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 5prc_1_M DATA FIRST_RESID 1 DATA SEQUENCE ADYQTIYTQI QARGPHITVS GEWGDNDRVG KPFYSYWLGK IGDAQIGPIY DATA SEQUENCE LGASGIAAFA FGSTAILIIL FNMAAEVHFD PLQFFRQFFW LGLYPPKAQY DATA SEQUENCE GMGIPPLHDG GWWLMAGLFM TLSLGSWWIR VYSRARALGL GTHIAWNFAA DATA SEQUENCE AIFFVLCIGC IHPTLVGSWS EGVPFGIWPH IDWLTAFSIR YGNFYYCPWH DATA SEQUENCE GFSIGFAYGC GLLFAAHGAT ILAVARFGGD REIEQITDRG TAVERAALFW DATA SEQUENCE RWTIGFNATI ESVHRWGWFF SLMVMVSASV GILLTGTFVD NWYLWCVKHG DATA SEQUENCE AAPDYPAYLP ATPDPASLPG APK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.326 177.584 -0.431 0.000 1.274 1 A CA 0.000 51.843 52.037 -0.323 0.000 0.836 1 A CB 0.000 18.728 19.000 -0.454 0.000 0.831 2 D N 0.295 120.460 120.400 -0.393 0.000 2.454 2 D HA 0.478 5.118 4.640 0.000 0.000 0.225 2 D C -0.045 176.043 176.300 -0.353 0.000 1.081 2 D CA -0.085 53.729 54.000 -0.310 0.000 0.864 2 D CB 0.299 40.980 40.800 -0.198 0.000 1.040 2 D HN 0.395 nan 8.370 nan 0.000 0.517 3 Y N 1.486 121.753 120.300 -0.055 0.000 2.439 3 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 3 Y C 2.335 178.141 175.900 -0.158 0.000 1.130 3 Y CA 0.562 58.638 58.100 -0.040 0.000 1.254 3 Y CB 0.089 38.529 38.460 -0.033 0.000 1.000 3 Y HN 0.387 nan 8.280 nan 0.000 0.554 4 Q N -0.345 119.402 119.800 -0.088 0.000 2.170 4 Q HA -0.149 4.191 4.340 0.000 0.000 0.203 4 Q C 2.299 178.235 176.000 -0.108 0.000 0.976 4 Q CA 1.984 57.696 55.803 -0.151 0.000 0.858 4 Q CB -0.885 27.775 28.738 -0.130 0.000 0.907 4 Q HN 0.642 nan 8.270 nan 0.000 0.433 5 T N -2.233 112.272 114.554 -0.083 0.000 3.023 5 T HA 0.032 4.382 4.350 0.000 0.000 0.266 5 T C 1.939 176.631 174.700 -0.014 0.000 1.093 5 T CA 0.472 62.535 62.100 -0.062 0.000 1.129 5 T CB -0.137 68.683 68.868 -0.079 0.000 0.899 5 T HN 0.129 nan 8.240 nan 0.000 0.491 6 I N -0.137 120.461 120.570 0.047 0.000 2.400 6 I HA 0.195 4.365 4.170 0.000 0.000 0.248 6 I C 0.583 176.865 176.117 0.275 0.000 1.109 6 I CA 0.342 61.742 61.300 0.166 0.000 1.425 6 I CB 0.127 38.296 38.000 0.282 0.000 1.094 6 I HN 0.448 nan 8.210 nan 0.000 0.425 7 Y N -2.415 117.880 120.300 -0.008 0.000 2.702 7 Y HA 0.353 4.903 4.550 0.000 0.000 0.336 7 Y C -0.747 175.120 175.900 -0.054 0.000 1.203 7 Y CA -2.233 55.839 58.100 -0.047 0.000 1.072 7 Y CB -0.104 38.319 38.460 -0.062 0.000 1.327 7 Y HN -0.319 nan 8.280 nan 0.000 0.456 8 T N 3.625 117.991 114.554 -0.314 0.000 2.840 8 T HA 0.093 4.443 4.350 0.000 0.000 0.276 8 T C 0.936 175.357 174.700 -0.466 0.000 0.912 8 T CA 0.097 61.987 62.100 -0.350 0.000 1.116 8 T CB 0.278 69.024 68.868 -0.204 0.000 0.895 8 T HN 0.726 nan 8.240 nan 0.000 0.570 9 Q N 2.243 121.676 119.800 -0.611 0.000 2.096 9 Q HA -0.084 4.256 4.340 0.000 0.000 0.208 9 Q C 0.400 176.307 176.000 -0.156 0.000 0.993 9 Q CA 1.239 56.800 55.803 -0.404 0.000 0.862 9 Q CB -0.023 28.536 28.738 -0.299 0.000 0.915 9 Q HN 0.668 nan 8.270 nan 0.000 0.416 10 I N 1.006 121.496 120.570 -0.133 0.000 2.448 10 I HA 0.161 4.331 4.170 0.000 0.000 0.281 10 I C -0.562 175.516 176.117 -0.065 0.000 1.027 10 I CA -0.463 60.798 61.300 -0.064 0.000 1.111 10 I CB 1.657 39.628 38.000 -0.047 0.000 1.236 10 I HN 0.063 nan 8.210 nan 0.000 0.452 11 Q N 3.973 123.747 119.800 -0.044 0.000 2.368 11 Q HA 0.696 5.036 4.340 0.000 0.000 0.237 11 Q C -0.231 175.764 176.000 -0.007 0.000 0.987 11 Q CA -0.543 55.233 55.803 -0.045 0.000 0.896 11 Q CB 1.891 30.596 28.738 -0.055 0.000 1.241 11 Q HN 0.752 nan 8.270 nan 0.000 0.485 12 A N 2.025 124.841 122.820 -0.006 0.000 2.365 12 A HA 0.711 5.031 4.320 0.000 0.000 0.318 12 A C -0.892 176.704 177.584 0.020 0.000 1.091 12 A CA -0.811 51.227 52.037 0.002 0.000 0.763 12 A CB 1.223 20.219 19.000 -0.007 0.000 1.248 12 A HN 0.534 nan 8.150 nan 0.000 0.442 13 R N 0.463 120.967 120.500 0.005 0.000 2.740 13 R HA 0.817 5.157 4.340 0.000 0.000 0.282 13 R C -0.167 176.121 176.300 -0.020 0.000 0.969 13 R CA -0.262 55.828 56.100 -0.016 0.000 0.918 13 R CB 2.020 32.276 30.300 -0.074 0.000 1.175 13 R HN 1.216 nan 8.270 nan 0.000 0.464 14 G N 1.642 110.437 108.800 -0.009 0.000 2.576 14 G HA2 0.480 4.440 3.960 0.000 0.000 0.290 14 G HA3 0.480 4.440 3.960 0.000 0.000 0.290 14 G C -2.740 172.187 174.900 0.045 0.000 1.442 14 G CA -0.807 44.300 45.100 0.011 0.000 0.792 14 G HN 0.358 nan 8.290 nan 0.000 0.491 15 P HA 0.123 nan 4.420 nan 0.000 0.265 15 P C -0.281 177.121 177.300 0.170 0.000 1.193 15 P CA -0.051 63.110 63.100 0.102 0.000 0.765 15 P CB 0.346 32.086 31.700 0.066 0.000 0.823 16 H N 3.646 122.786 119.070 0.117 0.000 2.929 16 H HA 0.180 4.736 4.556 0.000 0.000 0.317 16 H C -0.392 174.970 175.328 0.057 0.000 1.031 16 H CA -0.169 55.955 56.048 0.126 0.000 1.466 16 H CB 0.214 30.069 29.762 0.156 0.000 1.482 16 H HN 0.270 nan 8.280 nan 0.000 0.561 17 I N 4.043 124.464 120.570 -0.248 0.000 2.532 17 I HA 0.116 4.286 4.170 0.000 0.000 0.292 17 I C 0.230 176.095 176.117 -0.420 0.000 1.014 17 I CA -0.289 60.835 61.300 -0.294 0.000 1.340 17 I CB 1.419 39.340 38.000 -0.131 0.000 1.422 17 I HN 0.602 nan 8.210 nan 0.000 0.528 18 T N 4.585 118.950 114.554 -0.315 0.000 2.949 18 T HA 0.300 4.650 4.350 0.000 0.000 0.300 18 T C -0.487 174.136 174.700 -0.129 0.000 0.988 18 T CA -0.384 61.590 62.100 -0.210 0.000 0.993 18 T CB 1.572 70.329 68.868 -0.186 0.000 0.984 18 T HN 0.157 nan 8.240 nan 0.000 0.442 19 V N 3.216 123.063 119.914 -0.113 0.000 2.406 19 V HA 0.400 4.520 4.120 0.000 0.000 0.272 19 V C 0.682 176.711 176.094 -0.107 0.000 1.043 19 V CA -0.363 61.875 62.300 -0.102 0.000 0.915 19 V CB 1.622 33.383 31.823 -0.104 0.000 0.988 19 V HN 0.915 nan 8.190 nan 0.000 0.466 20 S N 4.212 119.855 115.700 -0.094 0.000 2.499 20 S HA 0.497 4.967 4.470 0.000 0.000 0.275 20 S C 0.584 175.102 174.600 -0.137 0.000 1.257 20 S CA -0.190 57.954 58.200 -0.093 0.000 1.050 20 S CB 0.566 63.730 63.200 -0.060 0.000 0.937 20 S HN 1.013 nan 8.310 nan 0.000 0.490 21 G N 2.472 111.162 108.800 -0.183 0.000 2.606 21 G HA2 0.182 4.142 3.960 0.000 0.000 0.252 21 G HA3 0.182 4.142 3.960 0.000 0.000 0.252 21 G C 0.398 175.166 174.900 -0.219 0.000 1.206 21 G CA -0.398 44.522 45.100 -0.300 0.000 0.861 21 G HN 0.881 nan 8.290 nan 0.000 0.561 22 E N -0.442 119.590 120.200 -0.280 0.000 2.482 22 E HA 0.119 4.469 4.350 0.000 0.000 0.196 22 E C -0.028 176.694 176.600 0.202 0.000 1.047 22 E CA 0.114 56.496 56.400 -0.031 0.000 0.869 22 E CB 0.151 29.882 29.700 0.052 0.000 0.836 22 E HN 0.508 nan 8.360 nan 0.000 0.520 23 W N -3.337 117.947 121.300 -0.027 0.000 3.059 23 W HA 0.514 5.174 4.660 0.000 0.000 0.329 23 W C 0.279 176.827 176.519 0.047 0.000 1.246 23 W CA -0.543 56.809 57.345 0.011 0.000 1.190 23 W CB 0.187 29.660 29.460 0.021 0.000 1.423 23 W HN -0.045 nan 8.180 nan 0.000 0.571 24 G N 0.644 109.641 108.800 0.329 0.000 2.155 24 G HA2 -0.361 3.599 3.960 0.000 0.000 0.257 24 G HA3 -0.361 3.599 3.960 0.000 0.000 0.257 24 G C 0.555 175.615 174.900 0.265 0.000 0.983 24 G CA 0.562 45.885 45.100 0.372 0.000 0.676 24 G HN 0.771 nan 8.290 nan 0.000 0.528 25 D N -0.318 120.151 120.400 0.115 0.000 2.315 25 D HA -0.090 4.550 4.640 0.000 0.000 0.211 25 D C 1.838 178.196 176.300 0.096 0.000 0.977 25 D CA 1.246 55.292 54.000 0.077 0.000 0.894 25 D CB 0.041 40.859 40.800 0.030 0.000 0.910 25 D HN 0.567 nan 8.370 nan 0.000 0.490 26 N N 0.017 118.778 118.700 0.101 0.000 2.336 26 N HA -0.037 4.703 4.740 0.000 0.000 0.189 26 N C 0.335 175.868 175.510 0.039 0.000 1.113 26 N CA 0.247 53.337 53.050 0.067 0.000 0.858 26 N CB 0.472 38.996 38.487 0.060 0.000 0.970 26 N HN 0.018 nan 8.380 nan 0.000 0.471 27 D N -1.026 119.398 120.400 0.041 0.000 2.398 27 D HA 0.142 4.782 4.640 0.000 0.000 0.210 27 D C -0.238 175.998 176.300 -0.106 0.000 1.094 27 D CA 0.013 53.949 54.000 -0.108 0.000 0.839 27 D CB 0.496 41.087 40.800 -0.347 0.000 0.963 27 D HN 0.012 nan 8.370 nan 0.000 0.506 28 R N 1.123 121.656 120.500 0.055 0.000 2.357 28 R HA 0.206 4.546 4.340 0.000 0.000 0.330 28 R C -0.527 175.792 176.300 0.031 0.000 1.102 28 R CA -0.078 56.070 56.100 0.080 0.000 0.974 28 R CB 0.632 31.008 30.300 0.127 0.000 1.002 28 R HN -0.025 nan 8.270 nan 0.000 0.463 29 V N 1.636 121.550 119.914 -0.001 0.000 2.973 29 V HA 0.756 4.876 4.120 0.000 0.000 0.314 29 V C 0.847 176.947 176.094 0.010 0.000 1.066 29 V CA -0.431 61.865 62.300 -0.007 0.000 1.021 29 V CB 1.590 33.393 31.823 -0.034 0.000 1.076 29 V HN 0.994 nan 8.190 nan 0.000 0.462 30 G N 1.656 110.460 108.800 0.008 0.000 2.650 30 G HA2 0.023 3.983 3.960 0.000 0.000 0.686 30 G HA3 0.023 3.983 3.960 0.000 0.000 0.686 30 G C -1.203 173.706 174.900 0.016 0.000 1.205 30 G CA -0.796 44.315 45.100 0.018 0.000 0.781 30 G HN 0.800 nan 8.290 nan 0.000 0.648 31 K N 1.574 121.992 120.400 0.029 0.000 2.240 31 K HA 0.665 4.985 4.320 0.000 0.000 0.271 31 K C -2.107 174.533 176.600 0.068 0.000 1.018 31 K CA -2.034 54.265 56.287 0.020 0.000 0.874 31 K CB 1.069 33.591 32.500 0.037 0.000 1.098 31 K HN 0.356 nan 8.250 nan 0.000 0.458 32 P HA -0.073 nan 4.420 nan 0.000 0.257 32 P C -1.071 176.320 177.300 0.152 0.000 1.162 32 P CA 0.351 63.439 63.100 -0.021 0.000 0.762 32 P CB 0.003 31.663 31.700 -0.067 0.000 0.753 33 F N 3.287 123.214 119.950 -0.037 0.000 2.603 33 F HA 0.707 5.235 4.527 0.000 0.000 0.317 33 F C -1.698 174.113 175.800 0.018 0.000 1.066 33 F CA -1.394 56.693 58.000 0.146 0.000 0.941 33 F CB 1.245 40.308 39.000 0.105 0.000 1.291 33 F HN 0.117 nan 8.300 nan 0.000 0.472 34 Y N 1.234 121.399 120.300 -0.224 0.000 2.393 34 Y HA 0.570 5.120 4.550 0.000 0.000 0.341 34 Y C -0.019 175.817 175.900 -0.106 0.000 0.988 34 Y CA -1.250 56.702 58.100 -0.247 0.000 1.078 34 Y CB 1.925 40.368 38.460 -0.029 0.000 1.203 34 Y HN 0.775 nan 8.280 nan 0.000 0.453 35 S N 2.509 118.184 115.700 -0.042 0.000 2.449 35 S HA 0.208 4.678 4.470 0.000 0.000 0.310 35 S C 0.328 175.029 174.600 0.168 0.000 1.096 35 S CA -0.463 57.830 58.200 0.155 0.000 1.095 35 S CB 0.389 63.649 63.200 0.100 0.000 1.007 35 S HN 0.674 nan 8.310 nan 0.000 0.474 36 Y N 5.056 125.452 120.300 0.161 0.000 2.220 36 Y HA 0.050 4.600 4.550 0.000 0.000 0.291 36 Y C 1.655 177.535 175.900 -0.034 0.000 1.129 36 Y CA 1.452 59.599 58.100 0.078 0.000 1.161 36 Y CB -0.100 38.434 38.460 0.123 0.000 0.997 36 Y HN 0.850 nan 8.280 nan 0.000 0.522 37 W N -0.383 120.930 121.300 0.022 0.000 2.453 37 W HA -0.151 4.509 4.660 0.000 0.000 0.289 37 W C 2.079 178.554 176.519 -0.074 0.000 1.215 37 W CA 0.981 58.294 57.345 -0.052 0.000 1.297 37 W CB -0.413 29.086 29.460 0.064 0.000 1.113 37 W HN 0.228 nan 8.180 nan 0.000 0.551 38 L N 1.156 122.416 121.223 0.061 0.000 2.012 38 L HA -0.093 4.247 4.340 0.000 0.000 0.210 38 L C 2.462 179.263 176.870 -0.115 0.000 1.073 38 L CA 2.637 57.471 54.840 -0.009 0.000 0.748 38 L CB -1.532 40.522 42.059 -0.009 0.000 0.891 38 L HN -0.052 nan 8.230 nan 0.000 0.431 39 G N -1.165 107.528 108.800 -0.178 0.000 2.527 39 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 39 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 39 G C 1.643 176.377 174.900 -0.277 0.000 1.117 39 G CA 0.545 45.520 45.100 -0.210 0.000 0.759 39 G HN 0.400 nan 8.290 nan 0.000 0.556 40 K N -0.233 119.943 120.400 -0.373 0.000 2.167 40 K HA 0.031 4.351 4.320 0.000 0.000 0.203 40 K C 1.614 178.146 176.600 -0.113 0.000 1.052 40 K CA 1.026 57.116 56.287 -0.330 0.000 0.956 40 K CB 0.101 32.275 32.500 -0.542 0.000 0.735 40 K HN 0.589 nan 8.250 nan 0.000 0.451 41 I N -4.204 116.313 120.570 -0.088 0.000 4.225 41 I HA 0.326 4.496 4.170 0.000 0.000 0.327 41 I C 0.398 176.492 176.117 -0.037 0.000 1.422 41 I CA -0.585 60.700 61.300 -0.026 0.000 1.150 41 I CB 1.322 39.331 38.000 0.014 0.000 1.192 41 I HN -0.107 nan 8.210 nan 0.000 0.440 42 G N -0.121 108.643 108.800 -0.061 0.000 2.749 42 G HA2 0.411 4.371 3.960 0.000 0.000 0.300 42 G HA3 0.411 4.371 3.960 0.000 0.000 0.300 42 G C -1.950 172.907 174.900 -0.072 0.000 1.352 42 G CA -0.619 44.449 45.100 -0.054 0.000 0.789 42 G HN 0.073 nan 8.290 nan 0.000 0.509 43 D N -0.452 119.908 120.400 -0.068 0.000 2.389 43 D HA 0.470 5.110 4.640 0.000 0.000 0.247 43 D C 1.311 177.546 176.300 -0.109 0.000 1.128 43 D CA 0.601 54.554 54.000 -0.079 0.000 0.884 43 D CB 1.510 42.263 40.800 -0.078 0.000 1.194 43 D HN 0.469 nan 8.370 nan 0.000 0.441 44 A N 3.632 126.391 122.820 -0.103 0.000 2.016 44 A HA -0.085 4.235 4.320 0.000 0.000 0.217 44 A C 1.168 178.566 177.584 -0.309 0.000 1.162 44 A CA 0.510 52.474 52.037 -0.120 0.000 0.662 44 A CB -0.458 18.552 19.000 0.016 0.000 0.812 44 A HN 0.721 nan 8.150 nan 0.000 0.450 45 Q N 0.365 119.892 119.800 -0.454 0.000 2.289 45 Q HA 0.389 4.729 4.340 0.000 0.000 0.273 45 Q C -1.211 174.467 176.000 -0.537 0.000 1.029 45 Q CA -0.033 55.288 55.803 -0.804 0.000 0.896 45 Q CB 0.230 28.522 28.738 -0.744 0.000 1.182 45 Q HN 0.453 nan 8.270 nan 0.000 0.385 46 I N 3.835 124.002 120.570 -0.671 0.000 2.498 46 I HA 0.527 4.697 4.170 0.000 0.000 0.301 46 I C 0.676 176.650 176.117 -0.238 0.000 0.984 46 I CA 0.557 61.608 61.300 -0.415 0.000 1.204 46 I CB 1.727 39.459 38.000 -0.448 0.000 1.362 46 I HN 0.964 nan 8.210 nan 0.000 0.471 47 G N 5.738 114.490 108.800 -0.081 0.000 2.804 47 G HA2 -0.146 3.814 3.960 0.000 0.000 0.230 47 G HA3 -0.146 3.814 3.960 0.000 0.000 0.230 47 G C -2.756 172.130 174.900 -0.024 0.000 1.386 47 G CA -0.986 44.110 45.100 -0.007 0.000 0.875 47 G HN 0.500 nan 8.290 nan 0.000 0.557 48 P HA 0.510 nan 4.420 nan 0.000 0.272 48 P C 0.049 177.381 177.300 0.054 0.000 1.254 48 P CA -0.236 62.891 63.100 0.046 0.000 0.795 48 P CB 0.699 32.437 31.700 0.064 0.000 1.022 49 I N -0.734 119.871 120.570 0.059 0.000 2.828 49 I HA 0.337 4.507 4.170 0.000 0.000 0.302 49 I C -1.089 175.086 176.117 0.097 0.000 1.101 49 I CA -1.440 59.908 61.300 0.081 0.000 1.031 49 I CB 1.999 40.041 38.000 0.070 0.000 1.231 49 I HN 0.236 nan 8.210 nan 0.000 0.427 50 Y N 6.615 126.911 120.300 -0.006 0.000 2.327 50 Y HA 0.307 4.857 4.550 0.000 0.000 0.336 50 Y C -0.267 175.628 175.900 -0.007 0.000 1.035 50 Y CA -0.211 57.877 58.100 -0.019 0.000 1.165 50 Y CB 0.921 39.349 38.460 -0.053 0.000 1.181 50 Y HN 0.531 nan 8.280 nan 0.000 0.494 51 L N 4.810 125.690 121.223 -0.571 0.000 2.077 51 L HA 0.478 4.818 4.340 0.000 0.000 0.225 51 L C 1.157 177.637 176.870 -0.650 0.000 1.117 51 L CA 1.396 55.960 54.840 -0.460 0.000 2.064 51 L CB -1.198 40.667 42.059 -0.323 0.000 1.738 51 L HN 0.986 nan 8.230 nan 0.000 0.927 52 G N -2.965 105.507 108.800 -0.546 0.000 2.619 52 G HA2 0.168 4.128 3.960 0.000 0.000 0.686 52 G HA3 0.168 4.128 3.960 0.000 0.000 0.686 52 G C 0.277 175.164 174.900 -0.022 0.000 1.256 52 G CA 0.092 45.025 45.100 -0.278 0.000 0.826 52 G HN 0.754 nan 8.290 nan 0.000 0.619 53 A N 0.176 123.043 122.820 0.077 0.000 1.874 53 A HA 0.264 4.584 4.320 0.000 0.000 0.214 53 A C 2.879 180.543 177.584 0.133 0.000 1.189 53 A CA 2.886 54.976 52.037 0.088 0.000 0.615 53 A CB -1.006 18.048 19.000 0.089 0.000 0.830 53 A HN 2.380 nan 8.150 nan 0.000 0.443 54 S N 0.035 115.833 115.700 0.164 0.000 2.359 54 S HA -0.067 4.403 4.470 0.000 0.000 0.224 54 S C 2.098 176.838 174.600 0.233 0.000 1.035 54 S CA 1.579 59.892 58.200 0.188 0.000 1.018 54 S CB -1.446 61.843 63.200 0.148 0.000 0.876 54 S HN 0.732 nan 8.310 nan 0.000 0.448 55 G N 1.953 110.871 108.800 0.197 0.000 2.459 55 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 55 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 55 G C 1.348 176.487 174.900 0.399 0.000 1.183 55 G CA 1.156 46.447 45.100 0.319 0.000 0.776 55 G HN 0.486 nan 8.290 nan 0.000 0.552 56 I N 2.036 122.731 120.570 0.208 0.000 2.163 56 I HA -0.135 4.035 4.170 0.000 0.000 0.243 56 I C 3.221 179.441 176.117 0.170 0.000 1.085 56 I CA 1.202 62.595 61.300 0.156 0.000 1.347 56 I CB -0.617 37.410 38.000 0.045 0.000 1.044 56 I HN 0.240 nan 8.210 nan 0.000 0.408 57 A N 0.268 123.180 122.820 0.153 0.000 1.873 57 A HA -0.243 4.077 4.320 0.000 0.000 0.218 57 A C 2.547 180.270 177.584 0.231 0.000 1.193 57 A CA 2.416 54.513 52.037 0.101 0.000 0.629 57 A CB -1.333 17.808 19.000 0.235 0.000 0.826 57 A HN 0.434 nan 8.150 nan 0.000 0.447 58 A N -1.497 121.579 122.820 0.426 0.000 1.892 58 A HA -0.129 4.191 4.320 0.000 0.000 0.218 58 A C 2.012 179.782 177.584 0.311 0.000 1.188 58 A CA 1.778 54.111 52.037 0.493 0.000 0.631 58 A CB -0.822 18.607 19.000 0.715 0.000 0.822 58 A HN 0.509 nan 8.150 nan 0.000 0.447 59 F N -0.229 119.847 119.950 0.209 0.000 2.407 59 F HA 0.033 4.560 4.527 0.000 0.000 0.299 59 F C 2.555 178.369 175.800 0.023 0.000 1.097 59 F CA 0.736 58.798 58.000 0.104 0.000 1.422 59 F CB -0.060 38.997 39.000 0.095 0.000 1.067 59 F HN 0.282 nan 8.300 nan 0.000 0.539 60 A N -0.374 122.504 122.820 0.098 0.000 1.855 60 A HA -0.082 4.238 4.320 0.000 0.000 0.213 60 A C 1.932 179.448 177.584 -0.114 0.000 1.195 60 A CA 1.093 53.073 52.037 -0.095 0.000 0.610 60 A CB -1.133 17.693 19.000 -0.291 0.000 0.837 60 A HN 0.240 nan 8.150 nan 0.000 0.444 61 F N 0.721 120.734 119.950 0.104 0.000 2.095 61 F HA -0.062 4.465 4.527 0.000 0.000 0.298 61 F C 2.699 178.529 175.800 0.050 0.000 1.104 61 F CA 1.033 59.117 58.000 0.140 0.000 1.232 61 F CB -1.203 37.920 39.000 0.206 0.000 0.987 61 F HN 0.263 nan 8.300 nan 0.000 0.475 62 G N -1.087 107.820 108.800 0.178 0.000 2.422 62 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 62 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 62 G C 1.856 176.729 174.900 -0.045 0.000 1.146 62 G CA 1.095 46.203 45.100 0.014 0.000 0.769 62 G HN 0.368 nan 8.290 nan 0.000 0.547 63 S N 0.377 116.048 115.700 -0.048 0.000 2.382 63 S HA -0.114 4.356 4.470 0.000 0.000 0.228 63 S C 2.528 177.064 174.600 -0.107 0.000 1.027 63 S CA 1.692 59.858 58.200 -0.056 0.000 0.991 63 S CB -0.384 62.807 63.200 -0.015 0.000 0.823 63 S HN 0.463 nan 8.310 nan 0.000 0.469 64 T N 2.385 116.848 114.554 -0.152 0.000 2.777 64 T HA 0.019 4.369 4.350 0.000 0.000 0.266 64 T C 2.211 176.757 174.700 -0.255 0.000 1.040 64 T CA 1.084 63.001 62.100 -0.304 0.000 1.141 64 T CB -0.541 67.950 68.868 -0.628 0.000 0.868 64 T HN 0.453 nan 8.240 nan 0.000 0.444 65 A N 1.488 124.234 122.820 -0.123 0.000 1.873 65 A HA -0.119 4.201 4.320 0.000 0.000 0.218 65 A C 2.287 179.758 177.584 -0.188 0.000 1.193 65 A CA 1.604 53.575 52.037 -0.110 0.000 0.629 65 A CB -0.950 18.013 19.000 -0.062 0.000 0.826 65 A HN 0.520 nan 8.150 nan 0.000 0.447 66 I N -0.200 120.289 120.570 -0.135 0.000 2.226 66 I HA -0.246 3.924 4.170 0.000 0.000 0.245 66 I C 2.306 178.372 176.117 -0.085 0.000 1.100 66 I CA 0.984 62.225 61.300 -0.098 0.000 1.374 66 I CB -0.282 37.689 38.000 -0.048 0.000 1.057 66 I HN 0.310 nan 8.210 nan 0.000 0.413 67 L N 0.302 121.450 121.223 -0.124 0.000 2.083 67 L HA -0.215 4.125 4.340 0.000 0.000 0.209 67 L C 2.497 179.255 176.870 -0.187 0.000 1.083 67 L CA 1.509 56.257 54.840 -0.154 0.000 0.752 67 L CB -0.583 41.326 42.059 -0.250 0.000 0.899 67 L HN 0.278 nan 8.230 nan 0.000 0.433 68 I N -0.172 120.273 120.570 -0.209 0.000 2.252 68 I HA -0.279 3.891 4.170 0.000 0.000 0.245 68 I C 2.437 178.455 176.117 -0.164 0.000 1.102 68 I CA 1.361 62.527 61.300 -0.223 0.000 1.385 68 I CB -0.226 37.709 38.000 -0.108 0.000 1.064 68 I HN 0.142 nan 8.210 nan 0.000 0.414 69 I N 0.693 121.165 120.570 -0.163 0.000 2.179 69 I HA -0.283 3.887 4.170 0.000 0.000 0.242 69 I C 2.501 178.627 176.117 0.014 0.000 1.088 69 I CA 1.490 62.718 61.300 -0.120 0.000 1.357 69 I CB -0.324 37.560 38.000 -0.194 0.000 1.051 69 I HN 0.166 nan 8.210 nan 0.000 0.409 70 L N -0.696 120.578 121.223 0.085 0.000 2.083 70 L HA -0.220 4.120 4.340 0.000 0.000 0.209 70 L C 2.561 179.568 176.870 0.227 0.000 1.083 70 L CA 1.331 56.311 54.840 0.233 0.000 0.752 70 L CB -0.524 41.691 42.059 0.260 0.000 0.899 70 L HN 0.172 nan 8.230 nan 0.000 0.433 71 F N 0.794 120.699 119.950 -0.074 0.000 2.146 71 F HA -0.181 4.346 4.527 0.000 0.000 0.298 71 F C 2.523 178.250 175.800 -0.122 0.000 1.096 71 F CA 1.331 59.270 58.000 -0.101 0.000 1.275 71 F CB -0.425 38.462 39.000 -0.188 0.000 1.008 71 F HN 0.139 nan 8.300 nan 0.000 0.480 72 N N -0.334 118.366 118.700 -0.001 0.000 2.142 72 N HA -0.167 4.573 4.740 0.000 0.000 0.186 72 N C 1.994 177.485 175.510 -0.033 0.000 1.023 72 N CA 1.406 54.413 53.050 -0.073 0.000 0.852 72 N CB -0.260 38.186 38.487 -0.068 0.000 0.998 72 N HN 0.300 nan 8.380 nan 0.000 0.424 73 M N 0.937 120.565 119.600 0.048 0.000 2.108 73 M HA -0.160 4.320 4.480 0.000 0.000 0.261 73 M C 2.367 178.778 176.300 0.186 0.000 1.066 73 M CA 1.496 56.865 55.300 0.116 0.000 1.107 73 M CB -0.275 32.420 32.600 0.159 0.000 1.356 73 M HN 0.152 nan 8.290 nan 0.000 0.406 74 A N 0.147 123.039 122.820 0.119 0.000 1.933 74 A HA -0.052 4.268 4.320 0.000 0.000 0.218 74 A C 2.332 179.452 177.584 -0.774 0.000 1.175 74 A CA 1.806 53.697 52.037 -0.243 0.000 0.628 74 A CB -0.886 17.828 19.000 -0.475 0.000 0.814 74 A HN 0.523 nan 8.150 nan 0.000 0.444 75 A N -0.445 121.873 122.820 -0.838 0.000 1.972 75 A HA -0.182 4.138 4.320 0.000 0.000 0.219 75 A C 1.949 179.214 177.584 -0.531 0.000 1.169 75 A CA 1.624 53.012 52.037 -1.083 0.000 0.635 75 A CB -0.478 18.262 19.000 -0.432 0.000 0.810 75 A HN 0.629 nan 8.150 nan 0.000 0.446 76 E N -0.292 119.773 120.200 -0.225 0.000 2.085 76 E HA -0.141 4.209 4.350 0.000 0.000 0.194 76 E C 1.482 178.069 176.600 -0.022 0.000 0.994 76 E CA 1.763 58.135 56.400 -0.047 0.000 0.801 76 E CB -0.195 29.535 29.700 0.049 0.000 0.743 76 E HN 0.592 nan 8.360 nan 0.000 0.453 77 V N -1.120 118.780 119.914 -0.023 0.000 3.416 77 V HA 0.058 4.178 4.120 0.000 0.000 0.334 77 V C 0.528 176.622 176.094 0.001 0.000 1.271 77 V CA 0.183 62.501 62.300 0.029 0.000 1.274 77 V CB -0.857 31.026 31.823 0.101 0.000 1.153 77 V HN 0.373 nan 8.190 nan 0.000 0.433 78 H N 0.867 119.797 119.070 -0.234 0.000 2.626 78 H HA -0.289 4.267 4.556 0.000 0.000 0.317 78 H C 0.397 175.666 175.328 -0.098 0.000 1.140 78 H CA 1.054 56.973 56.048 -0.215 0.000 1.134 78 H CB -1.370 28.373 29.762 -0.031 0.000 1.486 78 H HN 0.736 nan 8.280 nan 0.000 0.417 79 F N -2.064 117.752 119.950 -0.223 0.000 2.973 79 F HA -0.272 4.256 4.527 0.000 0.000 0.299 79 F C 1.056 176.750 175.800 -0.176 0.000 0.737 79 F CA 1.474 59.304 58.000 -0.283 0.000 1.151 79 F CB -1.335 37.426 39.000 -0.399 0.000 1.440 79 F HN 0.396 nan 8.300 nan 0.000 0.367 80 D N 1.477 121.900 120.400 0.037 0.000 2.339 80 D HA 0.134 4.774 4.640 0.000 0.000 0.256 80 D C -1.305 174.978 176.300 -0.029 0.000 1.214 80 D CA -1.684 52.335 54.000 0.031 0.000 0.877 80 D CB 1.328 42.169 40.800 0.069 0.000 1.111 80 D HN -0.054 nan 8.370 nan 0.000 0.478 81 P HA -0.171 nan 4.420 nan 0.000 0.214 81 P C 1.609 178.719 177.300 -0.317 0.000 1.163 81 P CA 0.630 63.541 63.100 -0.316 0.000 0.889 81 P CB 0.234 31.778 31.700 -0.259 0.000 0.790 82 L N -0.923 120.247 121.223 -0.089 0.000 2.056 82 L HA -0.139 4.201 4.340 0.000 0.000 0.207 82 L C 2.237 179.158 176.870 0.085 0.000 1.078 82 L CA 1.888 56.756 54.840 0.046 0.000 0.749 82 L CB -1.139 40.968 42.059 0.080 0.000 0.901 82 L HN -0.148 nan 8.230 nan 0.000 0.433 83 Q N -1.140 118.697 119.800 0.063 0.000 2.167 83 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 83 Q C 2.113 178.182 176.000 0.114 0.000 0.970 83 Q CA 1.578 57.426 55.803 0.075 0.000 0.855 83 Q CB -0.612 28.161 28.738 0.059 0.000 0.911 83 Q HN 0.551 nan 8.270 nan 0.000 0.438 84 F N 0.522 120.445 119.950 -0.046 0.000 2.046 84 F HA -0.252 4.275 4.527 0.000 0.000 0.297 84 F C 1.776 177.685 175.800 0.182 0.000 1.123 84 F CA 1.299 59.297 58.000 -0.003 0.000 1.199 84 F CB -0.363 38.533 39.000 -0.173 0.000 0.972 84 F HN -0.035 nan 8.300 nan 0.000 0.474 85 F N 0.827 120.906 119.950 0.214 0.000 2.126 85 F HA -0.172 4.355 4.527 0.000 0.000 0.299 85 F C 2.733 178.548 175.800 0.026 0.000 1.096 85 F CA 1.709 59.753 58.000 0.074 0.000 1.255 85 F CB -1.375 37.680 39.000 0.092 0.000 0.997 85 F HN 0.006 nan 8.300 nan 0.000 0.479 86 R N 0.642 121.282 120.500 0.233 0.000 2.073 86 R HA -0.152 4.188 4.340 0.000 0.000 0.234 86 R C 1.313 177.693 176.300 0.133 0.000 1.134 86 R CA 1.637 57.815 56.100 0.130 0.000 0.952 86 R CB -0.318 30.027 30.300 0.075 0.000 0.850 86 R HN 0.345 nan 8.270 nan 0.000 0.433 87 Q N -0.249 119.629 119.800 0.130 0.000 2.212 87 Q HA 0.011 4.351 4.340 0.000 0.000 0.213 87 Q C 0.866 177.061 176.000 0.324 0.000 0.874 87 Q CA -0.343 55.583 55.803 0.205 0.000 0.965 87 Q CB 0.192 28.985 28.738 0.093 0.000 1.074 87 Q HN 0.253 nan 8.270 nan 0.000 0.473 88 F N 0.625 120.622 119.950 0.078 0.000 2.069 88 F HA -0.268 4.259 4.527 0.000 0.000 0.298 88 F C 1.422 177.331 175.800 0.183 0.000 1.113 88 F CA 1.510 59.486 58.000 -0.039 0.000 1.214 88 F CB -0.017 38.948 39.000 -0.058 0.000 0.978 88 F HN 0.107 nan 8.300 nan 0.000 0.474 89 F N -0.130 119.805 119.950 -0.025 0.000 2.120 89 F HA -0.289 4.238 4.527 0.000 0.000 0.300 89 F C 2.366 177.916 175.800 -0.416 0.000 1.095 89 F CA 1.008 58.694 58.000 -0.523 0.000 1.249 89 F CB -1.561 36.761 39.000 -1.130 0.000 0.995 89 F HN 0.198 nan 8.300 nan 0.000 0.480 90 W N 0.266 121.699 121.300 0.222 0.000 2.678 90 W HA 0.070 4.730 4.660 0.000 0.000 0.256 90 W C 0.531 177.141 176.519 0.150 0.000 1.280 90 W CA 0.183 57.720 57.345 0.320 0.000 1.345 90 W CB -0.453 29.186 29.460 0.299 0.000 1.118 90 W HN -0.143 nan 8.180 nan 0.000 0.629 91 L N 0.413 121.735 121.223 0.166 0.000 2.397 91 L HA 0.505 4.845 4.340 0.000 0.000 0.271 91 L C 0.750 177.574 176.870 -0.076 0.000 1.148 91 L CA 0.211 55.069 54.840 0.030 0.000 0.825 91 L CB 0.315 42.285 42.059 -0.149 0.000 1.117 91 L HN -0.224 nan 8.230 nan 0.000 0.456 92 G N 2.300 111.074 108.800 -0.042 0.000 2.649 92 G HA2 0.533 4.493 3.960 0.000 0.000 0.290 92 G HA3 0.533 4.493 3.960 0.000 0.000 0.290 92 G C -2.205 172.561 174.900 -0.223 0.000 1.426 92 G CA -0.576 44.374 45.100 -0.250 0.000 0.794 92 G HN 0.327 nan 8.290 nan 0.000 0.483 93 L N 0.720 121.819 121.223 -0.207 0.000 2.316 93 L HA 0.722 5.062 4.340 0.000 0.000 0.280 93 L C -1.513 175.389 176.870 0.054 0.000 1.006 93 L CA -1.360 53.514 54.840 0.057 0.000 0.836 93 L CB 0.344 42.528 42.059 0.208 0.000 1.221 93 L HN 0.478 nan 8.230 nan 0.000 0.418 94 Y N 5.968 126.397 120.300 0.216 0.000 2.376 94 Y HA 0.642 5.192 4.550 0.000 0.000 0.325 94 Y C -1.913 173.938 175.900 -0.082 0.000 1.199 94 Y CA -2.064 56.058 58.100 0.037 0.000 1.206 94 Y CB 0.632 39.107 38.460 0.026 0.000 1.229 94 Y HN 0.528 nan 8.280 nan 0.000 0.480 95 P HA 0.093 nan 4.420 nan 0.000 0.274 95 P C -2.672 174.571 177.300 -0.096 0.000 1.260 95 P CA -1.649 61.103 63.100 -0.579 0.000 0.793 95 P CB -0.099 30.856 31.700 -1.242 0.000 1.048 96 P HA -0.016 nan 4.420 nan 0.000 0.258 96 P C 0.828 178.104 177.300 -0.041 0.000 1.172 96 P CA 0.731 63.870 63.100 0.064 0.000 0.762 96 P CB 0.006 31.789 31.700 0.137 0.000 0.764 97 K N 2.340 122.716 120.400 -0.040 0.000 2.155 97 K HA 0.034 4.354 4.320 0.000 0.000 0.203 97 K C 1.005 177.509 176.600 -0.160 0.000 1.052 97 K CA 0.678 56.918 56.287 -0.078 0.000 0.948 97 K CB 0.073 32.544 32.500 -0.048 0.000 0.728 97 K HN 0.502 nan 8.250 nan 0.000 0.448 98 A N 1.217 123.848 122.820 -0.314 0.000 2.279 98 A HA 0.184 4.504 4.320 0.000 0.000 0.303 98 A C -0.416 176.776 177.584 -0.653 0.000 1.108 98 A CA -0.402 51.338 52.037 -0.495 0.000 0.830 98 A CB 0.784 19.420 19.000 -0.606 0.000 1.106 98 A HN 0.041 nan 8.150 nan 0.000 0.493 99 Q N 0.688 120.239 119.800 -0.414 0.000 2.381 99 Q HA 0.271 4.611 4.340 0.000 0.000 0.243 99 Q C -1.225 174.633 176.000 -0.237 0.000 1.154 99 Q CA 0.609 56.262 55.803 -0.250 0.000 0.899 99 Q CB -0.278 28.393 28.738 -0.111 0.000 1.396 99 Q HN 0.623 nan 8.270 nan 0.000 0.485 100 Y N 2.154 122.497 120.300 0.072 0.000 2.485 100 Y HA 0.331 4.881 4.550 0.000 0.000 0.260 100 Y C 1.581 177.532 175.900 0.085 0.000 1.173 100 Y CA 0.016 58.166 58.100 0.083 0.000 1.252 100 Y CB -0.051 38.477 38.460 0.112 0.000 1.123 100 Y HN 0.800 nan 8.280 nan 0.000 0.524 101 G N 0.748 109.632 108.800 0.140 0.000 2.583 101 G HA2 -0.340 3.620 3.960 0.000 0.000 0.292 101 G HA3 -0.340 3.620 3.960 0.000 0.000 0.292 101 G C 0.885 175.829 174.900 0.074 0.000 1.203 101 G CA 0.463 45.603 45.100 0.067 0.000 0.987 101 G HN 0.079 nan 8.290 nan 0.000 0.554 102 M N 2.867 122.485 119.600 0.030 0.000 2.505 102 M HA 0.249 4.729 4.480 0.000 0.000 0.230 102 M C 1.629 178.114 176.300 0.307 0.000 1.153 102 M CA 0.466 55.768 55.300 0.003 0.000 0.997 102 M CB -0.656 31.881 32.600 -0.106 0.000 1.606 102 M HN 0.769 nan 8.290 nan 0.000 0.481 103 G N 0.993 109.968 108.800 0.292 0.000 2.491 103 G HA2 0.342 4.302 3.960 0.000 0.000 0.242 103 G HA3 0.342 4.302 3.960 0.000 0.000 0.242 103 G C 0.045 175.112 174.900 0.278 0.000 1.266 103 G CA -0.570 44.673 45.100 0.239 0.000 0.844 103 G HN 0.360 nan 8.290 nan 0.000 0.571 104 I N 4.000 124.640 120.570 0.117 0.000 2.581 104 I HA 0.057 4.227 4.170 0.000 0.000 0.285 104 I C -1.351 174.697 176.117 -0.114 0.000 1.129 104 I CA -1.088 60.204 61.300 -0.013 0.000 1.397 104 I CB 0.750 38.710 38.000 -0.066 0.000 1.399 104 I HN 0.314 nan 8.210 nan 0.000 0.537 105 P HA 0.228 nan 4.420 nan 0.000 0.274 105 P C -2.509 174.626 177.300 -0.275 0.000 1.231 105 P CA -1.448 61.519 63.100 -0.222 0.000 0.790 105 P CB -0.056 31.735 31.700 0.151 0.000 0.951 106 P HA 0.031 nan 4.420 nan 0.000 0.269 106 P C 1.056 178.232 177.300 -0.206 0.000 1.217 106 P CA -0.051 62.881 63.100 -0.280 0.000 0.783 106 P CB 0.719 32.202 31.700 -0.361 0.000 0.898 107 L N 0.762 121.906 121.223 -0.132 0.000 2.131 107 L HA -0.202 4.138 4.340 0.000 0.000 0.210 107 L C 2.751 179.760 176.870 0.231 0.000 1.092 107 L CA 1.546 56.297 54.840 -0.148 0.000 0.759 107 L CB -1.301 40.570 42.059 -0.313 0.000 0.903 107 L HN 0.601 nan 8.230 nan 0.000 0.435 108 H N -1.901 117.286 119.070 0.194 0.000 2.462 108 H HA -0.061 4.495 4.556 0.000 0.000 0.292 108 H C 0.251 175.722 175.328 0.238 0.000 1.049 108 H CA 1.080 57.273 56.048 0.242 0.000 1.334 108 H CB 0.021 29.892 29.762 0.181 0.000 1.404 108 H HN 0.224 nan 8.280 nan 0.000 0.544 109 D N -0.466 119.821 120.400 -0.188 0.000 2.795 109 D HA 0.263 4.903 4.640 0.000 0.000 0.335 109 D C 0.905 177.292 176.300 0.145 0.000 1.262 109 D CA 0.353 54.364 54.000 0.017 0.000 0.885 109 D CB -0.174 40.639 40.800 0.022 0.000 1.047 109 D HN 0.628 nan 8.370 nan 0.000 0.500 110 G N 0.183 109.106 108.800 0.206 0.000 2.213 110 G HA2 -0.269 3.691 3.960 0.000 0.000 0.226 110 G HA3 -0.269 3.691 3.960 0.000 0.000 0.226 110 G C 1.305 176.341 174.900 0.226 0.000 0.992 110 G CA 0.258 45.522 45.100 0.273 0.000 0.632 110 G HN 0.560 nan 8.290 nan 0.000 0.511 111 G N 0.122 108.959 108.800 0.062 0.000 2.491 111 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 111 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 111 G C 1.464 176.305 174.900 -0.099 0.000 1.180 111 G CA 1.543 46.575 45.100 -0.114 0.000 0.774 111 G HN 0.582 nan 8.290 nan 0.000 0.562 112 W N -0.699 120.655 121.300 0.090 0.000 2.374 112 W HA 0.048 4.708 4.660 0.000 0.000 0.288 112 W C 2.269 178.829 176.519 0.069 0.000 1.218 112 W CA 0.240 57.632 57.345 0.077 0.000 1.245 112 W CB -0.236 29.290 29.460 0.109 0.000 1.126 112 W HN 0.367 nan 8.180 nan 0.000 0.545 113 W N 0.047 121.479 121.300 0.219 0.000 2.379 113 W HA -0.178 4.482 4.660 0.000 0.000 0.307 113 W C 2.046 178.630 176.519 0.108 0.000 1.200 113 W CA 1.109 58.573 57.345 0.198 0.000 1.297 113 W CB -0.877 28.700 29.460 0.194 0.000 1.140 113 W HN -0.243 nan 8.180 nan 0.000 0.507 114 L N 0.839 121.949 121.223 -0.188 0.000 2.013 114 L HA -0.307 4.033 4.340 0.000 0.000 0.212 114 L C 2.479 179.106 176.870 -0.406 0.000 1.073 114 L CA 2.053 56.579 54.840 -0.523 0.000 0.753 114 L CB -1.379 40.417 42.059 -0.437 0.000 0.890 114 L HN 0.078 nan 8.230 nan 0.000 0.432 115 M N -1.276 118.207 119.600 -0.195 0.000 2.115 115 M HA -0.244 4.236 4.480 0.000 0.000 0.258 115 M C 2.374 178.668 176.300 -0.009 0.000 1.071 115 M CA 2.199 57.468 55.300 -0.051 0.000 1.100 115 M CB -1.386 31.308 32.600 0.157 0.000 1.292 115 M HN 0.363 nan 8.290 nan 0.000 0.415 116 A N 0.208 122.997 122.820 -0.051 0.000 1.940 116 A HA -0.090 4.230 4.320 0.000 0.000 0.219 116 A C 2.378 179.817 177.584 -0.241 0.000 1.176 116 A CA 2.155 54.070 52.037 -0.203 0.000 0.631 116 A CB -1.524 17.107 19.000 -0.615 0.000 0.814 116 A HN 0.608 nan 8.150 nan 0.000 0.446 117 G N -0.284 108.314 108.800 -0.336 0.000 2.440 117 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 117 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 117 G C 1.446 176.179 174.900 -0.278 0.000 1.154 117 G CA 1.164 46.068 45.100 -0.326 0.000 0.767 117 G HN 0.401 nan 8.290 nan 0.000 0.552 118 L N -0.024 120.989 121.223 -0.349 0.000 1.994 118 L HA 0.101 4.441 4.340 0.000 0.000 0.208 118 L C 2.589 179.173 176.870 -0.477 0.000 1.071 118 L CA 1.493 56.070 54.840 -0.439 0.000 0.745 118 L CB -1.227 40.477 42.059 -0.592 0.000 0.892 118 L HN 0.224 nan 8.230 nan 0.000 0.431 119 F N -1.101 118.752 119.950 -0.162 0.000 2.234 119 F HA -0.169 4.358 4.527 0.000 0.000 0.299 119 F C 2.625 178.362 175.800 -0.104 0.000 1.087 119 F CA 1.326 59.259 58.000 -0.111 0.000 1.340 119 F CB -0.545 38.453 39.000 -0.004 0.000 1.031 119 F HN 0.115 nan 8.300 nan 0.000 0.500 120 M N -0.435 119.180 119.600 0.026 0.000 2.132 120 M HA -0.199 4.281 4.480 0.000 0.000 0.263 120 M C 1.963 178.238 176.300 -0.042 0.000 1.065 120 M CA 1.818 57.128 55.300 0.016 0.000 1.122 120 M CB -0.448 32.180 32.600 0.047 0.000 1.365 120 M HN 0.069 nan 8.290 nan 0.000 0.411 121 T N 1.762 116.242 114.554 -0.123 0.000 2.708 121 T HA -0.138 4.212 4.350 0.000 0.000 0.266 121 T C 1.768 176.365 174.700 -0.172 0.000 1.037 121 T CA 1.564 63.575 62.100 -0.149 0.000 1.146 121 T CB -0.405 68.349 68.868 -0.190 0.000 0.865 121 T HN 0.409 nan 8.240 nan 0.000 0.435 122 L N 0.676 121.708 121.223 -0.319 0.000 2.093 122 L HA -0.052 4.288 4.340 0.000 0.000 0.208 122 L C 2.898 179.642 176.870 -0.210 0.000 1.085 122 L CA 0.873 55.404 54.840 -0.516 0.000 0.755 122 L CB -0.739 40.527 42.059 -1.321 0.000 0.904 122 L HN 0.265 nan 8.230 nan 0.000 0.435 123 S N 0.518 116.219 115.700 0.001 0.000 2.359 123 S HA -0.189 4.281 4.470 0.000 0.000 0.222 123 S C 2.035 176.777 174.600 0.236 0.000 1.038 123 S CA 1.431 59.779 58.200 0.247 0.000 1.051 123 S CB -0.251 63.056 63.200 0.179 0.000 0.944 123 S HN 0.289 nan 8.310 nan 0.000 0.433 124 L N 0.722 122.028 121.223 0.137 0.000 2.042 124 L HA -0.074 4.266 4.340 0.000 0.000 0.210 124 L C 2.822 179.820 176.870 0.213 0.000 1.076 124 L CA 1.399 56.338 54.840 0.166 0.000 0.749 124 L CB -1.466 40.606 42.059 0.023 0.000 0.893 124 L HN 0.518 nan 8.230 nan 0.000 0.432 125 G N -0.165 108.705 108.800 0.117 0.000 2.514 125 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 125 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 125 G C 1.691 176.766 174.900 0.291 0.000 1.198 125 G CA 1.115 46.302 45.100 0.145 0.000 0.780 125 G HN 0.421 nan 8.290 nan 0.000 0.565 126 S N -0.428 115.453 115.700 0.303 0.000 2.374 126 S HA -0.165 4.305 4.470 0.000 0.000 0.227 126 S C 1.856 176.689 174.600 0.389 0.000 1.037 126 S CA 1.220 59.634 58.200 0.357 0.000 1.024 126 S CB -0.464 63.004 63.200 0.446 0.000 0.861 126 S HN 0.620 nan 8.310 nan 0.000 0.456 127 W N 0.497 121.968 121.300 0.286 0.000 2.402 127 W HA -0.125 4.535 4.660 0.000 0.000 0.286 127 W C 1.916 178.654 176.519 0.366 0.000 1.221 127 W CA 0.795 58.330 57.345 0.317 0.000 1.257 127 W CB -0.353 29.318 29.460 0.352 0.000 1.120 127 W HN 0.444 nan 8.180 nan 0.000 0.551 128 W N 1.315 122.834 121.300 0.365 0.000 2.355 128 W HA -0.222 4.439 4.660 0.000 0.000 0.309 128 W C 2.333 178.924 176.519 0.119 0.000 1.206 128 W CA 2.682 60.173 57.345 0.243 0.000 1.284 128 W CB -0.960 28.491 29.460 -0.015 0.000 1.145 128 W HN -0.261 nan 8.180 nan 0.000 0.502 129 I N 0.544 121.172 120.570 0.097 0.000 2.151 129 I HA -0.395 3.775 4.170 0.000 0.000 0.243 129 I C 2.759 178.800 176.117 -0.126 0.000 1.080 129 I CA 2.052 63.342 61.300 -0.016 0.000 1.339 129 I CB -0.848 37.251 38.000 0.165 0.000 1.039 129 I HN 0.042 nan 8.210 nan 0.000 0.409 130 R N 0.995 121.399 120.500 -0.161 0.000 2.096 130 R HA -0.145 4.195 4.340 0.000 0.000 0.235 130 R C 2.141 178.211 176.300 -0.384 0.000 1.127 130 R CA 1.518 57.459 56.100 -0.265 0.000 0.968 130 R CB -0.154 29.856 30.300 -0.483 0.000 0.861 130 R HN 0.214 nan 8.270 nan 0.000 0.440 131 V N 0.329 119.960 119.914 -0.471 0.000 2.548 131 V HA -0.185 3.935 4.120 0.000 0.000 0.249 131 V C 1.860 177.722 176.094 -0.386 0.000 1.055 131 V CA 1.452 63.504 62.300 -0.413 0.000 1.065 131 V CB -0.610 31.032 31.823 -0.302 0.000 0.681 131 V HN 0.370 nan 8.190 nan 0.000 0.462 132 Y N 1.254 121.160 120.300 -0.656 0.000 2.176 132 Y HA -0.155 4.395 4.550 0.000 0.000 0.291 132 Y C 2.752 178.474 175.900 -0.296 0.000 1.122 132 Y CA 1.682 59.411 58.100 -0.618 0.000 1.128 132 Y CB -0.253 37.594 38.460 -1.022 0.000 1.005 132 Y HN 0.220 nan 8.280 nan 0.000 0.509 133 S N 0.923 116.548 115.700 -0.125 0.000 2.351 133 S HA -0.220 4.250 4.470 0.000 0.000 0.220 133 S C 1.972 176.422 174.600 -0.250 0.000 1.035 133 S CA 1.375 59.583 58.200 0.013 0.000 1.031 133 S CB -0.423 62.932 63.200 0.259 0.000 0.928 133 S HN 0.358 nan 8.310 nan 0.000 0.433 134 R N 1.488 121.779 120.500 -0.350 0.000 2.133 134 R HA -0.061 4.279 4.340 0.000 0.000 0.247 134 R C 2.454 178.502 176.300 -0.420 0.000 1.151 134 R CA 1.429 57.240 56.100 -0.482 0.000 0.971 134 R CB -1.266 28.775 30.300 -0.432 0.000 0.866 134 R HN 0.504 nan 8.270 nan 0.000 0.447 135 A N 1.130 123.736 122.820 -0.357 0.000 1.855 135 A HA -0.134 4.186 4.320 0.000 0.000 0.215 135 A C 2.238 179.637 177.584 -0.309 0.000 1.191 135 A CA 1.013 52.867 52.037 -0.304 0.000 0.613 135 A CB -0.306 18.515 19.000 -0.300 0.000 0.829 135 A HN 0.111 nan 8.150 nan 0.000 0.442 136 R N -0.352 119.940 120.500 -0.345 0.000 2.080 136 R HA -0.153 4.187 4.340 0.000 0.000 0.236 136 R C 2.471 178.613 176.300 -0.262 0.000 1.137 136 R CA 1.571 57.537 56.100 -0.223 0.000 0.943 136 R CB -1.286 28.968 30.300 -0.078 0.000 0.846 136 R HN 0.529 nan 8.270 nan 0.000 0.431 137 A N 0.910 123.373 122.820 -0.597 0.000 1.948 137 A HA -0.134 4.186 4.320 0.000 0.000 0.220 137 A C 2.148 179.417 177.584 -0.525 0.000 1.177 137 A CA 1.346 52.796 52.037 -0.978 0.000 0.636 137 A CB -0.457 17.599 19.000 -1.573 0.000 0.815 137 A HN 0.254 nan 8.150 nan 0.000 0.449 138 L N -1.266 119.716 121.223 -0.403 0.000 2.628 138 L HA 0.258 4.598 4.340 0.000 0.000 0.229 138 L C 1.402 178.159 176.870 -0.189 0.000 1.137 138 L CA 0.398 55.071 54.840 -0.278 0.000 0.909 138 L CB -0.012 41.891 42.059 -0.260 0.000 1.137 138 L HN 0.569 nan 8.230 nan 0.000 0.470 139 G N 0.822 109.519 108.800 -0.173 0.000 2.198 139 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 139 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 139 G C -0.089 174.755 174.900 -0.094 0.000 1.042 139 G CA 0.005 45.040 45.100 -0.108 0.000 0.791 139 G HN 0.242 nan 8.290 nan 0.000 0.502 140 L N -0.310 120.843 121.223 -0.116 0.000 2.322 140 L HA 0.775 5.115 4.340 0.000 0.000 0.269 140 L C 1.381 178.213 176.870 -0.064 0.000 1.012 140 L CA -0.787 54.002 54.840 -0.086 0.000 0.815 140 L CB 1.475 43.469 42.059 -0.107 0.000 1.295 140 L HN 0.215 nan 8.230 nan 0.000 0.438 141 G N -0.623 108.187 108.800 0.016 0.000 2.636 141 G HA2 0.286 4.246 3.960 0.000 0.000 0.246 141 G HA3 0.286 4.246 3.960 0.000 0.000 0.246 141 G C 0.544 175.458 174.900 0.023 0.000 1.216 141 G CA 0.024 45.155 45.100 0.051 0.000 0.854 141 G HN 0.708 nan 8.290 nan 0.000 0.572 142 T N -2.505 112.019 114.554 -0.050 0.000 3.251 142 T HA 0.190 4.540 4.350 0.000 0.000 0.259 142 T C 1.183 175.967 174.700 0.140 0.000 0.998 142 T CA -0.093 61.995 62.100 -0.019 0.000 0.905 142 T CB -0.253 68.634 68.868 0.032 0.000 1.067 142 T HN 0.527 nan 8.240 nan 0.000 0.569 143 H N 1.292 120.455 119.070 0.155 0.000 2.387 143 H HA 0.088 4.644 4.556 0.000 0.000 0.299 143 H C 1.969 177.607 175.328 0.517 0.000 1.099 143 H CA 1.811 57.981 56.048 0.203 0.000 1.315 143 H CB -0.334 29.308 29.762 -0.201 0.000 1.380 143 H HN 0.370 nan 8.280 nan 0.000 0.513 144 I N 0.281 121.107 120.570 0.427 0.000 2.142 144 I HA -0.286 3.884 4.170 0.000 0.000 0.240 144 I C 2.669 178.961 176.117 0.292 0.000 1.078 144 I CA 1.104 62.611 61.300 0.345 0.000 1.343 144 I CB -0.554 37.536 38.000 0.149 0.000 1.046 144 I HN 0.336 nan 8.210 nan 0.000 0.405 145 A N 0.138 123.016 122.820 0.096 0.000 1.978 145 A HA -0.238 4.082 4.320 0.000 0.000 0.220 145 A C 2.016 179.678 177.584 0.129 0.000 1.170 145 A CA 1.504 53.525 52.037 -0.027 0.000 0.636 145 A CB -1.083 17.707 19.000 -0.349 0.000 0.810 145 A HN 0.575 nan 8.150 nan 0.000 0.448 146 W N -0.499 121.183 121.300 0.637 0.000 2.418 146 W HA -0.067 4.593 4.660 0.000 0.000 0.292 146 W C 2.262 179.079 176.519 0.497 0.000 1.213 146 W CA 1.058 58.764 57.345 0.601 0.000 1.283 146 W CB -0.247 29.569 29.460 0.594 0.000 1.119 146 W HN 0.506 nan 8.180 nan 0.000 0.542 147 N N -0.354 118.720 118.700 0.622 0.000 2.166 147 N HA -0.236 4.504 4.740 0.000 0.000 0.186 147 N C 1.709 177.415 175.510 0.327 0.000 1.019 147 N CA 1.328 54.508 53.050 0.217 0.000 0.856 147 N CB -0.433 38.101 38.487 0.079 0.000 0.993 147 N HN -0.063 nan 8.380 nan 0.000 0.426 148 F N 1.282 121.386 119.950 0.257 0.000 2.186 148 F HA 0.152 4.679 4.527 0.000 0.000 0.299 148 F C 2.163 178.144 175.800 0.302 0.000 1.090 148 F CA 0.911 59.082 58.000 0.285 0.000 1.307 148 F CB -0.981 38.223 39.000 0.339 0.000 1.019 148 F HN 0.097 nan 8.300 nan 0.000 0.489 149 A N 0.374 123.397 122.820 0.339 0.000 1.917 149 A HA -0.125 4.195 4.320 0.000 0.000 0.219 149 A C 2.497 180.146 177.584 0.109 0.000 1.182 149 A CA 2.186 54.237 52.037 0.024 0.000 0.633 149 A CB -1.504 17.536 19.000 0.067 0.000 0.819 149 A HN 0.436 nan 8.150 nan 0.000 0.448 150 A N -0.338 122.603 122.820 0.202 0.000 1.898 150 A HA 0.196 4.516 4.320 0.000 0.000 0.216 150 A C 2.520 180.246 177.584 0.236 0.000 1.181 150 A CA 2.047 54.206 52.037 0.203 0.000 0.620 150 A CB -1.028 18.038 19.000 0.111 0.000 0.819 150 A HN 1.069 nan 8.150 nan 0.000 0.442 151 A N 0.117 123.070 122.820 0.222 0.000 1.877 151 A HA -0.115 4.205 4.320 0.000 0.000 0.216 151 A C 2.111 179.805 177.584 0.183 0.000 1.186 151 A CA 1.604 53.794 52.037 0.255 0.000 0.620 151 A CB -0.673 18.535 19.000 0.347 0.000 0.822 151 A HN 0.491 nan 8.150 nan 0.000 0.443 152 I N -1.845 118.743 120.570 0.030 0.000 2.286 152 I HA -0.231 3.939 4.170 0.000 0.000 0.248 152 I C 2.317 178.438 176.117 0.007 0.000 1.115 152 I CA 1.406 62.657 61.300 -0.082 0.000 1.392 152 I CB -0.295 37.535 38.000 -0.283 0.000 1.065 152 I HN 0.433 nan 8.210 nan 0.000 0.418 153 F N 1.096 121.019 119.950 -0.045 0.000 2.234 153 F HA -0.239 4.288 4.527 0.000 0.000 0.299 153 F C 2.152 177.970 175.800 0.031 0.000 1.087 153 F CA 1.038 59.023 58.000 -0.025 0.000 1.340 153 F CB -0.474 38.525 39.000 -0.002 0.000 1.031 153 F HN 0.019 nan 8.300 nan 0.000 0.500 154 F N 0.537 120.409 119.950 -0.130 0.000 2.095 154 F HA -0.192 4.335 4.527 0.000 0.000 0.298 154 F C 2.198 177.878 175.800 -0.200 0.000 1.104 154 F CA 1.820 59.714 58.000 -0.177 0.000 1.232 154 F CB -1.139 37.843 39.000 -0.031 0.000 0.987 154 F HN -0.160 nan 8.300 nan 0.000 0.475 155 V N 0.743 120.360 119.914 -0.495 0.000 2.287 155 V HA -0.327 3.793 4.120 0.000 0.000 0.248 155 V C 2.722 178.562 176.094 -0.423 0.000 1.053 155 V CA 1.693 63.696 62.300 -0.494 0.000 1.027 155 V CB -0.850 30.833 31.823 -0.234 0.000 0.646 155 V HN 0.359 nan 8.190 nan 0.000 0.447 156 L N -0.778 120.239 121.223 -0.343 0.000 2.042 156 L HA -0.253 4.087 4.340 0.000 0.000 0.210 156 L C 2.611 179.274 176.870 -0.345 0.000 1.076 156 L CA 2.190 56.857 54.840 -0.288 0.000 0.749 156 L CB -1.077 40.839 42.059 -0.240 0.000 0.893 156 L HN 0.490 nan 8.230 nan 0.000 0.432 157 C N 0.154 119.142 119.300 -0.521 0.000 2.436 157 C HA -0.175 4.285 4.460 0.000 0.000 0.277 157 C C 2.719 177.583 174.990 -0.210 0.000 1.241 157 C CA 0.926 59.709 59.018 -0.392 0.000 1.721 157 C CB -0.725 26.779 27.740 -0.392 0.000 2.043 157 C HN 0.609 nan 8.230 nan 0.000 0.472 158 I N -0.228 120.123 120.570 -0.365 0.000 2.617 158 I HA 0.133 4.303 4.170 0.000 0.000 0.256 158 I C 2.203 178.185 176.117 -0.226 0.000 1.167 158 I CA 1.874 62.997 61.300 -0.294 0.000 1.469 158 I CB -0.894 36.787 38.000 -0.531 0.000 1.098 158 I HN 0.250 nan 8.210 nan 0.000 0.436 159 G N -0.051 108.620 108.800 -0.216 0.000 2.459 159 G HA2 -0.031 3.929 3.960 0.000 0.000 0.213 159 G HA3 -0.031 3.929 3.960 0.000 0.000 0.213 159 G C 1.302 176.308 174.900 0.175 0.000 1.155 159 G CA 0.987 46.058 45.100 -0.048 0.000 0.811 159 G HN 0.496 nan 8.290 nan 0.000 0.534 160 C N -0.851 118.499 119.300 0.083 0.000 2.605 160 C HA 0.399 4.859 4.460 0.000 0.000 0.364 160 C C 2.651 177.650 174.990 0.015 0.000 1.656 160 C CA -0.010 59.106 59.018 0.163 0.000 2.400 160 C CB -0.698 27.098 27.740 0.093 0.000 2.132 160 C HN 0.355 nan 8.230 nan 0.000 0.668 161 I N 1.242 121.788 120.570 -0.040 0.000 2.252 161 I HA -0.184 3.986 4.170 0.000 0.000 0.245 161 I C 2.460 178.529 176.117 -0.079 0.000 1.102 161 I CA 2.047 63.307 61.300 -0.065 0.000 1.385 161 I CB -0.707 37.251 38.000 -0.070 0.000 1.064 161 I HN 0.523 nan 8.210 nan 0.000 0.414 162 H N 1.897 120.935 119.070 -0.054 0.000 2.387 162 H HA -0.087 4.469 4.556 0.000 0.000 0.299 162 H C -0.825 174.495 175.328 -0.014 0.000 1.090 162 H CA 1.706 57.751 56.048 -0.006 0.000 1.332 162 H CB -1.132 28.689 29.762 0.099 0.000 1.386 162 H HN 0.113 nan 8.280 nan 0.000 0.516 163 P HA -0.060 nan 4.420 nan 0.000 0.219 163 P C 1.434 178.409 177.300 -0.542 0.000 1.150 163 P CA 1.975 64.826 63.100 -0.416 0.000 0.814 163 P CB 0.068 31.681 31.700 -0.146 0.000 0.787 164 T N -0.337 113.910 114.554 -0.511 0.000 2.777 164 T HA -0.079 4.271 4.350 0.000 0.000 0.266 164 T C 1.751 176.258 174.700 -0.321 0.000 1.040 164 T CA 1.019 62.840 62.100 -0.465 0.000 1.141 164 T CB -0.894 67.784 68.868 -0.317 0.000 0.868 164 T HN 0.040 nan 8.240 nan 0.000 0.444 165 L N 1.320 122.376 121.223 -0.278 0.000 2.017 165 L HA -0.101 4.239 4.340 0.000 0.000 0.208 165 L C 2.760 179.486 176.870 -0.241 0.000 1.073 165 L CA 1.298 56.005 54.840 -0.223 0.000 0.745 165 L CB -0.680 41.266 42.059 -0.189 0.000 0.894 165 L HN 0.262 nan 8.230 nan 0.000 0.432 166 V N -3.173 116.561 119.914 -0.300 0.000 3.041 166 V HA 0.249 4.369 4.120 0.000 0.000 0.260 166 V C 1.370 177.347 176.094 -0.194 0.000 1.105 166 V CA 0.746 62.913 62.300 -0.221 0.000 1.125 166 V CB -0.576 31.137 31.823 -0.182 0.000 0.730 166 V HN 0.604 nan 8.190 nan 0.000 0.479 167 G N -0.170 108.474 108.800 -0.260 0.000 2.142 167 G HA2 -0.185 3.775 3.960 0.000 0.000 0.225 167 G HA3 -0.185 3.775 3.960 0.000 0.000 0.225 167 G C 0.107 174.869 174.900 -0.231 0.000 1.015 167 G CA 0.351 45.307 45.100 -0.241 0.000 0.716 167 G HN 1.263 nan 8.290 nan 0.000 0.508 168 S N -1.497 114.046 115.700 -0.262 0.000 2.614 168 S HA 0.522 4.992 4.470 0.000 0.000 0.288 168 S C 0.697 175.221 174.600 -0.127 0.000 1.137 168 S CA -0.219 57.886 58.200 -0.158 0.000 0.992 168 S CB 0.663 63.831 63.200 -0.054 0.000 1.026 168 S HN 0.346 nan 8.310 nan 0.000 0.486 169 W N 2.739 124.070 121.300 0.051 0.000 2.525 169 W HA -0.037 4.623 4.660 0.000 0.000 0.259 169 W C 2.507 179.003 176.519 -0.038 0.000 1.253 169 W CA 0.663 58.057 57.345 0.082 0.000 1.262 169 W CB 0.101 29.667 29.460 0.177 0.000 1.122 169 W HN 0.875 nan 8.180 nan 0.000 0.607 170 S N 0.035 115.836 115.700 0.167 0.000 2.500 170 S HA -0.164 4.306 4.470 0.000 0.000 0.239 170 S C 1.295 175.937 174.600 0.070 0.000 0.989 170 S CA 1.123 59.350 58.200 0.046 0.000 0.951 170 S CB -0.288 62.914 63.200 0.004 0.000 0.759 170 S HN 0.349 nan 8.310 nan 0.000 0.523 171 E N 1.217 121.513 120.200 0.160 0.000 2.478 171 E HA 0.170 4.520 4.350 0.000 0.000 0.194 171 E C 1.236 178.078 176.600 0.404 0.000 1.045 171 E CA 0.265 56.884 56.400 0.365 0.000 0.868 171 E CB -0.021 29.962 29.700 0.472 0.000 0.885 171 E HN 0.652 nan 8.360 nan 0.000 0.505 172 G N 1.212 110.049 108.800 0.061 0.000 2.653 172 G HA2 0.228 4.188 3.960 0.000 0.000 0.265 172 G HA3 0.228 4.188 3.960 0.000 0.000 0.265 172 G C 0.012 174.630 174.900 -0.470 0.000 1.237 172 G CA -0.506 44.537 45.100 -0.094 0.000 0.946 172 G HN -0.036 nan 8.290 nan 0.000 0.522 173 V N 2.374 121.933 119.914 -0.591 0.000 2.383 173 V HA 0.238 4.358 4.120 0.000 0.000 0.275 173 V C -1.793 174.029 176.094 -0.453 0.000 1.036 173 V CA -1.281 60.432 62.300 -0.978 0.000 0.889 173 V CB 1.274 32.425 31.823 -1.120 0.000 0.985 173 V HN 0.531 nan 8.190 nan 0.000 0.459 174 P HA 0.152 nan 4.420 nan 0.000 0.270 174 P C -0.767 176.374 177.300 -0.265 0.000 1.223 174 P CA -0.069 62.888 63.100 -0.238 0.000 0.785 174 P CB 0.317 31.877 31.700 -0.233 0.000 0.923 175 F N 0.911 120.854 119.950 -0.013 0.000 2.404 175 F HA 0.654 5.181 4.527 0.000 0.000 0.345 175 F C 1.255 176.934 175.800 -0.201 0.000 1.110 175 F CA 0.625 58.569 58.000 -0.095 0.000 1.130 175 F CB 1.136 40.106 39.000 -0.051 0.000 1.129 175 F HN 0.510 nan 8.300 nan 0.000 0.500 176 G N 2.954 111.707 108.800 -0.078 0.000 2.312 176 G HA2 0.070 4.030 3.960 0.000 0.000 0.347 176 G HA3 0.070 4.030 3.960 0.000 0.000 0.347 176 G C -0.008 174.783 174.900 -0.181 0.000 1.564 176 G CA -1.025 43.965 45.100 -0.183 0.000 0.981 176 G HN 0.379 nan 8.290 nan 0.000 0.678 177 I N -0.452 119.925 120.570 -0.322 0.000 2.072 177 I HA -0.077 4.093 4.170 0.000 0.000 0.235 177 I C 2.507 178.540 176.117 -0.140 0.000 1.058 177 I CA 1.773 62.827 61.300 -0.409 0.000 1.320 177 I CB -0.965 36.428 38.000 -1.012 0.000 1.047 177 I HN 0.766 nan 8.210 nan 0.000 0.397 178 W N 1.178 122.329 121.300 -0.248 0.000 2.388 178 W HA -0.097 4.563 4.660 0.000 0.000 0.294 178 W C -0.207 176.278 176.519 -0.056 0.000 1.212 178 W CA -0.061 57.162 57.345 -0.203 0.000 1.271 178 W CB -1.781 27.466 29.460 -0.355 0.000 1.126 178 W HN 0.158 nan 8.180 nan 0.000 0.535 179 P HA -0.262 nan 4.420 nan 0.000 0.215 179 P C 1.472 178.894 177.300 0.203 0.000 1.153 179 P CA 2.017 65.235 63.100 0.197 0.000 0.853 179 P CB -0.474 31.221 31.700 -0.008 0.000 0.788 180 H N -0.709 118.365 119.070 0.006 0.000 2.489 180 H HA -0.060 4.496 4.556 0.000 0.000 0.293 180 H C 1.505 176.922 175.328 0.147 0.000 1.066 180 H CA 1.042 57.091 56.048 0.002 0.000 1.305 180 H CB -0.634 29.061 29.762 -0.111 0.000 1.386 180 H HN 0.052 nan 8.280 nan 0.000 0.551 181 I N 1.812 122.340 120.570 -0.068 0.000 2.400 181 I HA -0.143 4.027 4.170 0.000 0.000 0.248 181 I C 1.677 177.812 176.117 0.030 0.000 1.109 181 I CA 0.689 61.921 61.300 -0.112 0.000 1.425 181 I CB -0.713 37.295 38.000 0.013 0.000 1.094 181 I HN 0.143 nan 8.210 nan 0.000 0.425 182 D N -0.286 120.174 120.400 0.099 0.000 2.178 182 D HA -0.238 4.402 4.640 0.000 0.000 0.202 182 D C 1.904 178.265 176.300 0.101 0.000 0.974 182 D CA 0.761 54.809 54.000 0.080 0.000 0.841 182 D CB -0.314 40.557 40.800 0.118 0.000 0.953 182 D HN 0.438 nan 8.370 nan 0.000 0.478 183 W N 1.905 123.204 121.300 -0.002 0.000 2.342 183 W HA -0.172 4.489 4.660 0.000 0.000 0.297 183 W C 1.880 178.384 176.519 -0.025 0.000 1.213 183 W CA 1.158 58.501 57.345 -0.003 0.000 1.251 183 W CB -0.414 29.030 29.460 -0.027 0.000 1.136 183 W HN -0.083 nan 8.180 nan 0.000 0.526 184 L N -0.262 120.893 121.223 -0.113 0.000 2.079 184 L HA -0.263 4.077 4.340 0.000 0.000 0.210 184 L C 2.343 178.989 176.870 -0.374 0.000 1.081 184 L CA 1.968 56.603 54.840 -0.342 0.000 0.752 184 L CB -1.316 40.680 42.059 -0.105 0.000 0.896 184 L HN -0.042 nan 8.230 nan 0.000 0.433 185 T N -0.604 113.814 114.554 -0.228 0.000 2.937 185 T HA 0.046 4.396 4.350 0.000 0.000 0.260 185 T C 2.046 176.619 174.700 -0.211 0.000 1.051 185 T CA 0.848 62.832 62.100 -0.193 0.000 1.141 185 T CB -0.032 68.767 68.868 -0.114 0.000 0.879 185 T HN 0.388 nan 8.240 nan 0.000 0.459 186 A N 1.137 123.833 122.820 -0.207 0.000 1.908 186 A HA -0.072 4.248 4.320 0.000 0.000 0.218 186 A C 1.979 179.396 177.584 -0.279 0.000 1.181 186 A CA 1.405 53.327 52.037 -0.192 0.000 0.627 186 A CB -0.955 17.978 19.000 -0.112 0.000 0.818 186 A HN 0.460 nan 8.150 nan 0.000 0.445 187 F N 0.541 120.093 119.950 -0.662 0.000 2.128 187 F HA -0.090 4.437 4.527 0.000 0.000 0.295 187 F C 2.878 178.386 175.800 -0.487 0.000 1.100 187 F CA 1.750 59.341 58.000 -0.682 0.000 1.260 187 F CB -0.304 37.907 39.000 -1.314 0.000 1.009 187 F HN 0.267 nan 8.300 nan 0.000 0.476 188 S N 0.329 115.774 115.700 -0.425 0.000 2.382 188 S HA -0.178 4.292 4.470 0.000 0.000 0.228 188 S C 2.193 176.719 174.600 -0.124 0.000 1.027 188 S CA 1.578 59.583 58.200 -0.324 0.000 0.991 188 S CB -0.674 62.325 63.200 -0.334 0.000 0.823 188 S HN 0.434 nan 8.310 nan 0.000 0.469 189 I N 1.231 121.698 120.570 -0.172 0.000 2.142 189 I HA -0.168 4.002 4.170 0.000 0.000 0.240 189 I C 2.863 178.871 176.117 -0.181 0.000 1.078 189 I CA 1.720 62.942 61.300 -0.130 0.000 1.343 189 I CB -0.361 37.558 38.000 -0.134 0.000 1.046 189 I HN 0.337 nan 8.210 nan 0.000 0.405 190 R N 0.851 121.149 120.500 -0.337 0.000 2.120 190 R HA -0.188 4.152 4.340 0.000 0.000 0.234 190 R C 1.238 177.158 176.300 -0.633 0.000 1.123 190 R CA 1.761 57.547 56.100 -0.523 0.000 0.975 190 R CB -0.570 29.289 30.300 -0.735 0.000 0.866 190 R HN 0.322 nan 8.270 nan 0.000 0.446 191 Y N -0.190 120.006 120.300 -0.174 0.000 2.625 191 Y HA 0.378 4.928 4.550 0.000 0.000 0.285 191 Y C 0.961 176.956 175.900 0.159 0.000 1.168 191 Y CA -0.389 57.681 58.100 -0.050 0.000 1.250 191 Y CB 0.384 38.817 38.460 -0.045 0.000 1.130 191 Y HN 0.315 nan 8.280 nan 0.000 0.526 192 G N 1.692 110.597 108.800 0.175 0.000 2.272 192 G HA2 -0.336 3.624 3.960 0.000 0.000 0.280 192 G HA3 -0.336 3.624 3.960 0.000 0.000 0.280 192 G C -0.176 174.940 174.900 0.361 0.000 1.067 192 G CA 0.256 45.494 45.100 0.230 0.000 0.902 192 G HN 0.583 nan 8.290 nan 0.000 0.500 193 N N -2.453 116.440 118.700 0.322 0.000 2.468 193 N HA -0.163 4.577 4.740 0.000 0.000 0.274 193 N C 0.394 176.154 175.510 0.417 0.000 1.380 193 N CA 0.738 53.993 53.050 0.342 0.000 0.782 193 N CB -1.416 37.313 38.487 0.402 0.000 0.898 193 N HN 0.347 nan 8.380 nan 0.000 0.496 194 F N 2.581 122.489 119.950 -0.070 0.000 2.494 194 F HA -0.011 4.516 4.527 0.000 0.000 0.298 194 F C 1.570 177.107 175.800 -0.438 0.000 1.106 194 F CA 0.675 58.472 58.000 -0.338 0.000 1.452 194 F CB -0.284 38.348 39.000 -0.613 0.000 1.085 194 F HN 0.610 nan 8.300 nan 0.000 0.569 195 Y N -2.216 118.071 120.300 -0.021 0.000 2.403 195 Y HA -0.220 4.330 4.550 0.000 0.000 0.291 195 Y C 1.564 177.311 175.900 -0.256 0.000 1.143 195 Y CA 1.188 59.234 58.100 -0.090 0.000 1.257 195 Y CB -0.997 37.424 38.460 -0.065 0.000 0.984 195 Y HN 0.060 nan 8.280 nan 0.000 0.550 196 Y N -2.209 118.197 120.300 0.177 0.000 2.493 196 Y HA 0.184 4.734 4.550 0.000 0.000 0.275 196 Y C 0.659 176.518 175.900 -0.067 0.000 1.183 196 Y CA -0.914 57.290 58.100 0.173 0.000 1.258 196 Y CB 0.134 38.823 38.460 0.382 0.000 1.108 196 Y HN -0.071 nan 8.280 nan 0.000 0.521 197 C N 2.737 121.749 119.300 -0.480 0.000 2.373 197 C HA 0.238 4.698 4.460 0.000 0.000 0.354 197 C C -0.931 173.604 174.990 -0.759 0.000 1.249 197 C CA -2.149 56.103 59.018 -1.277 0.000 1.784 197 C CB 0.348 27.007 27.740 -1.802 0.000 2.408 197 C HN 0.304 nan 8.230 nan 0.000 0.542 198 P HA -0.095 nan 4.420 nan 0.000 0.216 198 P C 1.436 178.256 177.300 -0.800 0.000 1.150 198 P CA 1.728 64.351 63.100 -0.795 0.000 0.843 198 P CB -0.032 31.078 31.700 -0.983 0.000 0.787 199 W N -1.726 119.453 121.300 -0.202 0.000 2.518 199 W HA -0.064 4.596 4.660 0.000 0.000 0.273 199 W C 2.343 178.818 176.519 -0.073 0.000 1.247 199 W CA 0.850 58.213 57.345 0.030 0.000 1.288 199 W CB -1.335 28.089 29.460 -0.059 0.000 1.107 199 W HN 0.245 nan 8.180 nan 0.000 0.586 200 H N 0.228 119.156 119.070 -0.236 0.000 2.319 200 H HA -0.137 4.419 4.556 0.000 0.000 0.299 200 H C 2.265 177.471 175.328 -0.204 0.000 1.092 200 H CA 2.141 58.058 56.048 -0.219 0.000 1.302 200 H CB -0.381 29.184 29.762 -0.328 0.000 1.373 200 H HN 0.070 nan 8.280 nan 0.000 0.497 201 G N 0.018 108.661 108.800 -0.260 0.000 2.446 201 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 201 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 201 G C 1.511 176.189 174.900 -0.370 0.000 1.168 201 G CA 0.787 45.667 45.100 -0.367 0.000 0.771 201 G HN 0.317 nan 8.290 nan 0.000 0.551 202 F N 1.210 120.978 119.950 -0.302 0.000 2.095 202 F HA -0.065 4.462 4.527 0.000 0.000 0.298 202 F C 3.150 178.885 175.800 -0.109 0.000 1.104 202 F CA 1.459 59.324 58.000 -0.225 0.000 1.232 202 F CB -0.800 38.152 39.000 -0.080 0.000 0.987 202 F HN 0.173 nan 8.300 nan 0.000 0.475 203 S N 0.333 116.107 115.700 0.123 0.000 2.359 203 S HA -0.219 4.251 4.470 0.000 0.000 0.223 203 S C 2.143 176.667 174.600 -0.127 0.000 1.039 203 S CA 1.709 59.922 58.200 0.022 0.000 1.042 203 S CB -0.595 62.542 63.200 -0.105 0.000 0.915 203 S HN 0.294 nan 8.310 nan 0.000 0.439 204 I N 1.069 121.439 120.570 -0.334 0.000 2.286 204 I HA -0.115 4.055 4.170 0.000 0.000 0.248 204 I C 2.572 178.383 176.117 -0.509 0.000 1.115 204 I CA 1.063 62.049 61.300 -0.524 0.000 1.392 204 I CB -0.716 36.876 38.000 -0.680 0.000 1.065 204 I HN 0.417 nan 8.210 nan 0.000 0.418 205 G N 0.687 109.259 108.800 -0.381 0.000 2.421 205 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 205 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 205 G C 1.443 176.153 174.900 -0.316 0.000 1.171 205 G CA 0.569 45.455 45.100 -0.357 0.000 0.775 205 G HN 0.242 nan 8.290 nan 0.000 0.543 206 F N 1.660 121.515 119.950 -0.158 0.000 2.234 206 F HA 0.171 4.698 4.527 0.000 0.000 0.299 206 F C 2.950 178.763 175.800 0.021 0.000 1.087 206 F CA 0.618 58.518 58.000 -0.168 0.000 1.340 206 F CB -0.382 38.439 39.000 -0.298 0.000 1.031 206 F HN 0.243 nan 8.300 nan 0.000 0.500 207 A N -0.573 122.324 122.820 0.128 0.000 1.873 207 A HA -0.175 4.146 4.320 0.000 0.000 0.215 207 A C 1.990 179.753 177.584 0.299 0.000 1.186 207 A CA 1.297 53.425 52.037 0.152 0.000 0.616 207 A CB -1.220 17.803 19.000 0.038 0.000 0.823 207 A HN 0.334 nan 8.150 nan 0.000 0.442 208 Y N 0.295 120.644 120.300 0.081 0.000 2.224 208 Y HA -0.097 4.453 4.550 0.000 0.000 0.289 208 Y C 2.789 178.774 175.900 0.141 0.000 1.146 208 Y CA 0.373 58.524 58.100 0.085 0.000 1.182 208 Y CB -1.493 36.992 38.460 0.041 0.000 0.983 208 Y HN 0.313 nan 8.280 nan 0.000 0.524 209 G N -1.344 107.685 108.800 0.382 0.000 2.432 209 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 209 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 209 G C 1.823 176.964 174.900 0.403 0.000 1.135 209 G CA 1.155 46.539 45.100 0.473 0.000 0.767 209 G HN 0.455 nan 8.290 nan 0.000 0.550 210 C N 0.731 120.267 119.300 0.392 0.000 2.446 210 C HA 0.108 4.568 4.460 0.000 0.000 0.277 210 C C 3.251 178.387 174.990 0.244 0.000 1.275 210 C CA 0.640 59.826 59.018 0.281 0.000 1.727 210 C CB -1.060 26.835 27.740 0.258 0.000 2.010 210 C HN 0.495 nan 8.230 nan 0.000 0.486 211 G N 0.207 109.150 108.800 0.238 0.000 2.446 211 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 211 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 211 G C 1.626 176.621 174.900 0.158 0.000 1.168 211 G CA 0.839 46.055 45.100 0.193 0.000 0.771 211 G HN 0.543 nan 8.290 nan 0.000 0.551 212 L N -0.227 121.079 121.223 0.138 0.000 2.017 212 L HA 0.046 4.386 4.340 0.000 0.000 0.208 212 L C 2.863 179.765 176.870 0.054 0.000 1.073 212 L CA 1.017 55.909 54.840 0.088 0.000 0.745 212 L CB -0.155 41.951 42.059 0.079 0.000 0.894 212 L HN 0.211 nan 8.230 nan 0.000 0.432 213 L N -1.611 119.623 121.223 0.018 0.000 2.056 213 L HA -0.224 4.116 4.340 0.000 0.000 0.207 213 L C 2.420 179.350 176.870 0.100 0.000 1.078 213 L CA 0.915 55.708 54.840 -0.079 0.000 0.749 213 L CB -0.414 41.514 42.059 -0.219 0.000 0.901 213 L HN 0.287 nan 8.230 nan 0.000 0.433 214 F N 0.503 120.477 119.950 0.039 0.000 2.293 214 F HA -0.011 4.516 4.527 0.000 0.000 0.297 214 F C 2.406 178.245 175.800 0.064 0.000 1.089 214 F CA 0.644 58.694 58.000 0.083 0.000 1.377 214 F CB -0.611 38.449 39.000 0.099 0.000 1.051 214 F HN -0.006 nan 8.300 nan 0.000 0.511 215 A N 0.110 123.076 122.820 0.243 0.000 1.902 215 A HA -0.056 4.264 4.320 0.000 0.000 0.217 215 A C 2.484 180.153 177.584 0.142 0.000 1.181 215 A CA 1.936 54.047 52.037 0.123 0.000 0.623 215 A CB -1.283 17.773 19.000 0.093 0.000 0.818 215 A HN 0.328 nan 8.150 nan 0.000 0.443 216 A N -1.251 121.665 122.820 0.159 0.000 1.897 216 A HA -0.093 4.227 4.320 0.000 0.000 0.215 216 A C 2.093 179.797 177.584 0.199 0.000 1.181 216 A CA 2.011 54.168 52.037 0.199 0.000 0.620 216 A CB -0.792 18.206 19.000 -0.002 0.000 0.821 216 A HN 0.714 nan 8.150 nan 0.000 0.443 217 H N -0.283 118.816 119.070 0.049 0.000 2.333 217 H HA 0.033 4.589 4.556 0.000 0.000 0.302 217 H C 2.197 177.608 175.328 0.140 0.000 1.075 217 H CA 1.802 57.876 56.048 0.043 0.000 1.348 217 H CB -0.774 28.980 29.762 -0.013 0.000 1.393 217 H HN 0.298 nan 8.280 nan 0.000 0.509 218 G N 0.127 108.964 108.800 0.061 0.000 2.446 218 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 218 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 218 G C 1.934 176.785 174.900 -0.083 0.000 1.168 218 G CA 1.340 46.398 45.100 -0.070 0.000 0.771 218 G HN 0.626 nan 8.290 nan 0.000 0.551 219 A N -0.019 122.788 122.820 -0.022 0.000 1.933 219 A HA 0.008 4.328 4.320 0.000 0.000 0.218 219 A C 2.522 180.068 177.584 -0.064 0.000 1.175 219 A CA 2.408 54.422 52.037 -0.039 0.000 0.628 219 A CB -0.852 18.142 19.000 -0.011 0.000 0.814 219 A HN 0.309 nan 8.150 nan 0.000 0.444 220 T N 0.450 115.000 114.554 -0.007 0.000 2.708 220 T HA -0.098 4.252 4.350 0.000 0.000 0.266 220 T C 1.794 176.470 174.700 -0.041 0.000 1.037 220 T CA 1.439 63.539 62.100 -0.000 0.000 1.146 220 T CB -0.258 68.752 68.868 0.236 0.000 0.865 220 T HN 0.304 nan 8.240 nan 0.000 0.435 221 I N 1.313 121.835 120.570 -0.079 0.000 2.163 221 I HA -0.057 4.113 4.170 0.000 0.000 0.240 221 I C 2.396 178.483 176.117 -0.051 0.000 1.081 221 I CA 1.181 62.440 61.300 -0.067 0.000 1.353 221 I CB -1.449 36.472 38.000 -0.131 0.000 1.054 221 I HN 0.269 nan 8.210 nan 0.000 0.407 222 L N 0.729 121.909 121.223 -0.072 0.000 2.081 222 L HA -0.215 4.125 4.340 0.000 0.000 0.212 222 L C 2.658 179.488 176.870 -0.067 0.000 1.080 222 L CA 1.472 56.271 54.840 -0.068 0.000 0.754 222 L CB -0.809 41.206 42.059 -0.074 0.000 0.893 222 L HN 0.215 nan 8.230 nan 0.000 0.433 223 A N -0.136 122.639 122.820 -0.075 0.000 2.066 223 A HA -0.036 4.284 4.320 0.000 0.000 0.218 223 A C 1.767 179.353 177.584 0.002 0.000 1.157 223 A CA 1.347 53.336 52.037 -0.080 0.000 0.670 223 A CB -0.358 18.544 19.000 -0.164 0.000 0.804 223 A HN 0.346 nan 8.150 nan 0.000 0.453 224 V N -4.255 115.686 119.914 0.046 0.000 3.043 224 V HA 0.623 4.743 4.120 0.000 0.000 0.357 224 V C 1.521 177.701 176.094 0.142 0.000 1.372 224 V CA 0.220 62.648 62.300 0.213 0.000 1.214 224 V CB -0.734 31.206 31.823 0.195 0.000 1.224 224 V HN 0.368 nan 8.190 nan 0.000 0.507 225 A N 1.315 124.140 122.820 0.008 0.000 1.978 225 A HA -0.136 4.184 4.320 0.000 0.000 0.220 225 A C 2.325 179.836 177.584 -0.120 0.000 1.170 225 A CA 1.888 53.899 52.037 -0.044 0.000 0.636 225 A CB -0.484 18.472 19.000 -0.072 0.000 0.810 225 A HN 0.571 nan 8.150 nan 0.000 0.448 226 R N -1.725 118.615 120.500 -0.266 0.000 2.193 226 R HA -0.095 4.245 4.340 0.000 0.000 0.229 226 R C 0.193 176.124 176.300 -0.615 0.000 1.110 226 R CA 1.263 57.050 56.100 -0.522 0.000 0.988 226 R CB -0.258 29.571 30.300 -0.785 0.000 0.871 226 R HN 0.619 nan 8.270 nan 0.000 0.458 227 F N -0.846 119.085 119.950 -0.031 0.000 2.708 227 F HA 0.348 4.875 4.527 0.000 0.000 0.300 227 F C 1.204 176.993 175.800 -0.019 0.000 1.118 227 F CA -0.058 57.928 58.000 -0.023 0.000 1.307 227 F CB 0.845 39.832 39.000 -0.022 0.000 0.986 227 F HN 0.030 nan 8.300 nan 0.000 0.522 228 G N 0.590 109.431 108.800 0.068 0.000 2.176 228 G HA2 -0.285 3.675 3.960 0.000 0.000 0.252 228 G HA3 -0.285 3.675 3.960 0.000 0.000 0.252 228 G C 1.422 176.360 174.900 0.063 0.000 1.024 228 G CA 0.206 45.333 45.100 0.044 0.000 0.755 228 G HN 0.681 nan 8.290 nan 0.000 0.507 229 G N 1.102 109.954 108.800 0.086 0.000 2.462 229 G HA2 -0.135 3.825 3.960 0.000 0.000 0.220 229 G HA3 -0.135 3.825 3.960 0.000 0.000 0.220 229 G C 1.450 176.387 174.900 0.061 0.000 1.121 229 G CA 1.581 46.731 45.100 0.082 0.000 0.758 229 G HN 0.775 nan 8.290 nan 0.000 0.559 230 D N 0.864 121.285 120.400 0.035 0.000 2.263 230 D HA -0.121 4.519 4.640 0.000 0.000 0.208 230 D C 1.150 177.468 176.300 0.029 0.000 0.971 230 D CA 0.301 54.317 54.000 0.026 0.000 0.867 230 D CB -0.362 40.439 40.800 0.002 0.000 0.929 230 D HN 0.253 nan 8.370 nan 0.000 0.492 231 R N 1.335 121.850 120.500 0.025 0.000 3.710 231 R HA 0.171 4.512 4.340 0.000 0.000 0.201 231 R C 0.667 176.980 176.300 0.022 0.000 1.641 231 R CA -0.049 56.060 56.100 0.015 0.000 1.390 231 R CB 0.069 30.375 30.300 0.010 0.000 1.341 231 R HN 0.318 nan 8.270 nan 0.000 0.728 232 E N 1.187 121.401 120.200 0.023 0.000 2.107 232 E HA -0.121 4.229 4.350 0.000 0.000 0.191 232 E C 1.694 178.298 176.600 0.006 0.000 0.982 232 E CA 0.694 57.119 56.400 0.041 0.000 0.809 232 E CB 0.215 29.947 29.700 0.054 0.000 0.756 232 E HN 0.375 nan 8.360 nan 0.000 0.459 233 I N 1.338 121.893 120.570 -0.026 0.000 2.151 233 I HA -0.251 3.919 4.170 0.000 0.000 0.243 233 I C 1.848 177.956 176.117 -0.015 0.000 1.080 233 I CA 1.626 62.905 61.300 -0.035 0.000 1.339 233 I CB -0.976 36.998 38.000 -0.044 0.000 1.039 233 I HN 0.062 nan 8.210 nan 0.000 0.409 234 E N 0.132 120.328 120.200 -0.006 0.000 2.371 234 E HA -0.087 4.263 4.350 0.000 0.000 0.194 234 E C 2.093 178.700 176.600 0.010 0.000 1.012 234 E CA 0.233 56.633 56.400 -0.000 0.000 0.860 234 E CB -0.081 29.619 29.700 -0.000 0.000 0.811 234 E HN 0.403 nan 8.360 nan 0.000 0.502 235 Q N -0.266 119.546 119.800 0.021 0.000 2.311 235 Q HA 0.027 4.367 4.340 0.000 0.000 0.203 235 Q C 1.982 177.999 176.000 0.028 0.000 0.954 235 Q CA 0.599 56.420 55.803 0.030 0.000 0.885 235 Q CB 0.259 29.027 28.738 0.049 0.000 0.963 235 Q HN 0.413 nan 8.270 nan 0.000 0.471 236 I N 0.712 121.295 120.570 0.022 0.000 2.141 236 I HA -0.222 3.948 4.170 0.000 0.000 0.236 236 I C 2.310 178.432 176.117 0.007 0.000 1.071 236 I CA 1.779 63.089 61.300 0.016 0.000 1.345 236 I CB -0.430 37.571 38.000 0.002 0.000 1.066 236 I HN 0.198 nan 8.210 nan 0.000 0.406 237 T N -2.860 111.694 114.554 0.000 0.000 3.085 237 T HA -0.085 4.265 4.350 0.000 0.000 0.263 237 T C 0.391 175.092 174.700 0.002 0.000 1.127 237 T CA 0.615 62.714 62.100 -0.002 0.000 1.103 237 T CB -0.144 68.720 68.868 -0.007 0.000 0.921 237 T HN 0.184 nan 8.240 nan 0.000 0.510 238 D N 0.779 121.182 120.400 0.005 0.000 2.668 238 D HA 0.179 4.819 4.640 0.000 0.000 0.247 238 D C -0.426 175.880 176.300 0.010 0.000 1.268 238 D CA -0.514 53.490 54.000 0.006 0.000 0.842 238 D CB 0.495 41.298 40.800 0.005 0.000 1.399 238 D HN 0.215 nan 8.370 nan 0.000 0.530 239 R N 1.293 121.799 120.500 0.010 0.000 2.474 239 R HA 0.244 4.584 4.340 0.000 0.000 0.290 239 R C 0.164 176.467 176.300 0.005 0.000 0.918 239 R CA 0.908 57.013 56.100 0.009 0.000 1.130 239 R CB 0.076 30.380 30.300 0.006 0.000 0.881 239 R HN 0.390 nan 8.270 nan 0.000 0.416 240 G N 1.035 109.839 108.800 0.005 0.000 2.788 240 G HA2 0.128 4.088 3.960 0.000 0.000 0.293 240 G HA3 0.128 4.088 3.960 0.000 0.000 0.293 240 G C 0.387 175.268 174.900 -0.031 0.000 1.305 240 G CA -0.221 44.879 45.100 0.000 0.000 1.005 240 G HN 0.560 nan 8.290 nan 0.000 0.496 241 T N -0.367 114.155 114.554 -0.053 0.000 2.929 241 T HA -0.054 4.296 4.350 0.000 0.000 0.271 241 T C 2.515 177.067 174.700 -0.246 0.000 1.085 241 T CA 2.401 64.405 62.100 -0.160 0.000 1.125 241 T CB -0.539 68.204 68.868 -0.208 0.000 0.874 241 T HN 0.678 nan 8.240 nan 0.000 0.494 242 A N 1.059 123.810 122.820 -0.115 0.000 1.841 242 A HA -0.073 4.247 4.320 0.000 0.000 0.216 242 A C 2.500 180.050 177.584 -0.056 0.000 1.199 242 A CA 2.343 54.351 52.037 -0.049 0.000 0.621 242 A CB -1.228 17.833 19.000 0.101 0.000 0.835 242 A HN 0.769 nan 8.150 nan 0.000 0.445 243 V N -2.247 117.659 119.914 -0.013 0.000 3.380 243 V HA -0.062 4.058 4.120 0.000 0.000 0.268 243 V C 1.627 177.701 176.094 -0.032 0.000 1.168 243 V CA 1.892 64.194 62.300 0.004 0.000 1.156 243 V CB -0.825 31.019 31.823 0.034 0.000 0.785 243 V HN 0.588 nan 8.190 nan 0.000 0.487 244 E N 1.001 121.154 120.200 -0.077 0.000 2.076 244 E HA -0.088 4.262 4.350 0.000 0.000 0.190 244 E C 2.393 178.899 176.600 -0.157 0.000 0.979 244 E CA 1.136 57.475 56.400 -0.102 0.000 0.807 244 E CB -0.116 29.518 29.700 -0.109 0.000 0.761 244 E HN 0.597 nan 8.360 nan 0.000 0.454 245 R N 0.653 121.033 120.500 -0.201 0.000 2.115 245 R HA 0.011 4.351 4.340 0.000 0.000 0.226 245 R C 2.350 178.557 176.300 -0.155 0.000 1.100 245 R CA 0.873 56.826 56.100 -0.246 0.000 0.980 245 R CB -0.196 29.905 30.300 -0.332 0.000 0.875 245 R HN 0.069 nan 8.270 nan 0.000 0.445 246 A N 1.483 124.264 122.820 -0.065 0.000 1.902 246 A HA -0.109 4.211 4.320 0.000 0.000 0.217 246 A C 2.373 180.054 177.584 0.162 0.000 1.181 246 A CA 1.704 53.781 52.037 0.067 0.000 0.623 246 A CB -0.580 18.483 19.000 0.105 0.000 0.818 246 A HN 0.374 nan 8.150 nan 0.000 0.443 247 A N -0.322 122.524 122.820 0.043 0.000 1.873 247 A HA 0.013 4.333 4.320 0.000 0.000 0.215 247 A C 2.139 179.662 177.584 -0.101 0.000 1.186 247 A CA 1.426 53.479 52.037 0.027 0.000 0.616 247 A CB -0.587 18.404 19.000 -0.016 0.000 0.823 247 A HN 0.458 nan 8.150 nan 0.000 0.442 248 L N -1.886 119.151 121.223 -0.311 0.000 2.201 248 L HA -0.108 4.232 4.340 0.000 0.000 0.212 248 L C 2.415 178.740 176.870 -0.908 0.000 1.105 248 L CA 1.147 55.524 54.840 -0.772 0.000 0.775 248 L CB -0.519 40.906 42.059 -1.057 0.000 0.913 248 L HN 0.525 nan 8.230 nan 0.000 0.440 249 F N 0.187 119.771 119.950 -0.610 0.000 2.069 249 F HA -0.261 4.266 4.527 0.000 0.000 0.298 249 F C 2.004 177.529 175.800 -0.459 0.000 1.113 249 F CA 1.727 59.415 58.000 -0.521 0.000 1.214 249 F CB -0.419 38.252 39.000 -0.548 0.000 0.978 249 F HN -0.035 nan 8.300 nan 0.000 0.474 250 W N 0.413 121.637 121.300 -0.126 0.000 2.436 250 W HA 0.002 4.662 4.660 0.000 0.000 0.284 250 W C 2.758 179.114 176.519 -0.273 0.000 1.225 250 W CA 1.111 58.332 57.345 -0.207 0.000 1.271 250 W CB -0.435 28.948 29.460 -0.129 0.000 1.114 250 W HN -0.092 nan 8.180 nan 0.000 0.559 251 R N -0.436 120.041 120.500 -0.039 0.000 2.092 251 R HA -0.174 4.166 4.340 0.000 0.000 0.231 251 R C 1.799 178.187 176.300 0.145 0.000 1.119 251 R CA 1.781 57.895 56.100 0.022 0.000 0.970 251 R CB -0.543 29.765 30.300 0.013 0.000 0.864 251 R HN 0.132 nan 8.270 nan 0.000 0.440 252 W N -0.039 121.165 121.300 -0.160 0.000 2.658 252 W HA 0.099 4.759 4.660 0.000 0.000 0.263 252 W C 1.917 178.292 176.519 -0.240 0.000 1.274 252 W CA 0.634 57.870 57.345 -0.182 0.000 1.343 252 W CB -0.745 28.591 29.460 -0.205 0.000 1.106 252 W HN 0.102 nan 8.180 nan 0.000 0.615 253 T N 1.059 115.525 114.554 -0.147 0.000 2.781 253 T HA -0.047 4.303 4.350 0.000 0.000 0.252 253 T C 1.766 176.424 174.700 -0.069 0.000 1.039 253 T CA 1.603 63.562 62.100 -0.236 0.000 1.147 253 T CB -0.348 68.179 68.868 -0.569 0.000 0.865 253 T HN 0.211 nan 8.240 nan 0.000 0.423 254 I N -1.969 118.585 120.570 -0.026 0.000 4.057 254 I HA 0.575 4.745 4.170 0.000 0.000 0.334 254 I C 1.616 177.806 176.117 0.122 0.000 1.308 254 I CA 0.406 61.727 61.300 0.035 0.000 1.125 254 I CB 0.251 38.236 38.000 -0.025 0.000 1.034 254 I HN 0.451 nan 8.210 nan 0.000 0.401 255 G N 2.184 111.051 108.800 0.111 0.000 2.259 255 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 255 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 255 G C 0.061 175.144 174.900 0.305 0.000 1.001 255 G CA 0.181 45.409 45.100 0.213 0.000 0.627 255 G HN 0.610 nan 8.290 nan 0.000 0.501 256 F N 0.960 120.961 119.950 0.084 0.000 2.691 256 F HA 0.844 5.371 4.527 0.000 0.000 0.334 256 F C -0.567 175.273 175.800 0.067 0.000 1.107 256 F CA -1.408 56.637 58.000 0.074 0.000 0.991 256 F CB 1.085 40.125 39.000 0.067 0.000 1.400 256 F HN 0.379 nan 8.300 nan 0.000 0.503 257 N N 0.497 119.253 118.700 0.094 0.000 2.598 257 N HA 0.592 5.332 4.740 0.000 0.000 0.263 257 N C -1.571 173.964 175.510 0.042 0.000 1.254 257 N CA -0.689 52.330 53.050 -0.053 0.000 0.863 257 N CB 2.075 40.569 38.487 0.012 0.000 1.586 257 N HN 1.073 nan 8.380 nan 0.000 0.491 258 A N 0.653 123.435 122.820 -0.064 0.000 2.301 258 A HA 0.729 5.049 4.320 0.000 0.000 0.287 258 A C 0.591 178.195 177.584 0.033 0.000 1.274 258 A CA 0.109 52.158 52.037 0.020 0.000 0.865 258 A CB -0.041 18.895 19.000 -0.106 0.000 1.324 258 A HN 0.879 nan 8.150 nan 0.000 0.508 259 T N -3.294 111.291 114.554 0.052 0.000 2.919 259 T HA 0.459 4.810 4.350 0.000 0.000 0.282 259 T C 0.853 175.571 174.700 0.030 0.000 1.020 259 T CA 0.059 62.184 62.100 0.041 0.000 0.994 259 T CB 0.641 69.540 68.868 0.053 0.000 1.180 259 T HN 0.547 nan 8.240 nan 0.000 0.566 260 I N 0.349 120.953 120.570 0.056 0.000 2.546 260 I HA 0.054 4.224 4.170 0.000 0.000 0.255 260 I C 2.317 178.534 176.117 0.167 0.000 1.163 260 I CA 1.386 62.745 61.300 0.099 0.000 1.457 260 I CB -0.548 37.526 38.000 0.124 0.000 1.092 260 I HN 0.909 nan 8.210 nan 0.000 0.434 261 E N -0.317 119.954 120.200 0.119 0.000 2.086 261 E HA -0.167 4.183 4.350 0.000 0.000 0.190 261 E C 2.268 178.937 176.600 0.115 0.000 0.975 261 E CA 1.136 57.615 56.400 0.132 0.000 0.813 261 E CB -0.107 29.621 29.700 0.047 0.000 0.768 261 E HN 0.582 nan 8.360 nan 0.000 0.457 262 S N 0.152 115.903 115.700 0.084 0.000 2.402 262 S HA -0.097 4.373 4.470 0.000 0.000 0.229 262 S C 2.119 176.828 174.600 0.181 0.000 1.021 262 S CA 0.906 59.177 58.200 0.119 0.000 0.974 262 S CB -0.218 63.076 63.200 0.157 0.000 0.800 262 S HN 0.192 nan 8.310 nan 0.000 0.484 263 V N 2.036 121.956 119.914 0.011 0.000 2.720 263 V HA -0.171 3.949 4.120 0.000 0.000 0.256 263 V C 2.066 177.933 176.094 -0.378 0.000 1.082 263 V CA 2.084 64.260 62.300 -0.208 0.000 1.101 263 V CB -0.864 30.680 31.823 -0.464 0.000 0.693 263 V HN 0.666 nan 8.190 nan 0.000 0.479 264 H N -0.586 118.413 119.070 -0.119 0.000 2.470 264 H HA 0.076 4.632 4.556 0.000 0.000 0.289 264 H C 2.450 177.811 175.328 0.056 0.000 1.033 264 H CA 1.153 57.142 56.048 -0.099 0.000 1.331 264 H CB 0.036 29.733 29.762 -0.108 0.000 1.414 264 H HN 0.349 nan 8.280 nan 0.000 0.545 265 R N -0.231 120.362 120.500 0.155 0.000 2.062 265 R HA -0.149 4.191 4.340 0.000 0.000 0.231 265 R C 1.686 178.172 176.300 0.310 0.000 1.136 265 R CA 1.497 57.700 56.100 0.172 0.000 0.948 265 R CB -0.557 29.761 30.300 0.029 0.000 0.845 265 R HN 0.375 nan 8.270 nan 0.000 0.430 266 W N 0.784 122.138 121.300 0.091 0.000 2.321 266 W HA -0.135 4.525 4.660 0.000 0.000 0.306 266 W C 2.458 179.043 176.519 0.111 0.000 1.217 266 W CA 1.500 58.917 57.345 0.120 0.000 1.257 266 W CB -0.757 28.638 29.460 -0.108 0.000 1.145 266 W HN 0.284 nan 8.180 nan 0.000 0.509 267 G N -0.979 107.958 108.800 0.229 0.000 2.421 267 G HA2 -0.322 3.638 3.960 0.000 0.000 0.216 267 G HA3 -0.322 3.638 3.960 0.000 0.000 0.216 267 G C 1.105 176.169 174.900 0.273 0.000 1.171 267 G CA 0.945 46.107 45.100 0.104 0.000 0.775 267 G HN 0.372 nan 8.290 nan 0.000 0.543 268 W N 0.568 121.963 121.300 0.158 0.000 2.363 268 W HA 0.009 4.669 4.660 0.000 0.000 0.296 268 W C 2.093 178.765 176.519 0.256 0.000 1.212 268 W CA 1.297 58.752 57.345 0.184 0.000 1.260 268 W CB -0.306 29.264 29.460 0.183 0.000 1.131 268 W HN 0.121 nan 8.180 nan 0.000 0.530 269 F N -0.121 120.085 119.950 0.428 0.000 2.084 269 F HA -0.152 4.375 4.527 0.000 0.000 0.296 269 F C 2.029 177.914 175.800 0.142 0.000 1.111 269 F CA 1.717 59.878 58.000 0.268 0.000 1.224 269 F CB -1.325 37.868 39.000 0.321 0.000 0.991 269 F HN -0.173 nan 8.300 nan 0.000 0.471 270 F N 0.367 120.284 119.950 -0.054 0.000 2.126 270 F HA -0.201 4.326 4.527 0.000 0.000 0.299 270 F C 3.085 178.766 175.800 -0.199 0.000 1.096 270 F CA 1.656 59.595 58.000 -0.101 0.000 1.255 270 F CB -1.447 37.681 39.000 0.214 0.000 0.997 270 F HN 0.143 nan 8.300 nan 0.000 0.479 271 S N -0.037 115.682 115.700 0.032 0.000 2.345 271 S HA -0.183 4.287 4.470 0.000 0.000 0.220 271 S C 2.190 176.647 174.600 -0.240 0.000 1.031 271 S CA 1.176 59.334 58.200 -0.069 0.000 0.996 271 S CB -0.678 62.480 63.200 -0.069 0.000 0.882 271 S HN 0.285 nan 8.310 nan 0.000 0.445 272 L N 1.359 122.329 121.223 -0.421 0.000 2.043 272 L HA -0.064 4.276 4.340 0.000 0.000 0.212 272 L C 2.361 178.955 176.870 -0.460 0.000 1.075 272 L CA 1.934 56.480 54.840 -0.489 0.000 0.752 272 L CB -0.486 41.147 42.059 -0.711 0.000 0.891 272 L HN 0.331 nan 8.230 nan 0.000 0.432 273 M N -1.541 117.624 119.600 -0.725 0.000 2.319 273 M HA -0.084 4.396 4.480 0.000 0.000 0.265 273 M C 2.219 178.116 176.300 -0.672 0.000 1.068 273 M CA 0.962 55.668 55.300 -0.991 0.000 1.118 273 M CB -0.989 30.292 32.600 -2.198 0.000 1.395 273 M HN 0.165 nan 8.290 nan 0.000 0.435 274 V N 0.189 119.852 119.914 -0.419 0.000 2.324 274 V HA -0.297 3.823 4.120 0.000 0.000 0.250 274 V C 2.553 178.513 176.094 -0.222 0.000 1.060 274 V CA 1.466 63.659 62.300 -0.179 0.000 1.042 274 V CB -0.618 31.155 31.823 -0.084 0.000 0.650 274 V HN 0.403 nan 8.190 nan 0.000 0.450 275 M N -1.188 118.287 119.600 -0.209 0.000 2.287 275 M HA -0.001 4.479 4.480 0.000 0.000 0.266 275 M C 2.227 178.470 176.300 -0.095 0.000 1.079 275 M CA 1.160 56.362 55.300 -0.163 0.000 1.146 275 M CB -0.637 31.950 32.600 -0.022 0.000 1.374 275 M HN 0.267 nan 8.290 nan 0.000 0.435 276 V N 0.061 119.902 119.914 -0.121 0.000 2.270 276 V HA -0.215 3.905 4.120 0.000 0.000 0.245 276 V C 2.424 178.489 176.094 -0.047 0.000 1.043 276 V CA 1.879 64.139 62.300 -0.067 0.000 1.014 276 V CB -0.763 30.965 31.823 -0.158 0.000 0.645 276 V HN 0.415 nan 8.190 nan 0.000 0.447 277 S N 0.217 115.860 115.700 -0.095 0.000 2.382 277 S HA -0.171 4.300 4.470 0.000 0.000 0.228 277 S C 2.165 176.835 174.600 0.117 0.000 1.027 277 S CA 1.412 59.655 58.200 0.072 0.000 0.991 277 S CB -0.468 62.808 63.200 0.127 0.000 0.823 277 S HN 0.649 nan 8.310 nan 0.000 0.469 278 A N 1.549 124.344 122.820 -0.042 0.000 1.898 278 A HA -0.048 4.272 4.320 0.000 0.000 0.216 278 A C 2.320 179.941 177.584 0.062 0.000 1.181 278 A CA 1.733 53.702 52.037 -0.114 0.000 0.620 278 A CB -0.866 17.763 19.000 -0.619 0.000 0.819 278 A HN 0.461 nan 8.150 nan 0.000 0.442 279 S N -0.107 115.667 115.700 0.123 0.000 2.370 279 S HA -0.149 4.321 4.470 0.000 0.000 0.226 279 S C 1.869 176.540 174.600 0.118 0.000 1.033 279 S CA 1.459 59.794 58.200 0.225 0.000 1.011 279 S CB -0.640 62.730 63.200 0.284 0.000 0.852 279 S HN 0.327 nan 8.310 nan 0.000 0.457 280 V N 1.959 121.890 119.914 0.028 0.000 2.287 280 V HA -0.174 3.946 4.120 0.000 0.000 0.248 280 V C 2.704 178.637 176.094 -0.270 0.000 1.053 280 V CA 2.040 64.230 62.300 -0.183 0.000 1.027 280 V CB -1.589 29.998 31.823 -0.393 0.000 0.646 280 V HN 0.604 nan 8.190 nan 0.000 0.447 281 G N -0.126 108.613 108.800 -0.102 0.000 2.442 281 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 281 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 281 G C 1.456 176.417 174.900 0.102 0.000 1.141 281 G CA 0.820 45.939 45.100 0.032 0.000 0.763 281 G HN 0.400 nan 8.290 nan 0.000 0.554 282 I N 0.523 121.194 120.570 0.170 0.000 2.353 282 I HA 0.025 4.195 4.170 0.000 0.000 0.248 282 I C 2.734 178.927 176.117 0.127 0.000 1.119 282 I CA 0.641 62.074 61.300 0.223 0.000 1.417 282 I CB -0.816 37.341 38.000 0.261 0.000 1.078 282 I HN 0.174 nan 8.210 nan 0.000 0.421 283 L N -0.110 121.155 121.223 0.070 0.000 2.093 283 L HA -0.163 4.177 4.340 0.000 0.000 0.208 283 L C 2.498 179.370 176.870 0.004 0.000 1.085 283 L CA 1.026 55.893 54.840 0.045 0.000 0.755 283 L CB -0.352 41.732 42.059 0.043 0.000 0.904 283 L HN 0.184 nan 8.230 nan 0.000 0.435 284 L N -0.975 120.242 121.223 -0.010 0.000 2.217 284 L HA -0.054 4.286 4.340 0.000 0.000 0.211 284 L C 0.848 177.679 176.870 -0.065 0.000 1.107 284 L CA 0.358 55.208 54.840 0.017 0.000 0.783 284 L CB -0.446 41.602 42.059 -0.018 0.000 0.919 284 L HN 0.133 nan 8.230 nan 0.000 0.442 285 T N 0.016 114.555 114.554 -0.024 0.000 2.814 285 T HA 0.352 4.702 4.350 0.000 0.000 0.297 285 T C 1.055 175.504 174.700 -0.418 0.000 0.956 285 T CA 0.702 62.667 62.100 -0.225 0.000 1.123 285 T CB 1.210 70.025 68.868 -0.089 0.000 0.902 285 T HN 0.552 nan 8.240 nan 0.000 0.528 286 G N 3.778 112.296 108.800 -0.469 0.000 2.498 286 G HA2 -0.371 3.589 3.960 0.000 0.000 0.229 286 G HA3 -0.371 3.589 3.960 0.000 0.000 0.229 286 G C 1.360 176.149 174.900 -0.185 0.000 1.156 286 G CA 0.670 45.669 45.100 -0.169 0.000 0.680 286 G HN 0.701 nan 8.290 nan 0.000 0.512 287 T N 0.146 114.498 114.554 -0.336 0.000 2.622 287 T HA 0.063 4.413 4.350 0.000 0.000 0.266 287 T C 1.755 175.958 174.700 -0.828 0.000 1.047 287 T CA 2.030 63.706 62.100 -0.706 0.000 1.159 287 T CB -0.240 67.999 68.868 -1.048 0.000 0.863 287 T HN 0.398 nan 8.240 nan 0.000 0.422 288 F N -0.316 119.562 119.950 -0.120 0.000 2.831 288 F HA 0.448 4.975 4.527 0.000 0.000 0.334 288 F C -0.005 175.664 175.800 -0.218 0.000 1.071 288 F CA -0.949 56.975 58.000 -0.127 0.000 1.172 288 F CB 0.716 39.654 39.000 -0.103 0.000 1.054 288 F HN -0.144 nan 8.300 nan 0.000 0.572 289 V N 0.399 120.147 119.914 -0.276 0.000 2.577 289 V HA 0.310 4.430 4.120 0.000 0.000 0.303 289 V C -0.123 175.713 176.094 -0.430 0.000 1.042 289 V CA -0.616 61.361 62.300 -0.539 0.000 0.872 289 V CB 2.151 33.100 31.823 -1.457 0.000 0.998 289 V HN -0.142 nan 8.190 nan 0.000 0.423 290 D N 2.256 122.525 120.400 -0.218 0.000 2.323 290 D HA 0.071 4.711 4.640 0.000 0.000 0.218 290 D C 0.497 176.788 176.300 -0.014 0.000 0.973 290 D CA 0.983 54.960 54.000 -0.037 0.000 0.890 290 D CB 0.464 41.258 40.800 -0.009 0.000 1.011 290 D HN 0.512 nan 8.370 nan 0.000 0.499 291 N N -0.194 118.462 118.700 -0.073 0.000 2.558 291 N HA 0.026 4.766 4.740 0.000 0.000 0.285 291 N C -0.123 175.482 175.510 0.158 0.000 1.112 291 N CA -0.356 52.736 53.050 0.069 0.000 0.857 291 N CB 0.270 38.815 38.487 0.098 0.000 1.376 291 N HN -0.034 nan 8.380 nan 0.000 0.526 292 W N 1.831 123.284 121.300 0.254 0.000 2.388 292 W HA -0.108 4.553 4.660 0.000 0.000 0.294 292 W C 1.778 178.527 176.519 0.384 0.000 1.212 292 W CA 0.423 57.948 57.345 0.299 0.000 1.271 292 W CB -0.226 29.368 29.460 0.223 0.000 1.126 292 W HN 0.662 nan 8.180 nan 0.000 0.535 293 Y N 0.724 121.264 120.300 0.400 0.000 2.165 293 Y HA -0.269 4.281 4.550 0.000 0.000 0.286 293 Y C 2.065 178.013 175.900 0.081 0.000 1.155 293 Y CA 1.845 59.967 58.100 0.036 0.000 1.164 293 Y CB -0.732 37.622 38.460 -0.176 0.000 0.978 293 Y HN -0.131 nan 8.280 nan 0.000 0.513 294 L N -1.597 119.652 121.223 0.043 0.000 2.156 294 L HA -0.178 4.162 4.340 0.000 0.000 0.208 294 L C 2.287 179.167 176.870 0.018 0.000 1.095 294 L CA 1.306 56.104 54.840 -0.070 0.000 0.770 294 L CB -0.716 41.370 42.059 0.045 0.000 0.914 294 L HN 0.472 nan 8.230 nan 0.000 0.439 295 W N 0.228 121.531 121.300 0.006 0.000 2.335 295 W HA -0.266 4.394 4.660 0.000 0.000 0.311 295 W C 2.596 179.204 176.519 0.149 0.000 1.213 295 W CA 1.642 59.043 57.345 0.094 0.000 1.274 295 W CB -0.437 29.145 29.460 0.203 0.000 1.148 295 W HN 0.090 nan 8.180 nan 0.000 0.498 296 C N -0.546 118.975 119.300 0.369 0.000 2.432 296 C HA -0.200 4.260 4.460 0.000 0.000 0.277 296 C C 2.799 177.712 174.990 -0.129 0.000 1.249 296 C CA 1.389 60.498 59.018 0.151 0.000 1.725 296 C CB -1.361 26.601 27.740 0.370 0.000 2.028 296 C HN 0.253 nan 8.230 nan 0.000 0.477 297 V N 1.382 121.114 119.914 -0.303 0.000 2.324 297 V HA -0.311 3.809 4.120 0.000 0.000 0.250 297 V C 2.465 178.397 176.094 -0.270 0.000 1.060 297 V CA 2.419 64.508 62.300 -0.352 0.000 1.042 297 V CB -0.760 30.763 31.823 -0.500 0.000 0.650 297 V HN 0.623 nan 8.190 nan 0.000 0.450 298 K N -0.848 119.368 120.400 -0.306 0.000 2.103 298 K HA -0.210 4.110 4.320 0.000 0.000 0.207 298 K C 1.879 178.179 176.600 -0.500 0.000 1.048 298 K CA 1.694 57.732 56.287 -0.415 0.000 0.930 298 K CB -0.138 32.045 32.500 -0.529 0.000 0.716 298 K HN 0.569 nan 8.250 nan 0.000 0.444 299 H N -1.676 117.177 119.070 -0.362 0.000 2.549 299 H HA 0.175 4.731 4.556 0.000 0.000 0.279 299 H C 0.905 176.092 175.328 -0.234 0.000 1.018 299 H CA 0.736 56.568 56.048 -0.359 0.000 1.175 299 H CB 1.240 30.633 29.762 -0.614 0.000 1.485 299 H HN 0.576 nan 8.280 nan 0.000 0.543 300 G N 0.460 109.195 108.800 -0.107 0.000 2.175 300 G HA2 -0.336 3.624 3.960 0.000 0.000 0.244 300 G HA3 -0.336 3.624 3.960 0.000 0.000 0.244 300 G C 1.405 176.274 174.900 -0.051 0.000 0.982 300 G CA 0.529 45.583 45.100 -0.077 0.000 0.641 300 G HN 0.552 nan 8.290 nan 0.000 0.527 301 A N 0.176 122.975 122.820 -0.035 0.000 1.975 301 A HA 0.713 5.033 4.320 0.000 0.000 0.215 301 A C 1.850 179.469 177.584 0.057 0.000 1.170 301 A CA 1.779 53.824 52.037 0.014 0.000 0.656 301 A CB -0.390 18.638 19.000 0.046 0.000 0.821 301 A HN 2.125 nan 8.150 nan 0.000 0.449 302 A N 1.740 124.590 122.820 0.049 0.000 2.511 302 A HA 0.471 4.791 4.320 0.000 0.000 0.242 302 A C -1.688 175.932 177.584 0.061 0.000 1.069 302 A CA -0.776 51.333 52.037 0.119 0.000 0.763 302 A CB -0.477 18.453 19.000 -0.116 0.000 1.001 302 A HN 0.411 nan 8.150 nan 0.000 0.498 303 P HA 0.458 nan 4.420 nan 0.000 0.274 303 P C -1.027 176.087 177.300 -0.311 0.000 1.237 303 P CA -0.079 62.961 63.100 -0.101 0.000 0.793 303 P CB 1.007 32.687 31.700 -0.034 0.000 0.977 304 D N -0.451 119.614 120.400 -0.557 0.000 2.661 304 D HA 0.509 5.149 4.640 0.000 0.000 0.228 304 D C -1.667 174.201 176.300 -0.720 0.000 1.183 304 D CA -0.371 53.293 54.000 -0.560 0.000 0.844 304 D CB 1.081 41.764 40.800 -0.194 0.000 1.555 304 D HN 0.205 nan 8.370 nan 0.000 0.453 305 Y N 0.399 120.733 120.300 0.056 0.000 2.512 305 Y HA 0.517 5.067 4.550 0.000 0.000 0.348 305 Y C -1.755 174.175 175.900 0.050 0.000 0.990 305 Y CA -2.002 56.127 58.100 0.049 0.000 1.033 305 Y CB 0.624 39.111 38.460 0.045 0.000 1.259 305 Y HN 0.195 nan 8.280 nan 0.000 0.461 306 P HA 0.157 nan 4.420 nan 0.000 0.266 306 P C -0.570 176.824 177.300 0.157 0.000 1.186 306 P CA -0.163 63.021 63.100 0.140 0.000 0.767 306 P CB 0.442 32.220 31.700 0.130 0.000 0.820 307 A N 1.817 124.705 122.820 0.112 0.000 2.483 307 A HA 0.131 4.451 4.320 0.000 0.000 0.238 307 A C 0.299 177.968 177.584 0.143 0.000 1.070 307 A CA 0.116 52.219 52.037 0.110 0.000 0.770 307 A CB -0.278 18.758 19.000 0.060 0.000 1.008 307 A HN 0.770 nan 8.150 nan 0.000 0.497 308 Y N 2.256 122.571 120.300 0.025 0.000 2.583 308 Y HA 0.380 4.930 4.550 0.000 0.000 0.270 308 Y C 0.547 176.452 175.900 0.009 0.000 1.113 308 Y CA 0.122 58.230 58.100 0.014 0.000 1.307 308 Y CB -0.060 38.403 38.460 0.005 0.000 1.369 308 Y HN 0.484 nan 8.280 nan 0.000 0.506 309 L N 3.132 124.461 121.223 0.178 0.000 2.452 309 L HA 0.231 4.571 4.340 0.000 0.000 0.267 309 L C -2.045 174.836 176.870 0.019 0.000 1.188 309 L CA -1.911 52.954 54.840 0.042 0.000 0.821 309 L CB -0.068 42.054 42.059 0.105 0.000 1.102 309 L HN 0.161 nan 8.230 nan 0.000 0.470 310 P HA -0.001 nan 4.420 nan 0.000 0.265 310 P C -0.644 176.665 177.300 0.015 0.000 1.187 310 P CA -0.158 62.939 63.100 -0.004 0.000 0.766 310 P CB 0.439 32.132 31.700 -0.012 0.000 0.820 311 A N 3.058 125.888 122.820 0.017 0.000 2.511 311 A HA 0.278 4.598 4.320 0.000 0.000 0.242 311 A C 0.293 177.886 177.584 0.015 0.000 1.069 311 A CA 0.578 52.629 52.037 0.022 0.000 0.763 311 A CB -0.426 18.587 19.000 0.022 0.000 1.001 311 A HN 0.493 nan 8.150 nan 0.000 0.498 312 T N 5.318 119.882 114.554 0.017 0.000 2.893 312 T HA 0.476 4.826 4.350 0.000 0.000 0.324 312 T C -2.309 172.396 174.700 0.009 0.000 1.082 312 T CA -0.549 61.558 62.100 0.012 0.000 0.983 312 T CB 0.603 69.478 68.868 0.012 0.000 1.005 312 T HN 0.620 nan 8.240 nan 0.000 0.475 313 P HA 0.090 nan 4.420 nan 0.000 0.266 313 P C -0.115 177.187 177.300 0.004 0.000 1.193 313 P CA -0.412 62.691 63.100 0.005 0.000 0.770 313 P CB 0.458 32.160 31.700 0.003 0.000 0.836 314 D N 2.773 123.175 120.400 0.003 0.000 2.434 314 D HA -0.001 4.639 4.640 0.000 0.000 0.252 314 D C -1.497 174.803 176.300 -0.001 0.000 1.185 314 D CA -1.587 52.414 54.000 0.000 0.000 0.886 314 D CB 0.658 41.459 40.800 0.000 0.000 1.148 314 D HN 0.136 nan 8.370 nan 0.000 0.483 315 P HA -0.046 nan 4.420 nan 0.000 0.219 315 P C 0.947 178.245 177.300 -0.003 0.000 1.150 315 P CA 1.012 64.111 63.100 -0.002 0.000 0.814 315 P CB 0.107 31.806 31.700 -0.003 0.000 0.787 316 A N 0.236 123.054 122.820 -0.004 0.000 2.076 316 A HA -0.155 4.165 4.320 0.000 0.000 0.220 316 A C 2.225 179.807 177.584 -0.004 0.000 1.160 316 A CA 2.092 54.127 52.037 -0.005 0.000 0.653 316 A CB -1.330 17.666 19.000 -0.006 0.000 0.801 316 A HN 0.372 nan 8.150 nan 0.000 0.455 317 S N -1.131 114.567 115.700 -0.003 0.000 2.511 317 S HA 0.316 4.786 4.470 0.000 0.000 0.214 317 S C 0.654 175.252 174.600 -0.003 0.000 0.997 317 S CA -0.480 57.718 58.200 -0.003 0.000 0.908 317 S CB -0.522 62.676 63.200 -0.002 0.000 0.803 317 S HN 0.365 nan 8.310 nan 0.000 0.504 318 L N 1.790 123.011 121.223 -0.002 0.000 2.483 318 L HA 0.222 4.562 4.340 0.000 0.000 0.277 318 L C -2.210 174.658 176.870 -0.003 0.000 1.248 318 L CA -1.545 53.294 54.840 -0.002 0.000 0.825 318 L CB -0.611 41.446 42.059 -0.002 0.000 1.096 318 L HN 0.062 nan 8.230 nan 0.000 0.512 319 P HA 0.020 nan 4.420 nan 0.000 0.256 319 P C 0.435 177.734 177.300 -0.003 0.000 1.189 319 P CA 0.623 63.722 63.100 -0.002 0.000 0.808 319 P CB 0.132 31.831 31.700 -0.002 0.000 0.793 320 G N 2.958 111.756 108.800 -0.003 0.000 2.295 320 G HA2 -0.102 3.858 3.960 0.000 0.000 0.287 320 G HA3 -0.102 3.858 3.960 0.000 0.000 0.287 320 G C 0.394 175.292 174.900 -0.003 0.000 1.055 320 G CA -0.143 44.955 45.100 -0.003 0.000 0.922 320 G HN 0.799 nan 8.290 nan 0.000 0.503 321 A N 0.062 122.880 122.820 -0.003 0.000 2.371 321 A HA 0.774 5.094 4.320 0.000 0.000 0.257 321 A C -0.320 177.262 177.584 -0.004 0.000 1.089 321 A CA -0.610 51.425 52.037 -0.003 0.000 0.794 321 A CB 0.293 19.291 19.000 -0.004 0.000 1.029 321 A HN 0.358 nan 8.150 nan 0.000 0.488 322 P HA 0.226 nan 4.420 nan 0.000 0.281 322 P C -0.082 177.215 177.300 -0.005 0.000 1.274 322 P CA -0.144 62.954 63.100 -0.004 0.000 0.794 322 P CB 0.309 32.006 31.700 -0.004 0.000 1.201 323 K N 0.000 120.397 120.400 -0.006 0.000 2.780 323 K HA 0.000 4.320 4.320 0.000 0.000 0.191 323 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 323 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 323 K HN 0.000 nan 8.250 nan 0.000 0.543