320 -0.055 0.000 0.202 72 K C 1.215 177.452 176.600 -0.604 0.000 1.047 72 K CA 1.332 57.284 56.287 -0.558 0.000 0.942 72 K CB -0.162 31.962 32.500 -0.627 0.000 0.739 72 K HN 0.103 nan 8.250 nan 0.000 0.457 73 F N 1.099 120.783 119.950 -0.443 0.000 2.797 73 F HA 0.138 4.634 4.527 -0.052 0.000 0.302 73 F C -0.032 175.617 175.800 -0.252 0.000 1.130 73 F CA -0.274 57.411 58.000 -0.524 0.000 1.387 73 F CB -0.254 38.177 39.000 -0.948 0.000 1.107 73 F HN 0.111 nan 8.300 nan 0.000 0.577 74 H N 0.965 119.973 119.070 -0.103 0.000 2.604 74 H HA -0.145 4.402 4.556 -0.016 0.000 0.321 74 H C 0.018 175.287 175.328 -0.097 0.000 1.132 74 H CA 0.317 56.325 56.048 -0.066 0.000 1.129 74 H CB -1.662 28.096 29.762 -0.006 0.000 1.526 74 H HN 0.285 nan 8.280 nan 0.000 0.415 75 L N 0.120 121.268 121.223 -0.125 0.000 2.365 75 L HA 0.282 4.589 4.340 -0.055 0.000 0.267 75 L C 1.109 178.000 176.870 0.034 0.000 1.033 75 L CA -0.750 54.010 54.840 -0.133 0.000 0.802 75 L CB 0.821 42.625 42.059 -0.425 0.000 1.267 75 L HN 0.061 nan 8.230 nan 0.000 0.457 76 D N 0.557 121.060 120.400 0.170 0.000 2.393 76 D HA 0.222 4.829 4.640 -0.055 0.000 0.232 76 D C 0.600 177.032 176.300 0.220 0.000 1.192 76 D CA -0.174 53.928 54.000 0.169 0.000 0.882 76 D CB 1.668 42.554 40.800 0.143 0.000 1.038 76 D HN 0.568 nan 8.370 nan 0.000 0.499 77 A N 3.454 126.352 122.820 0.130 0.000 2.216 77 A HA 0.117 4.405 4.320 -0.055 0.000 0.214 77 A C 1.819 179.468 177.584 0.109 0.000 1.160 77 A CA 1.180 53.287 52.037 0.117 0.000 0.725 77 A CB -0.067 18.968 19.000 0.058 0.000 0.784 77 A HN 0.575 nan 8.150 nan 0.000 0.472 78 A N -1.886 121.001 122.820 0.111 0.000 2.195 78 A HA 0.300 4.588 4.320 -0.055 0.000 0.210 78 A C 0.674 178.308 177.584 0.084 0.000 1.165 78 A CA -0.194 51.889 52.037 0.077 0.000 0.806 78 A CB -0.324 18.713 19.000 0.062 0.000 0.847 78 A HN 0.474 nan 8.150 nan 0.000 0.482 79 Y N 1.070 121.360 120.300 -0.016 0.000 2.425 79 Y HA 0.350 4.869 4.550 -0.053 0.000 0.331 79 Y C -0.073 175.780 175.900 -0.078 0.000 1.157 79 Y CA -0.494 57.547 58.100 -0.099 0.000 1.372 79 Y CB 0.919 39.217 38.460 -0.270 0.000 1.253 79 Y HN 0.074 nan 8.280 nan 0.000 0.536 80 V N 7.211 126.603 119.914 -0.871 0.000 2.313 80 V HA 0.435 4.522 4.120 -0.055 0.000 0.278 80 V C -2.417 173.171 176.094 -0.845 0.000 1.017 80 V CA -2.060 59.877 62.300 -0.605 0.000 0.823 80 V CB 0.489 32.108 31.823 -0.340 0.000 1.010 80 V HN 0.698 nan 8.190 nan 0.000 0.443 81 P HA 0.190 nan 4.420 nan 0.000 0.274 81 P C 0.216 177.440 177.300 -0.127 0.000 1.231 81 P CA 0.145 63.109 63.100 -0.226 0.000 0.790 81 P CB 1.337 33.091 31.700 0.090 0.000 0.951 82 S N 1.176 116.841 115.700 -0.058 0.000 2.568 82 S HA 0.029 4.466 4.470 -0.055 0.000 0.282 82 S C 1.066 175.666 174.600 0.000 0.000 1.338 82 S CA -0.135 58.048 58.200 -0.028 0.000 1.045 82 S CB 0.051 63.254 63.200 0.005 0.000 0.873 82 S HN 0.381 nan 8.310 nan 0.000 0.516 83 R N 1.657 122.156 120.500 -0.003 0.000 2.397 83 R HA 0.262 4.569 4.340 -0.055 0.000 0.241 83 R C 0.136 176.443 176.300 0.013 0.000 0.914 83 R CA -0.023 56.083 56.100 0.009 0.000 1.071 83 R CB -0.039 30.264 30.300 0.004 0.000 1.116 83 R HN 0.835 nan 8.270 nan 0.000 0.524 84 E N 0.317 120.524 120.200 0.012 0.000 2.694 84 E HA 0.194 4.511 4.350 -0.055 0.000 0.250 84 E C 0.161 176.767 176.600 0.010 0.000 0.963 84 E CA 1.017 57.424 56.400 0.011 0.000 0.949 84 E CB 0.057 29.765 29.700 0.015 0.000 0.911 84 E HN 0.412 nan 8.360 nan 0.000 0.500 88 A N 1.057 123.753 122.820 -0.206 0.000 2.238 88 A HA 0.263 4.550 4.320 -0.055 0.000 0.210 88 A C 2.060 179.184 177.584 -0.767 0.000 1.179 88 A CA -0.001 51.732 52.037 -0.508 0.000 0.827 88 A CB -0.109 18.756 19.000 -0.225 0.000 0.856 88 A HN 0.141 nan 8.150 nan 0.000 0.488 89 L N -1.127 119.836 121.223 -0.432 0.000 2.012 89 L HA -0.166 4.141 4.340 -0.055 0.000 0.210 89 L C 0.262 176.927 176.870 -0.342 0.000 1.073 89 L CA 1.345 56.017 54.840 -0.280 0.000 0.748 89 L CB -0.414 41.565 42.059 -0.134 0.000 0.891 89 L HN 0.672 nan 8.230 nan 0.000 0.431 90 H N -0.133 118.706 119.070 -0.385 0.000 2.750 90 H HA -0.122 4.401 4.556 -0.055 0.000 0.327 90 H C -0.320 174.102 175.328 -1.510 0.000 1.199 90 H CA 1.082 56.531 56.048 -0.999 0.000 1.149 90 H CB -2.457 27.045 29.762 -0.432 0.000 1.543 90 H HN 0.491 nan 8.280 nan 0.000 0.427 91 I N -2.353 117.627 120.570 -0.984 0.000 2.934 91 I HA 0.828 4.965 4.170 -0.055 0.000 0.306 91 I C -0.025 176.054 176.117 -0.064 0.000 1.110 91 I CA -0.816 60.172 61.300 -0.519 0.000 1.019 91 I CB 2.959 40.966 38.000 0.012 0.000 1.227 91 I HN 0.197 nan 8.210 nan 0.000 0.434 92 S N 1.652 117.522 115.700 0.284 0.000 2.638 92 S HA 0.978 5.415 4.470 -0.055 0.000 0.274 92 S C -0.567 174.140 174.600 0.179 0.000 1.157 92 S CA -0.437 57.983 58.200 0.367 0.000 0.826 92 S CB 1.535 65.177 63.200 0.736 0.000 1.139 92 S HN 1.330 nan 8.310 nan 0.000 0.474 93 G N -0.302 108.520 108.800 0.036 0.000 2.690 93 G HA2 0.811 4.738 3.960 -0.055 0.000 0.291 93 G HA3 0.811 4.738 3.960 -0.055 0.000 0.291 93 G C -0.899 174.074 174.900 0.122 0.000 1.403 93 G CA -0.201 44.882 45.100 -0.029 0.000 0.864 93 G HN 1.832 nan 8.290 nan 0.000 0.480 94 S N -1.114 114.724 115.700 0.230 0.000 2.655 94 S HA 0.788 5.226 4.470 -0.055 0.000 0.266 94 S C -0.409 174.405 174.600 0.358 0.000 1.149 94 S CA -0.352 58.099 58.200 0.419 0.000 0.818 94 S CB 1.169 64.808 63.200 0.731 0.000 1.130 94 S HN 0.910 nan 8.310 nan 0.000 0.476 95 S N 0.092 115.979 115.700 0.313 0.000 2.647 95 S HA 0.874 5.311 4.470 -0.055 0.000 0.284 95 S C 0.651 175.350 174.600 0.166 0.000 1.134 95 S CA -0.191 58.131 58.200 0.204 0.000 1.027 95 S CB 0.500 63.785 63.200 0.142 0.000 1.180 95 S HN 1.279 nan 8.310 nan 0.000 0.521 96 A N 0.439 123.255 122.820 -0.007 0.000 2.406 96 A HA 0.572 4.860 4.320 -0.055 0.000 0.243 96 A C -0.534 176.937 177.584 -0.189 0.000 1.082 96 A CA 0.104 51.968 52.037 -0.288 0.000 0.786 96 A CB -0.572 18.292 19.000 -0.226 0.000 1.029 96 A HN 0.618 nan 8.150 nan 0.000 0.495 97 F N -1.452 118.545 119.950 0.078 0.000 2.643 97 F HA 0.708 5.203 4.527 -0.055 0.000 0.314 97 F C 0.237 176.129 175.800 0.154 0.000 1.096 97 F CA -0.625 57.422 58.000 0.077 0.000 0.953 97 F CB 0.709 39.725 39.000 0.026 0.000 1.345 97 F HN 0.659 nan 8.300 nan 0.000 0.468 98 T N -2.413 112.362 114.554 0.368 0.000 2.847 98 T HA 0.450 4.767 4.350 -0.055 0.000 0.279 98 T C -2.284 172.549 174.700 0.222 0.000 0.984 98 T CA -1.857 60.421 62.100 0.297 0.000 0.988 98 T CB 1.536 70.491 68.868 0.145 0.000 1.040 98 T HN 0.418 nan 8.240 nan 0.000 0.528 99 P HA 0.038 nan 4.420 nan 0.000 0.218 99 P C 1.567 178.805 177.300 -0.103 0.000 1.149 99 P CA 1.207 64.229 63.100 -0.131 0.000 0.817 99 P CB -0.264 31.289 31.700 -0.246 0.000 0.785 100 A N -0.417 122.367 122.820 -0.060 0.000 1.969 100 A HA -0.228 4.059 4.320 -0.055 0.000 0.218 100 A C 2.188 179.719 177.584 -0.088 0.000 1.169 100 A CA 1.423 53.416 52.037 -0.074 0.000 0.635 100 A CB -1.165 17.806 19.000 -0.048 0.000 0.810 100 A HN 0.190 nan 8.150 nan 0.000 0.445 101 Q N -0.783 118.989 119.800 -0.045 0.000 2.172 101 Q HA 0.034 4.341 4.340 -0.055 0.000 0.200 101 Q C 2.028 177.905 176.000 -0.205 0.000 0.964 101 Q CA 0.791 56.553 55.803 -0.068 0.000 0.855 101 Q CB -0.166 28.602 28.738 0.051 0.000 0.918 101 Q HN 0.648 nan 8.270 nan 0.000 0.444 102 L N 0.679 121.726 121.223 -0.294 0.000 2.056 102 L HA -0.194 4.113 4.340 -0.055 0.000 0.207 102 L C 1.838 178.468 176.870 -0.400 0.000 1.078 102 L CA 1.499 55.987 54.840 -0.587 0.000 0.749 102 L CB -0.088 41.550 42.059 -0.701 0.000 0.901 102 L HN 0.168 nan 8.230 nan 0.000 0.433 103 K N -0.161 120.074 120.400 -0.275 0.000 2.063 103 K HA -0.173 4.114 4.320 -0.055 0.000 0.208 103 K C 1.806 178.271 176.600 -0.225 0.000 1.048 103 K CA 1.633 57.787 56.287 -0.220 0.000 0.928 103 K CB -0.056 32.345 32.500 -0.165 0.000 0.713 103 K HN 0.336 nan 8.250 nan 0.000 0.442 104 N N 0.316 118.881 118.700 -0.225 0.000 2.084 104 N HA -0.137 4.571 4.740 -0.055 0.000 0.190 104 N C 1.819 177.140 175.510 -0.314 0.000 1.030 104 N CA 1.075 53.988 53.050 -0.229 0.000 0.849 104 N CB -0.467 37.900 38.487 -0.201 0.000 1.012 104 N HN -0.055 nan 8.380 nan 0.000 0.423 105 V N 1.772 121.442 119.914 -0.407 0.000 2.287 105 V HA -0.239 3.849 4.120 -0.055 0.000 0.248 105 V C 2.447 178.305 176.094 -0.393 0.000 1.053 105 V CA 1.933 63.917 62.300 -0.526 0.000 1.027 105 V CB -1.020 30.434 31.823 -0.615 0.000 0.646 105 V HN 0.317 nan 8.190 nan 0.000 0.447 106 A N -0.166 122.451 122.820 -0.339 0.000 1.902 106 A HA -0.118 4.170 4.320 -0.055 0.000 0.217 106 A C 2.425 179.872 177.584 -0.228 0.000 1.181 106 A CA 2.122 53.999 52.037 -0.267 0.000 0.623 106 A CB -0.798 18.066 19.000 -0.227 0.000 0.818 106 A HN 0.587 nan 8.150 nan 0.000 0.443 107 A N -0.097 122.597 122.820 -0.209 0.000 1.902 107 A HA -0.180 4.107 4.320 -0.055 0.000 0.217 107 A C 2.141 179.621 177.584 -0.173 0.000 1.181 107 A CA 2.040 53.975 52.037 -0.170 0.000 0.623 107 A CB -0.442 18.468 19.000 -0.149 0.000 0.818 107 A HN 0.586 nan 8.150 nan 0.000 0.443 108 K N -0.327 119.955 120.400 -0.196 0.000 2.148 108 K HA 0.017 4.304 4.320 -0.055 0.000 0.204 108 K C 1.739 178.225 176.600 -0.190 0.000 1.050 108 K CA 1.053 57.239 56.287 -0.167 0.000 0.942 108 K CB -0.247 32.142 32.500 -0.185 0.000 0.724 108 K HN 0.477 nan 8.250 nan 0.000 0.446 109 L N 0.239 121.301 121.223 -0.269 0.000 2.179 109 L HA -0.030 4.278 4.340 -0.055 0.000 0.208 109 L C 2.614 179.226 176.870 -0.430 0.000 1.096 109 L CA 0.676 55.234 54.840 -0.470 0.000 0.779 109 L CB -0.265 41.442 42.059 -0.587 0.000 0.922 109 L HN 0.142 nan 8.230 nan 0.000 0.443 110 R N 0.859 121.192 120.500 -0.279 0.000 2.152 110 R HA -0.165 4.142 4.340 -0.055 0.000 0.232 110 R C 1.922 178.123 176.300 -0.165 0.000 1.117 110 R CA 1.212 57.191 56.100 -0.202 0.000 0.981 110 R CB -0.130 30.079 30.300 -0.152 0.000 0.870 110 R HN 0.378 nan 8.270 nan 0.000 0.451 111 E N -0.199 119.905 120.200 -0.160 0.000 2.347 111 E HA -0.130 4.187 4.350 -0.055 0.000 0.196 111 E C 0.982 177.517 176.600 -0.109 0.000 1.008 111 E CA 0.872 57.205 56.400 -0.112 0.000 0.852 111 E CB 0.184 29.831 29.700 -0.089 0.000 0.783 111 E HN 0.384 nan 8.360 nan 0.000 0.505 112 K N 0.060 120.353 120.400 -0.179 0.000 2.358 112 K HA 0.115 4.402 4.320 -0.055 0.000 0.200 112 K C -0.065 176.460 176.600 -0.125 0.000 1.030 112 K CA 0.393 56.593 56.287 -0.144 0.000 1.097 112 K CB 1.247 33.616 32.500 -0.219 0.000 0.862 112 K HN -0.072 nan 8.250 nan 0.000 0.534 113 T N -0.942 113.523 114.554 -0.148 0.000 2.885 113 T HA 0.369 4.686 4.350 -0.055 0.000 0.322 113 T C -0.393 174.269 174.700 -0.063 0.000 1.387 113 T CA -0.812 61.238 62.100 -0.084 0.000 1.041 113 T CB 1.910 70.759 68.868 -0.032 0.000 1.287 113 T HN -0.047 nan 8.240 nan 0.000 0.491 114 A N 0.516 123.319 122.820 -0.029 0.000 2.470 114 A HA 0.693 4.980 4.320 -0.055 0.000 0.251 114 A C 1.013 178.597 177.584 -0.001 0.000 1.245 114 A CA 0.174 52.199 52.037 -0.020 0.000 0.932 114 A CB -0.159 18.834 19.000 -0.012 0.000 1.037 114 A HN 0.982 nan 8.150 nan 0.000 0.522 115 G N 0.548 109.362 108.800 0.023 0.000 2.522 115 G HA2 0.541 4.469 3.960 -0.055 0.000 0.304 115 G HA3 0.541 4.469 3.960 -0.055 0.000 0.304 115 G C -2.719 172.216 174.900 0.058 0.000 1.210 115 G CA -1.658 43.474 45.100 0.054 0.000 0.960 115 G HN 0.108 nan 8.290 nan 0.000 0.497 116 P HA 0.254 nan 4.420 nan 0.000 0.271 116 P C -0.680 176.672 177.300 0.087 0.000 1.216 116 P CA 0.064 63.164 63.100 0.001 0.000 0.776 116 P CB 1.339 33.005 31.700 -0.057 0.000 0.881 117 I N 3.491 124.063 120.570 0.004 0.000 2.339 117 I HA 0.249 4.386 4.170 -0.055 0.000 0.290 117 I C -0.115 176.038 176.117 0.061 0.000 0.994 117 I CA -0.860 60.521 61.300 0.136 0.000 1.191 117 I CB 0.614 38.631 38.000 0.028 0.000 1.343 117 I HN 0.252 nan 8.210 nan 0.000 0.458 118 Y N 3.555 123.984 120.300 0.214 0.000 2.323 118 Y HA 0.257 4.774 4.550 -0.055 0.000 0.331 118 Y C 0.238 176.273 175.900 0.226 0.000 1.092 118 Y CA -0.804 57.423 58.100 0.210 0.000 1.150 118 Y CB 0.936 39.536 38.460 0.233 0.000 1.200 118 Y HN 0.454 nan 8.280 nan 0.000 0.472 119 D N 2.741 123.360 120.400 0.364 0.000 2.428 119 D HA 0.256 4.863 4.640 -0.055 0.000 0.221 119 D C -1.232 175.247 176.300 0.298 0.000 1.123 119 D CA -0.239 54.003 54.000 0.404 0.000 0.869 119 D CB 0.631 41.692 40.800 0.436 0.000 1.032 119 D HN 0.232 nan 8.370 nan 0.000 0.506 120 V N 4.695 124.732 119.914 0.206 0.000 2.304 120 V HA 0.150 4.237 4.120 -0.055 0.000 0.262 120 V C 0.273 176.334 176.094 -0.055 0.000 1.061 120 V CA -0.824 61.471 62.300 -0.009 0.000 0.872 120 V CB 0.839 32.561 31.823 -0.169 0.000 1.077 120 V HN 0.518 nan 8.190 nan 0.000 0.480 121 D N 4.875 125.166 120.400 -0.183 0.000 2.352 121 D HA 0.210 4.817 4.640 -0.055 0.000 0.245 121 D C 0.597 176.685 176.300 -0.353 0.000 1.224 121 D CA -0.087 53.731 54.000 -0.303 0.000 0.879 121 D CB 1.269 42.122 40.800 0.089 0.000 1.057 121 D HN 0.470 nan 8.370 nan 0.000 0.491 122 L N 3.653 124.624 121.223 -0.420 0.000 2.685 122 L HA 0.237 4.544 4.340 -0.055 0.000 0.233 122 L C 0.808 177.525 176.870 -0.255 0.000 1.173 122 L CA -0.150 54.473 54.840 -0.362 0.000 0.961 122 L CB -0.048 41.786 42.059 -0.375 0.000 1.217 122 L HN 0.035 nan 8.230 nan 0.000 0.478 123 R N 0.533 120.904 120.500 -0.215 0.000 2.221 123 R HA 0.107 4.414 4.340 -0.055 0.000 0.327 123 R C 0.845 177.131 176.300 -0.023 0.000 1.033 123 R CA -0.157 55.858 56.100 -0.142 0.000 0.887 123 R CB 1.313 31.443 30.300 -0.283 0.000 1.057 123 R HN 0.137 nan 8.270 nan 0.000 0.455 124 Q N 2.572 122.350 119.800 -0.037 0.000 2.137 124 Q HA -0.088 4.219 4.340 -0.055 0.000 0.198 124 Q C 0.247 176.279 176.000 0.052 0.000 0.960 124 Q CA 0.833 56.629 55.803 -0.011 0.000 0.847 124 Q CB 0.376 29.084 28.738 -0.050 0.000 0.915 124 Q HN 0.593 nan 8.270 nan 0.000 0.448 125 E N 1.092 121.332 120.200 0.066 0.000 2.415 125 E HA 0.023 4.340 4.350 -0.055 0.000 0.262 125 E C -0.836 175.914 176.600 0.251 0.000 1.038 125 E CA 0.138 56.612 56.400 0.124 0.000 0.921 125 E CB 0.691 30.451 29.700 0.100 0.000 0.950 125 E HN -0.021 nan 8.360 nan 0.000 0.438 126 S N 3.013 118.853 115.700 0.234 0.000 2.510 126 S HA 0.188 4.626 4.470 -0.055 0.000 0.279 126 S C 0.027 174.840 174.600 0.354 0.000 1.284 126 S CA -0.453 57.891 58.200 0.239 0.000 1.059 126 S CB -0.071 63.237 63.200 0.180 0.000 0.901 126 S HN 0.634 nan 8.310 nan 0.000 0.491 127 H N 0.113 119.272 119.070 0.149 0.000 3.008 127 H HA 0.848 5.372 4.556 -0.054 0.000 0.354 127 H C -0.051 175.283 175.328 0.010 0.000 1.252 127 H CA -0.920 55.194 56.048 0.110 0.000 1.117 127 H CB 1.220 30.995 29.762 0.022 0.000 1.857 127 H HN 0.750 nan 8.280 nan 0.000 0.547 128 G N -0.263 108.454 108.800 -0.138 0.000 2.450 128 G HA2 0.384 4.311 3.960 -0.055 0.000 0.273 128 G HA3 0.384 4.311 3.960 -0.055 0.000 0.273 128 G C -2.352 172.181 174.900 -0.612 0.000 1.221 128 G CA -0.889 44.038 45.100 -0.289 0.000 0.900 128 G HN 0.491 nan 8.290 nan 0.000 0.483 129 Y N -0.719 119.524 120.300 -0.094 0.000 2.386 129 Y HA 0.672 5.189 4.550 -0.055 0.000 0.334 129 Y C -0.711 175.085 175.900 -0.174 0.000 1.002 129 Y CA -0.875 57.159 58.100 -0.109 0.000 1.068 129 Y CB 2.339 40.765 38.460 -0.056 0.000 1.203 129 Y HN 0.311 nan 8.280 nan 0.000 0.443 130 L N 4.365 125.517 121.223 -0.117 0.000 2.294 130 L HA 0.400 4.708 4.340 -0.055 0.000 0.283 130 L C -0.168 176.646 176.870 -0.093 0.000 1.015 130 L CA -0.658 54.071 54.840 -0.185 0.000 0.831 130 L CB 0.728 42.576 42.059 -0.351 0.000 1.217 130 L HN 0.685 nan 8.230 nan 0.000 0.420 131 D N 3.650 124.008 120.400 -0.070 0.000 2.751 131 D HA -0.205 4.402 4.640 -0.055 0.000 0.233 131 D C 1.293 177.587 176.300 -0.010 0.000 1.149 131 D CA 1.440 55.415 54.000 -0.042 0.000 0.682 131 D CB -0.882 39.892 40.800 -0.044 0.000 1.068 131 D HN 1.062 nan 8.370 nan 0.000 0.429 132 G N -1.231 107.583 108.800 0.023 0.000 2.184 132 G HA2 -0.316 3.611 3.960 -0.055 0.000 0.264 132 G HA3 -0.316 3.611 3.960 -0.055 0.000 0.264 132 G C 0.300 175.283 174.900 0.138 0.000 0.975 132 G CA 0.320 45.453 45.100 0.057 0.000 0.642 132 G HN 0.487 nan 8.290 nan 0.000 0.536 133 I N 2.398 123.026 120.570 0.097 0.000 2.325 133 I HA 0.316 4.453 4.170 -0.055 0.000 0.291 133 I C -1.884 174.257 176.117 0.040 0.000 1.019 133 I CA -3.227 58.110 61.300 0.063 0.000 1.302 133 I CB 0.801 38.786 38.000 -0.025 0.000 1.401 133 I HN -0.061 nan 8.210 nan 0.000 0.485 134 P HA 0.235 nan 4.420 nan 0.000 0.282 134 P C -0.646 176.537 177.300 -0.195 0.000 1.274 134 P CA -0.038 62.906 63.100 -0.260 0.000 0.770 134 P CB 1.306 32.927 31.700 -0.132 0.000 0.867 135 V N 0.917 120.695 119.914 -0.227 0.000 3.040 135 V HA 0.909 4.996 4.120 -0.055 0.000 0.312 135 V C -0.397 175.793 176.094 0.160 0.000 1.115 135 V CA -1.086 61.195 62.300 -0.033 0.000 0.998 135 V CB 1.930 33.688 31.823 -0.108 0.000 1.042 135 V HN 0.663 nan 8.190 nan 0.000 0.433 136 S N 1.287 117.190 115.700 0.339 0.000 2.569 136 S HA 0.534 4.971 4.470 -0.055 0.000 0.280 136 S C -1.075 173.802 174.600 0.462 0.000 1.111 136 S CA -0.571 57.877 58.200 0.413 0.000 0.887 136 S CB 2.004 65.333 63.200 0.215 0.000 1.095 136 S HN 1.266 nan 8.310 nan 0.000 0.476 137 W N 3.833 125.175 121.300 0.071 0.000 2.433 137 W HA 0.328 4.956 4.660 -0.054 0.000 0.331 137 W C -1.540 174.892 176.519 -0.146 0.000 1.110 137 W CA -0.570 56.597 57.345 -0.297 0.000 1.450 137 W CB 0.298 29.473 29.460 -0.475 0.000 1.348 137 W HN 0.819 nan 8.180 nan 0.000 0.415 138 Y N 5.544 125.435 120.300 -0.681 0.000 2.327 138 Y HA 0.507 5.024 4.550 -0.056 0.000 0.336 138 Y C 0.259 175.605 175.900 -0.923 0.000 1.035 138 Y CA 0.134 57.846 58.100 -0.646 0.000 1.165 138 Y CB 0.812 38.951 38.460 -0.536 0.000 1.181 138 Y HN 0.370 nan 8.280 nan 0.000 0.494 139 G N 4.172 112.314 108.800 -1.096 0.000 2.568 139 G HA2 0.318 4.245 3.960 -0.055 0.000 0.313 139 G HA3 0.318 4.245 3.960 -0.055 0.000 0.313 139 G C -1.279 173.134 174.900 -0.812 0.000 1.227 139 G CA -1.018 43.654 45.100 -0.713 0.000 0.979 139 G HN 0.606 nan 8.290 nan 0.000 0.486 140 E N -0.157 119.936 120.200 -0.178 0.000 2.708 140 E HA 0.021 4.338 4.350 -0.055 0.000 0.260 140 E C 0.885 177.355 176.600 -0.216 0.000 0.937 140 E CA 0.836 57.191 56.400 -0.074 0.000 0.953 140 E CB 0.083 29.842 29.700 0.098 0.000 0.915 140 E HN 0.540 nan 8.360 nan 0.000 0.487 141 R N 2.651 122.964 120.500 -0.311 0.000 4.000 141 R HA -0.297 4.011 4.340 -0.055 0.000 0.348 141 R C -0.058 176.042 176.300 -0.333 0.000 1.204 141 R CA 0.755 56.516 56.100 -0.564 0.000 0.987 141 R CB -1.676 27.657 30.300 -1.612 0.000 1.446 141 R HN 0.860 nan 8.270 nan 0.000 0.555 142 D N -2.250 117.969 120.400 -0.301 0.000 2.870 142 D HA -0.175 4.433 4.640 -0.055 0.000 0.228 142 D C -0.575 175.786 176.300 0.103 0.000 1.147 142 D CA 1.434 55.361 54.000 -0.121 0.000 0.757 142 D CB -0.763 40.148 40.800 0.186 0.000 1.091 142 D HN 0.521 nan 8.370 nan 0.000 0.429 143 W N 0.044 121.204 121.300 -0.233 0.000 2.937 143 W HA 0.706 5.333 4.660 -0.055 0.000 0.435 143 W C 1.700 178.151 176.519 -0.114 0.000 0.912 143 W CA -0.133 57.084 57.345 -0.213 0.000 2.209 143 W CB -0.821 28.374 29.460 -0.442 0.000 1.144 143 W HN 0.259 nan 8.180 nan 0.000 0.762 144 A N 0.591 123.451 122.820 0.065 0.000 2.070 144 A HA -0.171 4.116 4.320 -0.055 0.000 0.220 144 A C 1.612 179.243 177.584 0.078 0.000 1.159 144 A CA 1.514 53.579 52.037 0.046 0.000 0.656 144 A CB -0.083 18.892 19.000 -0.040 0.000 0.800 144 A HN 0.134 nan 8.150 nan 0.000 0.453 145 N N -0.735 117.994 118.700 0.047 0.000 2.235 145 N HA 0.171 4.879 4.740 -0.055 0.000 0.231 145 N C -0.342 175.144 175.510 -0.041 0.000 1.177 145 N CA -0.353 52.709 53.050 0.021 0.000 0.874 145 N CB 0.216 38.718 38.487 0.024 0.000 1.097 145 N HN 0.380 nan 8.380 nan 0.000 0.518 146 L N 0.659 121.833 121.223 -0.082 0.000 2.578 146 L HA 0.206 4.513 4.340 -0.055 0.000 0.279 146 L C 1.361 178.154 176.870 -0.128 0.000 1.227 146 L CA 1.259 55.972 54.840 -0.212 0.000 0.900 146 L CB 0.004 41.863 42.059 -0.333 0.000 1.144 146 L HN 0.474 nan 8.230 nan 0.000 0.496 147 G N 2.615 111.328 108.800 -0.144 0.000 2.179 147 G HA2 -0.276 3.651 3.960 -0.055 0.000 0.260 147 G HA3 -0.276 3.651 3.960 -0.055 0.000 0.260 147 G C 0.487 175.361 174.900 -0.043 0.000 0.977 147 G CA 0.425 45.477 45.100 -0.081 0.000 0.641 147 G HN 0.625 nan 8.290 nan 0.000 0.533 148 K N 1.241 121.618 120.400 -0.039 0.000 2.118 148 K HA 0.548 4.835 4.320 -0.055 0.000 0.264 148 K C 1.030 177.624 176.600 -0.010 0.000 1.000 148 K CA 0.179 56.457 56.287 -0.014 0.000 0.929 148 K CB 1.185 33.679 32.500 -0.010 0.000 1.021 148 K HN 0.422 nan 8.250 nan 0.000 0.463 149 S N 0.360 116.070 115.700 0.016 0.000 2.600 149 S HA -0.046 4.391 4.470 -0.055 0.000 0.265 149 S C 1.228 175.844 174.600 0.028 0.000 1.325 149 S CA -0.456 57.763 58.200 0.031 0.000 1.002 149 S CB 1.395 64.634 63.200 0.066 0.000 0.921 149 S HN 0.782 nan 8.310 nan 0.000 0.554 150 Q N 0.214 120.029 119.800 0.026 0.000 2.096 150 Q HA -0.278 4.029 4.340 -0.055 0.000 0.204 150 Q C 1.997 178.007 176.000 0.017 0.000 0.982 150 Q CA 2.249 58.055 55.803 0.005 0.000 0.850 150 Q CB -0.489 28.241 28.738 -0.013 0.000 0.901 150 Q HN 1.007 nan 8.270 nan 0.000 0.422 151 H N -0.010 119.053 119.070 -0.011 0.000 2.319 151 H HA -0.123 4.400 4.556 -0.055 0.000 0.299 151 H C 1.624 176.951 175.328 -0.001 0.000 1.092 151 H CA 2.282 58.328 56.048 -0.003 0.000 1.302 151 H CB 0.061 29.824 29.762 0.001 0.000 1.373 151 H HN 0.402 nan 8.280 nan 0.000 0.497 152 E N -0.075 120.092 120.200 -0.055 0.000 2.110 152 E HA -0.137 4.180 4.350 -0.055 0.000 0.193 152 E C 2.392 178.932 176.600 -0.101 0.000 0.988 152 E CA 0.899 57.248 56.400 -0.084 0.000 0.804 152 E CB -0.160 29.555 29.700 0.026 0.000 0.745 152 E HN 0.637 nan 8.360 nan 0.000 0.458 153 A N 0.679 123.462 122.820 -0.062 0.000 1.898 153 A HA -0.151 4.136 4.320 -0.055 0.000 0.216 153 A C 2.055 179.607 177.584 -0.053 0.000 1.181 153 A CA 1.049 53.064 52.037 -0.037 0.000 0.620 153 A CB -0.397 18.593 19.000 -0.018 0.000 0.819 153 A HN 0.117 nan 8.150 nan 0.000 0.442 154 L N -0.529 120.640 121.223 -0.090 0.000 2.141 154 L HA -0.036 4.271 4.340 -0.055 0.000 0.209 154 L C 2.877 179.680 176.870 -0.112 0.000 1.094 154 L CA 1.618 56.407 54.840 -0.085 0.000 0.763 154 L CB -0.726 41.286 42.059 -0.078 0.000 0.908 154 L HN 0.393 nan 8.230 nan 0.000 0.437 155 A N -1.068 121.633 122.820 -0.198 0.000 1.897 155 A HA -0.233 4.054 4.320 -0.055 0.000 0.215 155 A C 2.191 179.742 177.584 -0.056 0.000 1.181 155 A CA 1.624 53.566 52.037 -0.157 0.000 0.620 155 A CB -0.648 18.203 19.000 -0.248 0.000 0.821 155 A HN 0.486 nan 8.150 nan 0.000 0.443 156 D N -0.358 120.009 120.400 -0.054 0.000 2.123 156 D HA -0.233 4.374 4.640 -0.055 0.000 0.196 156 D C 1.854 178.164 176.300 0.016 0.000 0.992 156 D CA 1.687 55.678 54.000 -0.015 0.000 0.833 156 D CB -0.111 40.681 40.800 -0.012 0.000 0.954 156 D HN 0.673 nan 8.370 nan 0.000 0.455 157 E N 0.233 120.440 120.200 0.011 0.000 2.031 157 E HA -0.197 4.120 4.350 -0.055 0.000 0.193 157 E C 2.453 179.073 176.600 0.033 0.000 0.994 157 E CA 0.773 57.190 56.400 0.029 0.000 0.800 157 E CB 0.064 29.762 29.700 -0.003 0.000 0.752 157 E HN 0.195 nan 8.360 nan 0.000 0.447 158 R N -0.442 120.067 120.500 0.014 0.000 2.091 158 R HA -0.175 4.132 4.340 -0.055 0.000 0.238 158 R C 2.688 179.019 176.300 0.051 0.000 1.136 158 R CA 1.584 57.695 56.100 0.019 0.000 0.959 158 R CB -0.560 29.739 30.300 -0.002 0.000 0.856 158 R HN 0.426 nan 8.270 nan 0.000 0.437 159 H N 1.141 120.205 119.070 -0.009 0.000 2.326 159 H HA -0.025 4.498 4.556 -0.055 0.000 0.301 159 H C 2.020 177.359 175.328 0.019 0.000 1.081 159 H CA 1.582 57.634 56.048 0.007 0.000 1.334 159 H CB 0.257 30.003 29.762 -0.025 0.000 1.385 159 H HN 0.129 nan 8.280 nan 0.000 0.504 160 R N -0.223 120.303 120.500 0.044 0.000 2.081 160 R HA -0.121 4.187 4.340 -0.055 0.000 0.235 160 R C 2.479 178.826 176.300 0.079 0.000 1.131 160 R CA 0.967 57.061 56.100 -0.009 0.000 0.960 160 R CB -0.206 30.023 30.300 -0.119 0.000 0.856 160 R HN 0.167 nan 8.270 nan 0.000 0.436 161 L N 0.247 121.526 121.223 0.094 0.000 2.012 161 L HA -0.205 4.102 4.340 -0.055 0.000 0.210 161 L C 2.365 179.209 176.870 -0.043 0.000 1.073 161 L CA 1.969 56.826 54.840 0.028 0.000 0.748 161 L CB -1.083 40.982 42.059 0.010 0.000 0.891 161 L HN 0.215 nan 8.230 nan 0.000 0.431 162 H N -0.755 118.241 119.070 -0.124 0.000 2.387 162 H HA -0.050 4.473 4.556 -0.055 0.000 0.299 162 H C 1.994 177.219 175.328 -0.171 0.000 1.090 162 H CA 1.462 57.417 56.048 -0.154 0.000 1.332 162 H CB 0.134 29.796 29.762 -0.166 0.000 1.386 162 H HN 0.315 nan 8.280 nan 0.000 0.516 163 A N 0.165 122.853 122.820 -0.220 0.000 2.121 163 A HA 0.059 4.346 4.320 -0.055 0.000 0.218 163 A C 2.385 179.882 177.584 -0.145 0.000 1.154 163 A CA 1.170 53.082 52.037 -0.208 0.000 0.679 163 A CB -0.850 18.042 19.000 -0.179 0.000 0.795 163 A HN 0.578 nan 8.150 nan 0.000 0.458 164 A N -0.918 121.827 122.820 -0.126 0.000 2.072 164 A HA 0.320 4.607 4.320 -0.055 0.000 0.216 164 A C 0.950 178.429 177.584 -0.176 0.000 1.156 164 A CA 0.081 52.060 52.037 -0.096 0.000 0.701 164 A CB -0.411 18.516 19.000 -0.121 0.000 0.816 164 A HN 0.553 nan 8.150 nan 0.000 0.458 165 L N 0.827 121.874 121.223 -0.293 0.000 2.559 165 L HA 0.098 4.405 4.340 -0.055 0.000 0.274 165 L C 0.405 177.071 176.870 -0.340 0.000 1.205 165 L CA 1.023 55.611 54.840 -0.420 0.000 0.907 165 L CB -0.765 40.942 42.059 -0.585 0.000 1.153 165 L HN 0.562 nan 8.230 nan 0.000 0.490 166 H N 1.482 120.496 119.070 -0.094 0.000 3.109 166 H HA -0.149 4.375 4.556 -0.055 0.000 0.245 166 H C -0.159 175.143 175.328 -0.043 0.000 1.187 166 H CA 0.959 56.970 56.048 -0.062 0.000 1.136 166 H CB -1.300 28.425 29.762 -0.062 0.000 1.243 166 H HN 0.486 nan 8.280 nan 0.000 0.328 167 K N 0.237 120.659 120.400 0.038 0.000 2.281 167 K HA 0.534 4.821 4.320 -0.055 0.000 0.242 167 K C 0.128 176.755 176.600 0.044 0.000 0.971 167 K CA -0.445 55.866 56.287 0.040 0.000 0.834 167 K CB 1.361 33.877 32.500 0.027 0.000 1.181 167 K HN -0.004 nan 8.250 nan 0.000 0.435 168 T N 1.301 115.893 114.554 0.064 0.000 2.780 168 T HA 0.435 4.752 4.350 -0.055 0.000 0.294 168 T C -0.386 174.388 174.700 0.122 0.000 0.949 168 T CA -0.636 61.511 62.100 0.079 0.000 1.074 168 T CB 0.195 69.109 68.868 0.076 0.000 0.910 168 T HN 0.378 nan 8.240 nan 0.000 0.501 169 V N 1.779 121.773 119.914 0.134 0.000 3.001 169 V HA 0.736 4.823 4.120 -0.055 0.000 0.314 169 V C -1.455 174.805 176.094 0.277 0.000 1.099 169 V CA -1.306 61.130 62.300 0.226 0.000 0.989 169 V CB 1.865 33.785 31.823 0.162 0.000 1.040 169 V HN 0.690 nan 8.190 nan 0.000 0.434 170 Y N 3.436 123.873 120.300 0.228 0.000 2.331 170 Y HA 0.787 5.304 4.550 -0.055 0.000 0.338 170 Y C -0.632 175.408 175.900 0.233 0.000 0.976 170 Y CA -1.911 56.302 58.100 0.188 0.000 1.137 170 Y CB 1.274 39.843 38.460 0.181 0.000 1.172 170 Y HN 0.705 nan 8.280 nan 0.000 0.478 171 I N 6.431 126.855 120.570 -0.243 0.000 2.410 171 I HA 0.730 4.867 4.170 -0.055 0.000 0.286 171 I C -0.645 175.237 176.117 -0.392 0.000 1.009 171 I CA -0.792 60.370 61.300 -0.231 0.000 1.111 171 I CB 1.299 39.243 38.000 -0.093 0.000 1.262 171 I HN 0.765 nan 8.210 nan 0.000 0.443 172 A N 8.497 131.069 122.820 -0.414 0.000 2.539 172 A HA 0.931 5.218 4.320 -0.055 0.000 0.296 172 A C -2.893 174.591 177.584 -0.166 0.000 1.073 172 A CA -1.473 50.385 52.037 -0.300 0.000 0.700 172 A CB 2.084 20.849 19.000 -0.392 0.000 1.296 172 A HN 0.390 nan 8.150 nan 0.000 0.405 173 P HA 0.470 nan 4.420 nan 0.000 0.279 173 P C -0.814 176.430 177.300 -0.094 0.000 1.252 173 P CA -0.263 62.783 63.100 -0.091 0.000 0.811 173 P CB 0.855 32.523 31.700 -0.052 0.000 1.035 174 L N 0.977 122.123 121.223 -0.128 0.000 2.357 174 L HA 0.524 4.832 4.340 -0.055 0.000 0.273 174 L C 1.432 178.264 176.870 -0.064 0.000 1.080 174 L CA -0.099 54.670 54.840 -0.119 0.000 0.803 174 L CB 0.991 42.914 42.059 -0.227 0.000 1.174 174 L HN 0.556 nan 8.230 nan 0.000 0.443 175 G N 0.949 109.726 108.800 -0.038 0.000 3.310 175 G HA2 0.220 4.147 3.960 -0.055 0.000 0.176 175 G HA3 0.220 4.147 3.960 -0.055 0.000 0.176 175 G C 0.541 175.409 174.900 -0.053 0.000 1.307 175 G CA -0.274 44.801 45.100 -0.042 0.000 0.935 175 G HN 0.432 nan 8.290 nan 0.000 0.628 176 K N 0.623 120.951 120.400 -0.121 0.000 1.987 176 K HA -0.144 4.144 4.320 -0.055 0.000 0.232 176 K C 1.485 178.034 176.600 -0.085 0.000 1.003 176 K CA 1.339 57.502 56.287 -0.207 0.000 1.066 176 K CB -1.223 30.944 32.500 -0.556 0.000 0.718 176 K HN 0.480 nan 8.250 nan 0.000 0.477 177 H N 1.996 121.092 119.070 0.044 0.000 3.109 177 H HA 0.150 4.673 4.556 -0.055 0.000 0.298 177 H C -0.152 175.222 175.328 0.078 0.000 1.248 177 H CA 0.065 56.146 56.048 0.055 0.000 1.204 177 H CB -0.560 29.226 29.762 0.041 0.000 1.367 177 H HN 0.225 nan 8.280 nan 0.000 0.592 178 K N -0.136 120.349 120.400 0.142 0.000 3.071 178 K HA -0.168 4.119 4.320 -0.055 0.000 0.265 178 K C -0.609 176.092 176.600 0.169 0.000 1.060 178 K CA 0.270 56.636 56.287 0.131 0.000 0.767 178 K CB -1.691 30.937 32.500 0.212 0.000 1.241 178 K HN 0.407 nan 8.250 nan 0.000 0.486 179 L N -0.639 120.658 121.223 0.123 0.000 2.323 179 L HA 0.565 4.872 4.340 -0.055 0.000 0.265 179 L C -2.075 174.860 176.870 0.108 0.000 1.012 179 L CA -2.808 52.131 54.840 0.166 0.000 0.820 179 L CB 1.718 43.858 42.059 0.136 0.000 1.334 179 L HN -0.235 nan 8.230 nan 0.000 0.427 180 P HA 0.049 nan 4.420 nan 0.000 0.266 180 P C -1.340 176.035 177.300 0.125 0.000 1.193 180 P CA 0.200 63.387 63.100 0.146 0.000 0.770 180 P CB 0.370 32.247 31.700 0.294 0.000 0.836 181 E N 1.672 121.932 120.200 0.099 0.000 2.317 181 E HA 0.437 4.755 4.350 -0.055 0.000 0.270 181 E C 0.359 177.015 176.600 0.094 0.000 0.899 181 E CA -0.423 56.024 56.400 0.079 0.000 0.814 181 E CB 1.419 31.135 29.700 0.026 0.000 1.296 181 E HN 0.661 nan 8.360 nan 0.000 0.404 182 G N 2.816 111.695 108.800 0.130 0.000 2.536 182 G HA2 -0.072 3.856 3.960 -0.055 0.000 0.280 182 G HA3 -0.072 3.856 3.960 -0.055 0.000 0.280 182 G C 0.623 175.645 174.900 0.203 0.000 1.152 182 G CA -0.170 45.010 45.100 0.133 0.000 0.970 182 G HN 1.469 nan 8.290 nan 0.000 0.549 183 G N -0.786 108.083 108.800 0.114 0.000 2.508 183 G HA2 0.513 4.440 3.960 -0.055 0.000 0.220 183 G HA3 0.513 4.440 3.960 -0.055 0.000 0.220 183 G C -0.240 174.735 174.900 0.126 0.000 1.287 183 G CA 1.202 46.347 45.100 0.074 0.000 0.916 183 G HN 2.688 nan 8.290 nan 0.000 0.574 184 E N -2.519 117.762 120.200 0.135 0.000 2.423 184 E HA 0.640 4.957 4.350 -0.055 0.000 0.280 184 E C -0.791 175.935 176.600 0.210 0.000 1.030 184 E CA -0.687 55.803 56.400 0.149 0.000 0.812 184 E CB 2.017 31.759 29.700 0.071 0.000 1.313 184 E HN 1.957 nan 8.360 nan 0.000 0.456 185 V N -0.498 119.520 119.914 0.174 0.000 2.604 185 V HA 0.901 4.988 4.120 -0.055 0.000 0.305 185 V C -0.856 175.298 176.094 0.099 0.000 1.043 185 V CA -0.495 61.911 62.300 0.176 0.000 0.888 185 V CB 1.356 33.276 31.823 0.162 0.000 0.995 185 V HN 0.943 nan 8.190 nan 0.000 0.429 186 R N 3.124 123.673 120.500 0.082 0.000 2.710 186 R HA 0.606 4.913 4.340 -0.055 0.000 0.270 186 R C -1.174 175.149 176.300 0.038 0.000 1.021 186 R CA -1.044 55.084 56.100 0.046 0.000 0.889 186 R CB 2.119 32.433 30.300 0.022 0.000 1.243 186 R HN 0.752 nan 8.270 nan 0.000 0.464 187 R N 1.686 122.204 120.500 0.031 0.000 2.207 187 R HA 0.283 4.590 4.340 -0.055 0.000 0.334 187 R C -0.591 175.717 176.300 0.014 0.000 1.013 187 R CA -0.511 55.608 56.100 0.031 0.000 0.858 187 R CB 1.345 31.668 30.300 0.039 0.000 1.094 187 R HN 0.447 nan 8.270 nan 0.000 0.457 188 V N 5.255 125.160 119.914 -0.014 0.000 2.521 188 V HA -0.000 4.087 4.120 -0.055 0.000 0.286 188 V C 0.741 176.800 176.094 -0.058 0.000 1.034 188 V CA 0.153 62.416 62.300 -0.061 0.000 1.045 188 V CB 1.513 33.258 31.823 -0.129 0.000 0.974 188 V HN 0.809 nan 8.190 nan 0.000 0.480 189 Q N 2.913 122.683 119.800 -0.050 0.000 2.217 189 Q HA 0.274 4.581 4.340 -0.055 0.000 0.217 189 Q C 0.314 176.260 176.000 -0.090 0.000 0.844 189 Q CA 0.140 55.926 55.803 -0.028 0.000 0.957 189 Q CB 0.943 29.700 28.738 0.031 0.000 1.127 189 Q HN 0.777 nan 8.270 nan 0.000 0.503 190 K N -0.100 120.232 120.400 -0.114 0.000 2.543 190 K HA 0.492 4.779 4.320 -0.055 0.000 0.255 190 K C -1.721 174.809 176.600 -0.118 0.000 0.934 190 K CA -0.396 55.827 56.287 -0.107 0.000 0.810 190 K CB 2.120 34.581 32.500 -0.064 0.000 1.315 190 K HN -0.204 nan 8.250 nan 0.000 0.433 191 V N 3.748 123.595 119.914 -0.111 0.000 2.638 191 V HA 0.463 4.550 4.120 -0.055 0.000 0.306 191 V C -1.031 175.037 176.094 -0.044 0.000 1.052 191 V CA -0.667 61.574 62.300 -0.098 0.000 0.885 191 V CB 1.825 33.568 31.823 -0.133 0.000 0.999 191 V HN 0.833 nan 8.190 nan 0.000 0.424 192 Q N 1.172 120.975 119.800 0.005 0.000 2.421 192 Q HA 0.590 4.897 4.340 -0.055 0.000 0.280 192 Q C -0.740 175.317 176.000 0.094 0.000 1.085 192 Q CA -0.644 55.178 55.803 0.032 0.000 0.807 192 Q CB 2.751 31.497 28.738 0.013 0.000 1.405 192 Q HN 0.691 nan 8.270 nan 0.000 0.419 193 T N 0.165 114.741 114.554 0.037 0.000 2.902 193 T HA 0.087 4.404 4.350 -0.055 0.000 0.280 193 T C 0.795 175.531 174.700 0.060 0.000 0.992 193 T CA -0.271 61.831 62.100 0.004 0.000 1.015 193 T CB 1.009 69.834 68.868 -0.072 0.000 1.044 193 T HN 0.595 nan 8.240 nan 0.000 0.520 194 E N 0.603 120.823 120.200 0.033 0.000 2.152 194 E HA -0.142 4.175 4.350 -0.055 0.000 0.192 194 E C 1.980 178.420 176.600 -0.266 0.000 0.983 194 E CA 0.754 57.240 56.400 0.143 0.000 0.818 194 E CB 0.116 30.017 29.700 0.335 0.000 0.758 194 E HN 0.630 nan 8.360 nan 0.000 0.467 195 Q N 0.763 120.156 119.800 -0.679 0.000 2.084 195 Q HA -0.226 4.081 4.340 -0.055 0.000 0.202 195 Q C 1.647 177.457 176.000 -0.316 0.000 0.978 195 Q CA 1.610 56.894 55.803 -0.865 0.000 0.844 195 Q CB 0.084 28.409 28.738 -0.687 0.000 0.898 195 Q HN 0.301 nan 8.270 nan 0.000 0.426 196 E N -0.387 119.692 120.200 -0.203 0.000 2.051 196 E HA -0.159 4.158 4.350 -0.055 0.000 0.192 196 E C 2.109 178.629 176.600 -0.135 0.000 0.991 196 E CA 1.447 57.769 56.400 -0.129 0.000 0.799 196 E CB 0.046 29.688 29.700 -0.097 0.000 0.748 196 E HN 0.194 nan 8.360 nan 0.000 0.449 197 V N 1.369 121.187 119.914 -0.159 0.000 2.407 197 V HA -0.261 3.826 4.120 -0.055 0.000 0.248 197 V C 2.260 178.273 176.094 -0.136 0.000 1.055 197 V CA 1.777 63.948 62.300 -0.215 0.000 1.049 197 V CB -0.616 30.950 31.823 -0.427 0.000 0.662 197 V HN 0.319 nan 8.190 nan 0.000 0.455 198 A N -0.367 122.415 122.820 -0.064 0.000 1.873 198 A HA -0.237 4.050 4.320 -0.055 0.000 0.215 198 A C 2.168 179.731 177.584 -0.036 0.000 1.186 198 A CA 1.842 53.875 52.037 -0.007 0.000 0.616 198 A CB -0.500 18.594 19.000 0.156 0.000 0.823 198 A HN 0.566 nan 8.150 nan 0.000 0.442 199 E N -0.324 119.851 120.200 -0.042 0.000 2.118 199 E HA -0.108 4.209 4.350 -0.055 0.000 0.195 199 E C 2.033 178.594 176.600 -0.065 0.000 0.992 199 E CA 1.052 57.427 56.400 -0.041 0.000 0.804 199 E CB -0.250 29.427 29.700 -0.039 0.000 0.741 199 E HN 0.604 nan 8.360 nan 0.000 0.458 200 A N 0.250 123.019 122.820 -0.085 0.000 2.209 200 A HA 0.111 4.398 4.320 -0.055 0.000 0.212 200 A C 1.908 179.429 177.584 -0.106 0.000 1.158 200 A CA 1.156 53.136 52.037 -0.094 0.000 0.742 200 A CB -0.079 18.857 19.000 -0.108 0.000 0.790 200 A HN 0.245 nan 8.150 nan 0.000 0.472 201 A N -1.477 121.274 122.820 -0.114 0.000 2.390 201 A HA 0.528 4.815 4.320 -0.055 0.000 0.232 201 A C 1.247 178.762 177.584 -0.116 0.000 1.233 201 A CA 0.874 52.832 52.037 -0.133 0.000 0.907 201 A CB -0.670 18.223 19.000 -0.178 0.000 0.967 201 A HN 1.996 nan 8.150 nan 0.000 0.512 205 Y N 1.459 121.849 120.300 0.150 0.000 2.409 205 Y HA 0.694 5.211 4.550 -0.055 0.000 0.343 205 Y C -1.601 174.500 175.900 0.335 0.000 0.973 205 Y CA -1.193 57.042 58.100 0.225 0.000 1.064 205 Y CB 1.434 39.984 38.460 0.151 0.000 1.207 205 Y HN 0.529 nan 8.280 nan 0.000 0.452 206 F N 6.329 125.939 119.950 -0.567 0.000 2.607 206 F HA 0.539 5.033 4.527 -0.055 0.000 0.322 206 F C -1.487 173.863 175.800 -0.751 0.000 1.176 206 F CA -0.815 56.854 58.000 -0.552 0.000 0.977 206 F CB 1.061 39.672 39.000 -0.649 0.000 1.242 206 F HN 0.519 nan 8.300 nan 0.000 0.465 207 R N 6.005 125.823 120.500 -1.137 0.000 2.393 207 R HA 0.746 5.053 4.340 -0.055 0.000 0.310 207 R C -1.741 174.088 176.300 -0.786 0.000 0.968 207 R CA -0.336 55.298 56.100 -0.777 0.000 0.867 207 R CB 0.807 30.883 30.300 -0.374 0.000 1.124 207 R HN 0.690 nan 8.270 nan 0.000 0.450 208 I N 3.905 124.161 120.570 -0.523 0.000 2.476 208 I HA 0.346 4.483 4.170 -0.055 0.000 0.281 208 I C -0.307 175.653 176.117 -0.262 0.000 1.040 208 I CA -0.937 60.126 61.300 -0.395 0.000 1.094 208 I CB 2.116 39.862 38.000 -0.423 0.000 1.219 208 I HN 0.792 nan 8.210 nan 0.000 0.450 209 A N 5.773 128.487 122.820 -0.175 0.000 2.981 209 A HA 0.607 4.895 4.320 -0.055 0.000 0.280 209 A C 0.623 178.145 177.584 -0.104 0.000 1.797 209 A CA -0.155 51.816 52.037 -0.111 0.000 1.456 209 A CB -0.467 18.490 19.000 -0.071 0.000 1.057 209 A HN 0.721 nan 8.150 nan 0.000 0.602 210 A N 2.366 125.114 122.820 -0.120 0.000 2.309 210 A HA 0.609 4.896 4.320 -0.055 0.000 0.298 210 A C 0.684 178.203 177.584 -0.108 0.000 1.165 210 A CA -0.275 51.699 52.037 -0.106 0.000 0.821 210 A CB 0.137 19.094 19.000 -0.072 0.000 1.102 210 A HN 0.564 nan 8.150 nan 0.000 0.500 211 T N 2.064 116.542 114.554 -0.126 0.000 2.901 211 T HA 0.135 4.452 4.350 -0.055 0.000 0.301 211 T C 0.181 174.838 174.700 -0.071 0.000 1.012 211 T CA 0.209 62.230 62.100 -0.130 0.000 1.135 211 T CB 0.320 69.030 68.868 -0.264 0.000 0.936 211 T HN 0.708 nan 8.240 nan 0.000 0.539 212 D N 1.297 121.694 120.400 -0.006 0.000 2.414 212 D HA -0.009 4.598 4.640 -0.055 0.000 0.242 212 D C 1.061 177.335 176.300 -0.043 0.000 1.129 212 D CA 0.422 54.333 54.000 -0.148 0.000 0.885 212 D CB 0.266 40.913 40.800 -0.254 0.000 1.198 212 D HN 0.755 nan 8.370 nan 0.000 0.437 213 H N -0.929 118.203 119.070 0.103 0.000 3.882 213 H HA -0.192 4.331 4.556 -0.055 0.000 0.165 213 H C 0.361 175.683 175.328 -0.010 0.000 0.896 213 H CA 1.194 57.272 56.048 0.049 0.000 1.243 213 H CB -2.226 27.632 29.762 0.160 0.000 0.958 213 H HN 0.307 nan 8.280 nan 0.000 0.400 214 V N -3.972 115.984 119.914 0.070 0.000 3.126 214 V HA 0.515 4.603 4.120 -0.055 0.000 0.314 214 V C 0.384 176.524 176.094 0.076 0.000 1.138 214 V CA -1.071 61.264 62.300 0.058 0.000 1.034 214 V CB 3.025 34.805 31.823 -0.072 0.000 1.075 214 V HN 0.343 nan 8.190 nan 0.000 0.442 215 W N 2.585 123.892 121.300 0.012 0.000 2.223 215 W HA 0.354 4.982 4.660 -0.055 0.000 0.334 215 W C -2.522 173.949 176.519 -0.079 0.000 1.334 215 W CA -1.105 56.208 57.345 -0.055 0.000 1.246 215 W CB 0.890 30.335 29.460 -0.025 0.000 1.184 215 W HN 0.508 nan 8.180 nan 0.000 0.563 216 P HA -0.018 nan 4.420 nan 0.000 0.269 216 P C -0.108 176.918 177.300 -0.456 0.000 1.209 216 P CA 0.469 63.145 63.100 -0.706 0.000 0.776 216 P CB 0.589 31.788 31.700 -0.835 0.000 0.876 217 T N 0.610 115.074 114.554 -0.151 0.000 2.856 217 T HA 0.135 4.453 4.350 -0.055 0.000 0.306 217 T C -1.804 172.978 174.700 0.137 0.000 1.062 217 T CA -1.287 60.829 62.100 0.027 0.000 1.083 217 T CB -0.035 68.844 68.868 0.018 0.000 0.984 217 T HN 0.188 nan 8.240 nan 0.000 0.542 218 P HA -0.035 nan 4.420 nan 0.000 0.219 218 P C 1.199 178.655 177.300 0.260 0.000 1.146 218 P CA 0.874 64.194 63.100 0.365 0.000 0.808 218 P CB 0.053 31.872 31.700 0.198 0.000 0.779 219 E N -0.616 119.673 120.200 0.149 0.000 2.072 219 E HA -0.160 4.157 4.350 -0.055 0.000 0.191 219 E C 1.744 178.413 176.600 0.115 0.000 0.985 219 E CA 1.261 57.732 56.400 0.118 0.000 0.801 219 E CB -0.863 28.879 29.700 0.071 0.000 0.750 219 E HN 0.382 nan 8.360 nan 0.000 0.452 220 N N -0.052 118.696 118.700 0.080 0.000 2.120 220 N HA -0.121 4.586 4.740 -0.055 0.000 0.188 220 N C 1.692 177.296 175.510 0.158 0.000 1.024 220 N CA 0.999 54.097 53.050 0.080 0.000 0.852 220 N CB -0.061 38.443 38.487 0.029 0.000 1.003 220 N HN 0.106 nan 8.380 nan 0.000 0.424 221 I N 0.701 121.331 120.570 0.100 0.000 2.333 221 I HA -0.167 3.970 4.170 -0.055 0.000 0.246 221 I C 1.407 177.640 176.117 0.194 0.000 1.106 221 I CA 0.856 62.192 61.300 0.059 0.000 1.411 221 I CB -0.204 37.626 38.000 -0.284 0.000 1.082 221 I HN 0.049 nan 8.210 nan 0.000 0.420 222 D N 0.806 121.351 120.400 0.240 0.000 2.123 222 D HA -0.208 4.399 4.640 -0.055 0.000 0.196 222 D C 2.180 178.607 176.300 0.212 0.000 0.992 222 D CA 1.121 55.258 54.000 0.229 0.000 0.833 222 D CB -0.262 40.666 40.800 0.213 0.000 0.954 222 D HN 0.220 nan 8.370 nan 0.000 0.455 223 R N -0.553 120.082 120.500 0.224 0.000 2.081 223 R HA -0.146 4.161 4.340 -0.055 0.000 0.235 223 R C 2.233 178.752 176.300 0.366 0.000 1.131 223 R CA 0.909 57.164 56.100 0.258 0.000 0.960 223 R CB -0.447 29.971 30.300 0.198 0.000 0.856 223 R HN 0.148 nan 8.270 nan 0.000 0.436 224 F N 1.119 121.221 119.950 0.253 0.000 2.146 224 F HA -0.079 4.416 4.527 -0.054 0.000 0.298 224 F C 1.717 177.694 175.800 0.295 0.000 1.096 224 F CA 1.315 59.508 58.000 0.322 0.000 1.275 224 F CB -0.241 38.960 39.000 0.335 0.000 1.008 224 F HN -0.016 nan 8.300 nan 0.000 0.480 225 L N -0.223 121.037 121.223 0.062 0.000 2.083 225 L HA -0.175 4.132 4.340 -0.055 0.000 0.209 225 L C 2.760 179.605 176.870 -0.042 0.000 1.083 225 L CA 1.076 55.873 54.840 -0.072 0.000 0.752 225 L CB -1.157 40.920 42.059 0.030 0.000 0.899 225 L HN 0.253 nan 8.230 nan 0.000 0.433 226 A N 0.025 122.875 122.820 0.049 0.000 1.877 226 A HA -0.272 4.015 4.320 -0.055 0.000 0.216 226 A C 2.188 179.762 177.584 -0.016 0.000 1.186 226 A CA 1.518 53.584 52.037 0.048 0.000 0.620 226 A CB -0.845 18.223 19.000 0.113 0.000 0.822 226 A HN 0.431 nan 8.150 nan 0.000 0.443 227 F N -0.981 118.844 119.950 -0.208 0.000 2.134 227 F HA -0.227 4.267 4.527 -0.055 0.000 0.299 227 F C 2.142 177.653 175.800 -0.482 0.000 1.097 227 F CA 2.086 59.817 58.000 -0.449 0.000 1.264 227 F CB -0.395 38.136 39.000 -0.783 0.000 1.001 227 F HN 0.362 nan 8.300 nan 0.000 0.479 228 Y N 1.409 121.302 120.300 -0.678 0.000 2.224 228 Y HA -0.174 4.343 4.550 -0.054 0.000 0.289 228 Y C 2.447 178.043 175.900 -0.507 0.000 1.146 228 Y CA 1.803 59.460 58.100 -0.738 0.000 1.182 228 Y CB -0.417 37.610 38.460 -0.721 0.000 0.983 228 Y HN -0.021 nan 8.280 nan 0.000 0.524 229 R N -0.822 119.501 120.500 -0.295 0.000 2.189 229 R HA -0.094 4.214 4.340 -0.055 0.000 0.223 229 R C 2.142 178.260 176.300 -0.303 0.000 1.092 229 R CA 1.524 57.477 56.100 -0.246 0.000 0.989 229 R CB -0.454 29.794 30.300 -0.086 0.000 0.876 229 R HN 0.493 nan 8.270 nan 0.000 0.457 230 T N -1.603 112.733 114.554 -0.364 0.000 3.081 230 T HA 0.137 4.454 4.350 -0.055 0.000 0.255 230 T C 0.864 175.334 174.700 -0.383 0.000 1.113 230 T CA -0.026 61.888 62.100 -0.310 0.000 1.082 230 T CB -0.018 68.697 68.868 -0.255 0.000 0.939 230 T HN -0.040 nan 8.240 nan 0.000 0.506 231 L N 3.130 124.007 121.223 -0.577 0.000 2.439 231 L HA 0.360 4.667 4.340 -0.055 0.000 0.269 231 L C -1.526 175.149 176.870 -0.325 0.000 1.179 231 L CA -1.974 52.543 54.840 -0.538 0.000 0.828 231 L CB 0.062 41.663 42.059 -0.762 0.000 1.106 231 L HN 0.176 nan 8.230 nan 0.000 0.467 232 P HA 0.013 nan 4.420 nan 0.000 0.276 232 P C -0.111 177.124 177.300 -0.107 0.000 1.252 232 P CA -0.566 62.468 63.100 -0.109 0.000 0.802 232 P CB 0.844 32.523 31.700 -0.034 0.000 1.035 233 Q N 0.871 120.629 119.800 -0.070 0.000 2.181 233 Q HA -0.203 4.104 4.340 -0.055 0.000 0.205 233 Q C 0.755 176.769 176.000 0.024 0.000 0.980 233 Q CA 2.019 57.795 55.803 -0.044 0.000 0.862 233 Q CB -0.104 28.623 28.738 -0.019 0.000 0.905 233 Q HN 0.498 nan 8.270 nan 0.000 0.429 234 D N -0.696 119.734 120.400 0.050 0.000 2.342 234 D HA 0.145 4.752 4.640 -0.055 0.000 0.221 234 D C -0.089 176.294 176.300 0.138 0.000 1.101 234 D CA 0.173 54.239 54.000 0.110 0.000 0.837 234 D CB -0.129 40.719 40.800 0.080 0.000 0.938 234 D HN 0.263 nan 8.370 nan 0.000 0.508 235 A N 0.491 123.378 122.820 0.111 0.000 2.445 235 A HA 0.290 4.577 4.320 -0.055 0.000 0.242 235 A C -0.443 177.285 177.584 0.239 0.000 1.075 235 A CA -0.434 51.719 52.037 0.192 0.000 0.777 235 A CB 0.237 19.300 19.000 0.105 0.000 1.013 235 A HN 0.450 nan 8.150 nan 0.000 0.493 236 W N 3.812 125.216 121.300 0.174 0.000 2.532 236 W HA 0.530 5.157 4.660 -0.055 0.000 0.321 236 W C -2.286 174.354 176.519 0.201 0.000 1.037 236 W CA -1.106 56.341 57.345 0.171 0.000 1.220 236 W CB 1.468 30.997 29.460 0.116 0.000 1.361 236 W HN 0.385 nan 8.180 nan 0.000 0.468 237 L N 6.430 127.647 121.223 -0.009 0.000 2.272 237 L HA 0.235 4.543 4.340 -0.055 0.000 0.289 237 L C 0.225 177.122 176.870 0.044 0.000 1.032 237 L CA -0.743 54.083 54.840 -0.024 0.000 0.810 237 L CB 0.908 42.751 42.059 -0.361 0.000 1.205 237 L HN 0.356 nan 8.230 nan 0.000 0.422 238 H N 4.716 123.878 119.070 0.152 0.000 2.623 238 H HA 0.334 4.857 4.556 -0.054 0.000 0.299 238 H C -1.145 174.284 175.328 0.167 0.000 1.052 238 H CA -0.481 55.736 56.048 0.281 0.000 1.231 238 H CB 0.563 30.560 29.762 0.391 0.000 1.389 238 H HN 0.313 nan 8.280 nan 0.000 0.469 239 F N 3.863 123.762 119.950 -0.085 0.000 2.375 239 F HA 0.236 4.731 4.527 -0.053 0.000 0.333 239 F C 0.648 176.434 175.800 -0.023 0.000 1.104 239 F CA -0.262 57.706 58.000 -0.053 0.000 1.149 239 F CB 0.867 39.814 39.000 -0.089 0.000 1.190 239 F HN 0.675 nan 8.300 nan 0.000 0.533 240 H N -0.257 118.931 119.070 0.196 0.000 3.046 240 H HA 0.678 5.201 4.556 -0.055 0.000 0.363 240 H C -0.939 174.432 175.328 0.070 0.000 1.203 240 H CA -1.521 54.635 56.048 0.180 0.000 1.169 240 H CB 0.969 30.966 29.762 0.391 0.000 1.851 240 H HN 0.819 nan 8.280 nan 0.000 0.546 241 C N 1.589 120.917 119.300 0.047 0.000 3.363 241 C HA 0.644 5.071 4.460 -0.055 0.000 0.364 241 C C 1.404 176.382 174.990 -0.019 0.000 2.827 241 C CA 0.150 59.129 59.018 -0.066 0.000 1.656 241 C CB 1.306 29.016 27.740 -0.050 0.000 3.126 241 C HN 1.067 nan 8.230 nan 0.000 0.506 242 E N 1.595 121.760 120.200 -0.059 0.000 2.038 242 E HA 0.474 4.792 4.350 -0.055 0.000 0.190 242 E C 0.408 177.000 176.600 -0.013 0.000 0.967 242 E CA 1.285 57.649 56.400 -0.059 0.000 0.816 242 E CB -0.093 29.569 29.700 -0.063 0.000 0.784 242 E HN 1.160 nan 8.360 nan 0.000 0.456 243 A N -0.654 122.170 122.820 0.007 0.000 2.455 243 A HA 0.719 5.006 4.320 -0.055 0.000 0.300 243 A C 0.189 177.806 177.584 0.056 0.000 1.040 243 A CA -0.305 51.754 52.037 0.038 0.000 0.697 243 A CB 1.157 20.177 19.000 0.033 0.000 1.265 243 A HN 0.765 nan 8.150 nan 0.000 0.407 244 G N -0.615 108.235 108.800 0.082 0.000 2.512 244 G HA2 0.243 4.170 3.960 -0.055 0.000 0.210 244 G HA3 0.243 4.170 3.960 -0.055 0.000 0.210 244 G C 0.333 175.297 174.900 0.107 0.000 1.295 244 G CA 0.213 45.373 45.100 0.101 0.000 0.934 244 G HN 2.168 nan 8.290 nan 0.000 0.554 245 V N -2.378 117.606 119.914 0.118 0.000 3.276 245 V HA 0.666 4.753 4.120 -0.055 0.000 0.319 245 V C 1.924 178.064 176.094 0.077 0.000 1.476 245 V CA 1.261 63.636 62.300 0.126 0.000 1.097 245 V CB -0.089 31.854 31.823 0.199 0.000 0.988 245 V HN 2.086 nan 8.190 nan 0.000 0.473 246 G N 2.043 110.838 108.800 -0.009 0.000 2.604 246 G HA2 -0.216 3.711 3.960 -0.055 0.000 0.216 246 G HA3 -0.216 3.711 3.960 -0.055 0.000 0.216 246 G C 1.560 176.461 174.900 0.002 0.000 1.265 246 G CA 1.332 46.381 45.100 -0.085 0.000 0.804 246 G HN 0.487 nan 8.290 nan 0.000 0.579 247 R N 0.125 120.606 120.500 -0.032 0.000 2.075 247 R HA -0.023 4.284 4.340 -0.055 0.000 0.232 247 R C 3.080 179.377 176.300 -0.005 0.000 1.126 247 R CA 1.780 57.862 56.100 -0.030 0.000 0.963 247 R CB -0.738 29.532 30.300 -0.049 0.000 0.858 247 R HN 0.563 nan 8.270 nan 0.000 0.435 248 T N -1.518 113.028 114.554 -0.013 0.000 2.684 248 T HA -0.149 4.168 4.350 -0.055 0.000 0.267 248 T C 1.966 176.598 174.700 -0.113 0.000 1.036 248 T CA 1.922 63.990 62.100 -0.054 0.000 1.148 248 T CB -0.696 68.192 68.868 0.034 0.000 0.863 248 T HN 0.113 nan 8.240 nan 0.000 0.436 249 T N 2.132 116.698 114.554 0.021 0.000 2.788 249 T HA 0.111 4.429 4.350 -0.055 0.000 0.268 249 T C 2.485 177.165 174.700 -0.032 0.000 1.044 249 T CA 1.163 63.312 62.100 0.082 0.000 1.139 249 T CB -0.824 68.223 68.868 0.297 0.000 0.867 249 T HN 0.615 nan 8.240 nan 0.000 0.454 250 A N 0.842 123.578 122.820 -0.140 0.000 1.908 250 A HA 0.074 4.361 4.320 -0.055 0.000 0.218 250 A C 0.940 178.039 177.584 -0.808 0.000 1.181 250 A CA 1.028 52.699 52.037 -0.610 0.000 0.627 250 A CB -0.714 17.820 19.000 -0.777 0.000 0.818 250 A HN 0.407 nan 8.150 nan 0.000 0.445 259 K N 0.551 120.977 120.400 0.043 0.000 2.186 259 K HA 0.122 4.409 4.320 -0.055 0.000 0.202 259 K C -0.059 176.574 176.600 0.056 0.000 1.052 259 K CA 1.137 57.487 56.287 0.105 0.000 0.965 259 K CB 0.202 32.783 32.500 0.135 0.000 0.746 259 K HN 0.324 nan 8.250 nan 0.000 0.457 260 N N 1.110 119.836 118.700 0.044 0.000 2.818 260 N HA 0.113 4.821 4.740 -0.055 0.000 0.301 260 N C -2.286 173.248 175.510 0.041 0.000 1.821 260 N CA -1.061 52.011 53.050 0.036 0.000 0.930 260 N CB 1.523 40.032 38.487 0.038 0.000 1.263 260 N HN 0.081 nan 8.380 nan 0.000 0.487 261 P HA -0.142 nan 4.420 nan 0.000 0.228 261 P C 0.715 178.021 177.300 0.009 0.000 1.151 261 P CA 1.058 64.150 63.100 -0.012 0.000 0.770 261 P CB 0.308 31.970 31.700 -0.063 0.000 0.786 262 S N -1.807 113.908 115.700 0.025 0.000 2.548 262 S HA 0.101 4.538 4.470 -0.055 0.000 0.215 262 S C 0.816 175.456 174.600 0.067 0.000 0.976 262 S CA -0.365 57.856 58.200 0.036 0.000 0.908 262 S CB -0.748 62.462 63.200 0.018 0.000 0.781 262 S HN -0.122 nan 8.310 nan 0.000 0.519 263 V N 3.881 123.845 119.914 0.084 0.000 2.614 263 V HA 0.377 4.464 4.120 -0.055 0.000 0.291 263 V C 0.900 177.076 176.094 0.137 0.000 1.049 263 V CA -0.380 61.976 62.300 0.093 0.000 1.038 263 V CB 1.068 32.942 31.823 0.085 0.000 0.980 263 V HN 0.640 nan 8.190 nan 0.000 0.481 264 S N 4.938 120.699 115.700 0.103 0.000 2.593 264 S HA 0.231 4.668 4.470 -0.055 0.000 0.269 264 S C 1.152 175.748 174.600 -0.008 0.000 1.334 264 S CA -0.456 57.786 58.200 0.070 0.000 1.015 264 S CB 0.700 63.923 63.200 0.038 0.000 0.912 264 S HN 0.683 nan 8.310 nan 0.000 0.541 265 L N 1.120 122.194 121.223 -0.248 0.000 2.013 265 L HA -0.174 4.133 4.340 -0.055 0.000 0.212 265 L C 2.768 179.577 176.870 -0.102 0.000 1.073 265 L CA 2.146 56.755 54.840 -0.384 0.000 0.753 265 L CB -0.573 41.053 42.059 -0.723 0.000 0.890 265 L HN 0.998 nan 8.230 nan 0.000 0.432 266 K N -0.332 120.038 120.400 -0.050 0.000 2.063 266 K HA -0.243 4.044 4.320 -0.055 0.000 0.208 266 K C 1.677 178.388 176.600 0.185 0.000 1.048 266 K CA 2.049 58.375 56.287 0.065 0.000 0.928 266 K CB -0.063 32.399 32.500 -0.062 0.000 0.713 266 K HN 0.393 nan 8.250 nan 0.000 0.442 267 D N 0.684 121.172 120.400 0.146 0.000 2.117 267 D HA -0.146 4.461 4.640 -0.055 0.000 0.198 267 D C 1.983 178.402 176.300 0.198 0.000 0.982 267 D CA 0.882 55.005 54.000 0.204 0.000 0.828 267 D CB -0.037 40.849 40.800 0.143 0.000 0.967 267 D HN 0.206 nan 8.370 nan 0.000 0.464 268 I N 1.039 121.692 120.570 0.139 0.000 2.142 268 I HA -0.223 3.914 4.170 -0.055 0.000 0.240 268 I C 2.606 178.803 176.117 0.133 0.000 1.078 268 I CA 0.852 62.223 61.300 0.119 0.000 1.343 268 I CB -1.000 37.057 38.000 0.095 0.000 1.046 268 I HN 0.054 nan 8.210 nan 0.000 0.405 269 L N -0.932 120.368 121.223 0.129 0.000 2.017 269 L HA -0.252 4.055 4.340 -0.055 0.000 0.208 269 L C 2.727 179.737 176.870 0.233 0.000 1.073 269 L CA 1.575 56.465 54.840 0.083 0.000 0.745 269 L CB -0.912 41.108 42.059 -0.065 0.000 0.894 269 L HN 0.127 nan 8.230 nan 0.000 0.432 270 Y N 0.714 121.154 120.300 0.233 0.000 2.145 270 Y HA -0.256 4.261 4.550 -0.055 0.000 0.286 270 Y C 2.956 178.965 175.900 0.181 0.000 1.145 270 Y CA 1.760 60.016 58.100 0.261 0.000 1.148 270 Y CB -0.157 38.464 38.460 0.269 0.000 0.981 270 Y HN 0.172 nan 8.280 nan 0.000 0.507 271 R N -0.250 120.428 120.500 0.296 0.000 2.092 271 R HA -0.143 4.165 4.340 -0.055 0.000 0.231 271 R C 1.691 178.059 176.300 0.113 0.000 1.119 271 R CA 1.326 57.529 56.100 0.172 0.000 0.970 271 R CB -0.538 29.840 30.300 0.129 0.000 0.864 271 R HN 0.276 nan 8.270 nan 0.000 0.440 272 Q N 0.526 120.396 119.800 0.116 0.000 2.119 272 Q HA -0.155 4.152 4.340 -0.055 0.000 0.201 272 Q C 2.062 178.112 176.000 0.084 0.000 0.972 272 Q CA 1.555 57.409 55.803 0.085 0.000 0.847 272 Q CB -0.503 28.285 28.738 0.082 0.000 0.903 272 Q HN 0.660 nan 8.270 nan 0.000 0.433 273 H N 0.893 119.966 119.070 0.004 0.000 2.357 273 H HA -0.028 4.497 4.556 -0.052 0.000 0.301 273 H C 1.006 176.319 175.328 -0.025 0.000 1.082 273 H CA 1.092 57.102 56.048 -0.064 0.000 1.342 273 H CB 0.467 30.131 29.762 -0.163 0.000 1.389 273 H HN 0.287 nan 8.280 nan 0.000 0.511 274 E N 0.697 120.785 120.200 -0.187 0.000 2.472 274 E HA -0.072 4.245 4.350 -0.055 0.000 0.200 274 E C 1.891 178.418 176.600 -0.122 0.000 1.046 274 E CA 0.736 57.014 56.400 -0.204 0.000 0.871 274 E CB 0.039 29.725 29.700 -0.024 0.000 0.806 274 E HN 0.705 nan 8.360 nan 0.000 0.533 275 I N -4.630 115.897 120.570 -0.071 0.000 3.883 275 I HA 0.381 4.518 4.170 -0.055 0.000 0.326 275 I C 1.139 177.234 176.117 -0.036 0.000 1.283 275 I CA 0.308 61.589 61.300 -0.032 0.000 1.161 275 I CB 0.600 38.603 38.000 0.005 0.000 1.012 275 I HN 0.026 nan 8.210 nan 0.000 0.421 276 G N 0.772 109.526 108.800 -0.076 0.000 2.183 276 G HA2 -0.089 3.838 3.960 -0.055 0.000 0.168 276 G HA3 -0.089 3.838 3.960 -0.055 0.000 0.168 276 G C 0.322 175.248 174.900 0.042 0.000 1.008 276 G CA -0.402 44.682 45.100 -0.026 0.000 0.677 276 G HN 0.752 nan 8.290 nan 0.000 0.498 277 G N -0.771 108.062 108.800 0.055 0.000 2.642 277 G HA2 0.658 4.585 3.960 -0.055 0.000 0.291 277 G HA3 0.658 4.585 3.960 -0.055 0.000 0.291 277 G C -0.245 174.797 174.900 0.237 0.000 1.345 277 G CA -0.957 44.231 45.100 0.147 0.000 1.043 277 G HN 0.459 nan 8.290 nan 0.000 0.528 278 F N -0.759 119.211 119.950 0.033 0.000 2.406 278 F HA 0.455 4.949 4.527 -0.055 0.000 0.327 278 F C -0.233 175.318 175.800 -0.415 0.000 1.153 278 F CA -0.507 57.390 58.000 -0.172 0.000 1.218 278 F CB 0.929 39.735 39.000 -0.323 0.000 1.215 278 F HN 0.359 nan 8.300 nan 0.000 0.570 279 Y N 4.472 123.639 120.300 -1.888 0.000 2.385 279 Y HA 0.238 4.754 4.550 -0.056 0.000 0.341 279 Y C -0.780 174.478 175.900 -1.071 0.000 0.965 279 Y CA -0.644 56.511 58.100 -1.575 0.000 1.180 279 Y CB 0.332 37.300 38.460 -2.487 0.000 1.139 279 Y HN 0.640 nan 8.280 nan 0.000 0.502 280 Y N 4.448 124.237 120.300 -0.853 0.000 2.537 280 Y HA 0.290 4.809 4.550 -0.052 0.000 0.303 280 Y C 1.207 176.788 175.900 -0.531 0.000 1.176 280 Y CA -0.098 57.756 58.100 -0.410 0.000 1.273 280 Y CB 0.251 38.644 38.460 -0.111 0.000 1.110 280 Y HN 0.745 nan 8.280 nan 0.000 0.518 281 G N -0.230 107.945 108.800 -1.042 0.000 2.557 281 G HA2 0.276 4.204 3.960 -0.055 0.000 0.302 281 G HA3 0.276 4.204 3.960 -0.055 0.000 0.302 281 G C -0.664 174.275 174.900 0.065 0.000 1.311 281 G CA -0.717 44.126 45.100 -0.427 0.000 1.030 281 G HN 0.155 nan 8.290 nan 0.000 0.509 282 E N -0.778 119.540 120.200 0.196 0.000 2.415 282 E HA 0.399 4.716 4.350 -0.055 0.000 0.262 282 E C -0.775 176.090 176.600 0.441 0.000 1.038 282 E CA 0.619 57.166 56.400 0.246 0.000 0.921 282 E CB 0.721 30.500 29.700 0.132 0.000 0.950 282 E HN 0.410 nan 8.360 nan 0.000 0.438 283 F N -0.476 119.556 119.950 0.136 0.000 2.744 283 F HA 0.369 4.860 4.527 -0.060 0.000 0.311 283 F C -2.937 172.898 175.800 0.059 0.000 1.144 283 F CA -2.257 55.819 58.000 0.127 0.000 0.938 283 F CB 0.784 39.923 39.000 0.230 0.000 1.292 283 F HN 0.139 nan 8.300 nan 0.000 0.444 284 P HA 0.212 nan 4.420 nan 0.000 0.274 284 P C -0.446 176.688 177.300 -0.277 0.000 1.291 284 P CA 0.028 63.016 63.100 -0.186 0.000 0.815 284 P CB 0.619 32.234 31.700 -0.141 0.000 0.897 285 I N 3.452 123.751 120.570 -0.452 0.000 2.517 285 I HA 0.166 4.303 4.170 -0.055 0.000 0.285 285 I C 0.847 176.877 176.117 -0.145 0.000 1.106 285 I CA -0.011 61.063 61.300 -0.378 0.000 1.402 285 I CB -0.012 37.792 38.000 -0.327 0.000 1.399 285 I HN 0.302 nan 8.210 nan 0.000 0.535 286 K N 4.458 124.814 120.400 -0.075 0.000 2.463 286 K HA 0.551 4.839 4.320 -0.055 0.000 0.255 286 K C -0.853 175.731 176.600 -0.027 0.000 0.942 286 K CA -0.339 55.925 56.287 -0.038 0.000 0.814 286 K CB 1.472 33.963 32.500 -0.016 0.000 1.122 286 K HN 0.633 nan 8.250 nan 0.000 0.425 287 T N 3.236 117.782 114.554 -0.015 0.000 2.908 287 T HA 0.461 4.778 4.350 -0.055 0.000 0.290 287 T C -0.866 173.833 174.700 -0.002 0.000 1.034 287 T CA -0.814 61.284 62.100 -0.003 0.000 1.010 287 T CB 1.059 69.929 68.868 0.002 0.000 1.068 287 T HN 0.420 nan 8.240 nan 0.000 0.481 288 K N 2.056 122.457 120.400 0.002 0.000 2.202 288 K HA 0.123 4.411 4.320 -0.055 0.000 0.264 288 K C 1.265 177.875 176.600 0.016 0.000 1.010 288 K CA -0.610 55.684 56.287 0.011 0.000 0.940 288 K CB 0.666 33.178 32.500 0.021 0.000 0.983 288 K HN 0.722 nan 8.250 nan 0.000 0.475 289 D N 2.543 122.957 120.400 0.024 0.000 2.154 289 D HA -0.256 4.351 4.640 -0.055 0.000 0.190 289 D C 0.765 177.098 176.300 0.055 0.000 1.003 289 D CA 1.725 55.745 54.000 0.033 0.000 0.849 289 D CB 0.018 40.835 40.800 0.028 0.000 0.942 289 D HN 0.275 nan 8.370 nan 0.000 0.446 290 K N 0.196 120.636 120.400 0.065 0.000 2.504 290 K HA -0.003 4.284 4.320 -0.055 0.000 0.195 290 K C 0.645 177.343 176.600 0.164 0.000 1.036 290 K CA 0.475 56.828 56.287 0.110 0.000 0.984 290 K CB 0.076 32.634 32.500 0.097 0.000 0.788 290 K HN 0.349 nan 8.250 nan 0.000 0.488 291 D N -0.361 120.071 120.400 0.053 0.000 2.402 291 D HA 0.014 4.621 4.640 -0.055 0.000 0.216 291 D C 1.164 177.315 176.300 -0.249 0.000 1.128 291 D CA 0.152 54.072 54.000 -0.135 0.000 0.833 291 D CB 0.445 41.159 40.800 -0.142 0.000 0.971 291 D HN 0.050 nan 8.370 nan 0.000 0.503 292 S N 0.378 116.057 115.700 -0.035 0.000 2.440 292 S HA -0.147 4.290 4.470 -0.055 0.000 0.238 292 S C 1.955 176.568 174.600 0.021 0.000 1.010 292 S CA 0.195 58.390 58.200 -0.007 0.000 0.972 292 S CB -0.863 62.366 63.200 0.048 0.000 0.774 292 S HN 0.563 nan 8.310 nan 0.000 0.501 293 W N 2.163 123.496 121.300 0.055 0.000 2.421 293 W HA 0.059 4.691 4.660 -0.047 0.000 0.270 293 W C 1.087 177.690 176.519 0.140 0.000 1.233 293 W CA 0.703 58.096 57.345 0.079 0.000 1.226 293 W CB -0.678 28.826 29.460 0.074 0.000 1.121 293 W HN 0.315 nan 8.180 nan 0.000 0.579 294 K N 0.673 120.733 120.400 -0.567 0.000 2.288 294 K HA -0.057 4.230 4.320 -0.055 0.000 0.201 294 K C 2.127 178.683 176.600 -0.074 0.000 1.048 294 K CA 1.714 57.701 56.287 -0.500 0.000 0.956 294 K CB -0.316 31.738 32.500 -0.743 0.000 0.746 294 K HN -0.026 nan 8.250 nan 0.000 0.461 295 T N 2.417 116.994 114.554 0.038 0.000 2.597 295 T HA -0.250 4.067 4.350 -0.055 0.000 0.267 295 T C 1.805 176.564 174.700 0.098 0.000 1.053 295 T CA 2.098 64.275 62.100 0.129 0.000 1.165 295 T CB -0.238 68.661 68.868 0.053 0.000 0.863 295 T HN 0.434 nan 8.240 nan 0.000 0.427 296 K N 0.507 120.892 120.400 -0.025 0.000 2.147 296 K HA -0.140 4.147 4.320 -0.055 0.000 0.205 296 K C 1.910 178.527 176.600 0.029 0.000 1.049 296 K CA 1.564 57.823 56.287 -0.047 0.000 0.936 296 K CB -0.644 31.719 32.500 -0.228 0.000 0.722 296 K HN 0.455 nan 8.250 nan 0.000 0.446 297 Y N 0.131 120.542 120.300 0.185 0.000 2.242 297 Y HA -0.169 4.348 4.550 -0.055 0.000 0.291 297 Y C 2.070 178.026 175.900 0.095 0.000 1.137 297 Y CA 1.007 59.194 58.100 0.145 0.000 1.181 297 Y CB -0.257 38.251 38.460 0.080 0.000 0.989 297 Y HN -0.034 nan 8.280 nan 0.000 0.527 298 Y N -0.211 120.251 120.300 0.270 0.000 2.200 298 Y HA -0.167 4.355 4.550 -0.047 0.000 0.290 298 Y C 2.409 178.425 175.900 0.193 0.000 1.137 298 Y CA 0.970 59.218 58.100 0.247 0.000 1.163 298 Y CB -0.485 38.098 38.460 0.205 0.000 0.988 298 Y HN -0.047 nan 8.280 nan 0.000 0.518 299 R N 0.018 120.685 120.500 0.277 0.000 2.081 299 R HA -0.199 4.108 4.340 -0.055 0.000 0.235 299 R C 2.205 178.579 176.300 0.124 0.000 1.131 299 R CA 1.591 57.786 56.100 0.158 0.000 0.960 299 R CB -0.339 30.029 30.300 0.113 0.000 0.856 299 R HN 0.443 nan 8.270 nan 0.000 0.436 300 E N 1.224 121.502 120.200 0.131 0.000 2.110 300 E HA -0.198 4.119 4.350 -0.055 0.000 0.193 300 E C 1.511 178.076 176.600 -0.059 0.000 0.988 300 E CA 1.242 57.626 56.400 -0.026 0.000 0.804 300 E CB 0.194 29.841 29.700 -0.088 0.000 0.745 300 E HN 0.232 nan 8.360 nan 0.000 0.458 301 K N 0.099 120.576 120.400 0.128 0.000 2.155 301 K HA -0.072 4.215 4.320 -0.055 0.000 0.203 301 K C 2.190 178.827 176.600 0.060 0.000 1.052 301 K CA 1.019 57.397 56.287 0.152 0.000 0.948 301 K CB -0.029 32.803 32.500 0.554 0.000 0.728 301 K HN 0.241 nan 8.250 nan 0.000 0.448 302 I N 1.066 121.727 120.570 0.151 0.000 2.179 302 I HA -0.194 3.943 4.170 -0.055 0.000 0.242 302 I C 1.359 177.458 176.117 -0.030 0.000 1.088 302 I CA 0.683 62.047 61.300 0.107 0.000 1.357 302 I CB -0.199 37.877 38.000 0.127 0.000 1.051 302 I HN -0.126 nan 8.210 nan 0.000 0.409 306 E N 1.275 121.477 120.200 0.003 0.000 2.107 306 E HA -0.160 4.157 4.350 -0.055 0.000 0.191 306 E C 1.646 178.382 176.600 0.226 0.000 0.982 306 E CA 0.950 57.414 56.400 0.107 0.000 0.809 306 E CB 0.154 29.892 29.700 0.064 0.000 0.756 306 E HN 0.386 nan 8.360 nan 0.000 0.459 307 Q N 0.104 120.042 119.800 0.230 0.000 2.124 307 Q HA -0.159 4.148 4.340 -0.055 0.000 0.202 307 Q C 1.974 178.301 176.000 0.545 0.000 0.977 307 Q CA 1.081 57.142 55.803 0.431 0.000 0.850 307 Q CB -0.342 28.674 28.738 0.464 0.000 0.901 307 Q HN 0.287 nan 8.270 nan 0.000 0.429 308 F N 0.015 120.126 119.950 0.268 0.000 2.186 308 F HA -0.228 4.265 4.527 -0.055 0.000 0.299 308 F C 2.205 178.056 175.800 0.086 0.000 1.090 308 F CA 1.083 59.114 58.000 0.052 0.000 1.307 308 F CB -0.381 38.470 39.000 -0.249 0.000 1.019 308 F HN 0.104 nan 8.300 nan 0.000 0.489 309 Y N 0.946 121.272 120.300 0.043 0.000 2.274 309 Y HA -0.154 4.364 4.550 -0.053 0.000 0.290 309 Y C 2.348 178.185 175.900 -0.106 0.000 1.145 309 Y CA 1.626 59.699 58.100 -0.044 0.000 1.203 309 Y CB -0.298 38.177 38.460 0.025 0.000 0.984 309 Y HN -0.047 nan 8.280 nan 0.000 0.533 310 R N -1.426 119.085 120.500 0.019 0.000 2.090 310 R HA -0.163 4.144 4.340 -0.055 0.000 0.228 310 R C 2.029 178.099 176.300 -0.383 0.000 1.110 310 R CA 1.379 57.445 56.100 -0.057 0.000 0.973 310 R CB -0.802 29.644 30.300 0.244 0.000 0.869 310 R HN 0.448 nan 8.270 nan 0.000 0.440 311 Y N 1.680 121.515 120.300 -0.775 0.000 2.128 311 Y HA -0.266 4.251 4.550 -0.055 0.000 0.284 311 Y C 2.054 177.488 175.900 -0.777 0.000 1.154 311 Y CA 1.415 58.751 58.100 -1.273 0.000 1.149 311 Y CB -0.438 37.432 38.460 -0.984 0.000 0.976 311 Y HN -0.250 nan 8.280 nan 0.000 0.505 312 V N 0.784 120.224 119.914 -0.791 0.000 2.233 312 V HA -0.349 3.738 4.120 -0.055 0.000 0.247 312 V C 2.476 178.213 176.094 -0.596 0.000 1.050 312 V CA 2.295 64.217 62.300 -0.629 0.000 1.010 312 V CB -0.830 30.696 31.823 -0.494 0.000 0.637 312 V HN 0.416 nan 8.190 nan 0.000 0.444 313 Q N -0.046 119.394 119.800 -0.600 0.000 2.135 313 Q HA -0.240 4.067 4.340 -0.055 0.000 0.204 313 Q C 2.121 177.888 176.000 -0.387 0.000 0.981 313 Q CA 1.796 57.317 55.803 -0.471 0.000 0.856 313 Q CB -0.388 28.076 28.738 -0.457 0.000 0.902 313 Q HN 0.736 nan 8.270 nan 0.000 0.425 314 E N -0.184 119.766 120.200 -0.417 0.000 2.299 314 E HA -0.044 4.273 4.350 -0.055 0.000 0.193 314 E C 0.775 177.124 176.600 -0.418 0.000 0.998 314 E CA 0.458 56.664 56.400 -0.323 0.000 0.851 314 E CB 0.120 29.711 29.700 -0.182 0.000 0.795 314 E HN 0.383 nan 8.360 nan 0.000 0.492 315 N N -0.014 118.280 118.700 -0.676 0.000 2.171 315 N HA 0.013 4.720 4.740 -0.055 0.000 0.212 315 N C 1.308 176.211 175.510 -1.012 0.000 1.184 315 N CA -0.096 52.498 53.050 -0.760 0.000 0.888 315 N CB 0.418 38.336 38.487 -0.948 0.000 1.038 315 N HN 0.072 nan 8.380 nan 0.000 0.517 316 R N 0.594 120.535 120.500 -0.933 0.000 2.115 316 R HA 0.221 4.529 4.340 -0.055 0.000 0.226 316 R C 1.779 177.760 176.300 -0.531 0.000 1.100 316 R CA 1.161 56.697 56.100 -0.939 0.000 0.980 316 R CB -0.258 29.726 30.300 -0.527 0.000 0.875 316 R HN 0.053 nan 8.270 nan 0.000 0.445 317 A N 2.186 124.781 122.820 -0.376 0.000 1.883 317 A HA -0.170 4.117 4.320 -0.055 0.000 0.217 317 A C 0.770 178.226 177.584 -0.213 0.000 1.186 317 A CA 1.518 53.414 52.037 -0.235 0.000 0.624 317 A CB -0.737 18.157 19.000 -0.178 0.000 0.822 317 A HN 0.737 nan 8.150 nan 0.000 0.444 318 D N -1.580 118.679 120.400 -0.236 0.000 2.447 318 D HA 0.408 5.015 4.640 -0.055 0.000 0.265 318 D C 0.654 176.827 176.300 -0.213 0.000 1.250 318 D CA -0.017 53.883 54.000 -0.167 0.000 1.046 318 D CB 0.155 40.885 40.800 -0.118 0.000 1.095 318 D HN 0.078 nan 8.370 nan 0.000 0.555 319 G N -0.653 108.078 108.800 -0.115 0.000 3.939 319 G HA2 0.253 4.181 3.960 -0.055 0.000 0.268 319 G HA3 0.253 4.181 3.960 -0.055 0.000 0.268 319 G C -0.711 174.211 174.900 0.037 0.000 1.172 319 G CA -0.727 44.332 45.100 -0.068 0.000 1.614 319 G HN 0.489 nan 8.290 nan 0.000 0.639 320 Y N -0.815 119.444 120.300 -0.068 0.000 3.125 320 Y HA -0.268 4.249 4.550 -0.055 0.000 0.200 320 Y C 1.973 177.896 175.900 0.039 0.000 1.373 320 Y CA 0.440 58.517 58.100 -0.038 0.000 1.180 320 Y CB -1.867 36.597 38.460 0.006 0.000 1.381 320 Y HN 0.458 nan 8.280 nan 0.000 0.501 321 Q N -0.305 119.552 119.800 0.094 0.000 2.135 321 Q HA -0.097 4.210 4.340 -0.055 0.000 0.204 321 Q C 1.303 177.391 176.000 0.148 0.000 0.981 321 Q CA 1.873 57.735 55.803 0.098 0.000 0.856 321 Q CB -0.068 28.700 28.738 0.051 0.000 0.902 321 Q HN 0.691 nan 8.270 nan 0.000 0.425 322 T N -0.610 114.061 114.554 0.195 0.000 2.807 322 T HA 0.497 4.814 4.350 -0.055 0.000 0.279 322 T C -2.599 172.328 174.700 0.378 0.000 0.993 322 T CA -2.143 60.108 62.100 0.251 0.000 0.970 322 T CB 2.665 71.684 68.868 0.252 0.000 0.950 322 T HN -0.137 nan 8.240 nan 0.000 0.441 323 P HA -0.005 nan 4.420 nan 0.000 0.272 323 P C 0.909 178.365 177.300 0.260 0.000 1.240 323 P CA -0.740 62.549 63.100 0.315 0.000 0.791 323 P CB 0.867 32.700 31.700 0.222 0.000 0.978 324 W N 2.728 123.914 121.300 -0.189 0.000 2.318 324 W HA -0.241 4.386 4.660 -0.056 0.000 0.313 324 W C 1.807 178.315 176.519 -0.018 0.000 1.221 324 W CA 2.640 59.705 57.345 -0.467 0.000 1.266 324 W CB -1.077 28.145 29.460 -0.396 0.000 1.150 324 W HN 0.475 nan 8.180 nan 0.000 0.496 325 S N 0.597 116.295 115.700 -0.004 0.000 2.383 325 S HA -0.217 4.220 4.470 -0.055 0.000 0.229 325 S C 1.782 176.334 174.600 -0.081 0.000 1.030 325 S CA 1.761 59.895 58.200 -0.110 0.000 1.002 325 S CB -0.992 62.239 63.200 0.052 0.000 0.829 325 S HN 0.147 nan 8.310 nan 0.000 0.467 326 V N 0.016 119.952 119.914 0.037 0.000 2.346 326 V HA -0.036 4.051 4.120 -0.055 0.000 0.244 326 V C 2.133 178.287 176.094 0.099 0.000 1.037 326 V CA 1.556 63.897 62.300 0.068 0.000 1.029 326 V CB -0.963 30.935 31.823 0.125 0.000 0.663 326 V HN 0.728 nan 8.190 nan 0.000 0.454 327 W N 0.109 121.400 121.300 -0.016 0.000 2.338 327 W HA -0.185 4.442 4.660 -0.056 0.000 0.304 327 W C 2.254 178.760 176.519 -0.021 0.000 1.212 327 W CA 1.482 58.856 57.345 0.048 0.000 1.264 327 W CB -0.155 29.381 29.460 0.127 0.000 1.142 327 W HN 0.108 nan 8.180 nan 0.000 0.512 328 L N 1.531 122.678 121.223 -0.127 0.000 2.046 328 L HA -0.193 4.114 4.340 -0.055 0.000 0.208 328 L C 2.083 178.766 176.870 -0.311 0.000 1.077 328 L CA 2.023 56.623 54.840 -0.401 0.000 0.747 328 L CB -1.129 40.468 42.059 -0.769 0.000 0.896 328 L HN 0.087 nan 8.230 nan 0.000 0.432 329 K N -0.892 119.379 120.400 -0.215 0.000 2.209 329 K HA -0.107 4.180 4.320 -0.055 0.000 0.204 329 K C 2.027 178.510 176.600 -0.195 0.000 1.048 329 K CA 1.421 57.609 56.287 -0.164 0.000 0.940 329 K CB 0.117 32.556 32.500 -0.102 0.000 0.729 329 K HN 0.276 nan 8.250 nan 0.000 0.451 330 S N -0.158 115.406 115.700 -0.227 0.000 2.425 330 S HA -0.033 4.404 4.470 -0.055 0.000 0.225 330 S C 0.021 174.201 174.600 -0.700 0.000 1.024 330 S CA 0.709 58.691 58.200 -0.364 0.000 0.951 330 S CB 0.050 63.075 63.200 -0.292 0.000 0.796 330 S HN 0.336 nan 8.310 nan 0.000 0.498 331 H N 0.775 119.463 119.070 -0.635 0.000 2.348 331 H HA 0.364 4.887 4.556 -0.055 0.000 0.232 331 H C -2.812 172.227 175.328 -0.482 0.000 1.419 331 H CA -2.500 53.157 56.048 -0.652 0.000 1.416 331 H CB 0.018 29.083 29.762 -1.162 0.000 1.510 331 H HN 0.183 nan 8.280 nan 0.000 0.507 332 P HA 0.181 nan 4.420 nan 0.000 0.271 332 P C 0.114 177.355 177.300 -0.099 0.000 1.216 332 P CA -0.259 62.746 63.100 -0.159 0.000 0.776 332 P CB 1.097 32.720 31.700 -0.128 0.000 0.881 333 A N 3.295 126.074 122.820 -0.068 0.000 2.287 333 A HA 0.476 4.763 4.320 -0.055 0.000 0.273 333 A C 0.090 177.658 177.584 -0.027 0.000 1.091 333 A CA -0.126 51.893 52.037 -0.031 0.000 0.817 333 A CB 0.024 19.004 19.000 -0.033 0.000 1.069 333 A HN 0.452 nan 8.150 nan 0.000 0.492 334 K N 0.174 120.568 120.400 -0.010 0.000 2.208 334 K HA 0.673 4.960 4.320 -0.055 0.000 0.247 334 K C 0.253 176.859 176.600 0.010 0.000 0.953 334 K CA 0.049 56.337 56.287 0.002 0.000 0.837 334 K CB 1.735 34.238 32.500 0.005 0.000 1.131 334 K HN 0.873 nan 8.250 nan 0.000 0.431 335 A N 2.082 124.921 122.820 0.032 0.000 2.346 335 A HA 0.653 4.940 4.320 -0.055 0.000 0.255 335 A C -0.362 177.243 177.584 0.035 0.000 1.113 335 A CA -0.032 52.036 52.037 0.052 0.000 0.798 335 A CB -0.321 18.732 19.000 0.088 0.000 1.073 335 A HN 0.686 nan 8.150 nan 0.000 0.502 336 L N 0.000 121.248 121.223 0.041 0.000 2.949 336 L HA 0.000 4.307 4.340 -0.055 0.000 0.249 336 L CA 0.000 54.855 54.840 0.026 0.000 0.813 336 L CB 0.000 42.069 42.059 0.017 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502