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 2pj8_1_C DATA FIRST_RESID 6 DATA SEQUENCE GHSYEKYNNW ETIEAWTKQV TSENPDLISR TAIGTTFLGN NIYLLKVGKP DATA SEQUENCE GPNKPAIFMD cGFHAREWIS HAFcQWFVRE AVLTYGYESH MTEFLNKLDF DATA SEQUENCE YVLPVLNIDG YIYTWTKNRM WRKTRSTNAG TTcIGTDPNR NFDAGWcTTG DATA SEQUENCE ASTDPcDETY cGSAAESEKE TKALADFIRN NSSIKAYLTI HSYSQMILYP DATA SEQUENCE YSYDYKLPEN NAELNNLAKA AVKELATLYG TKYTYGPGAT TIYPAAGGSD DATA SEQUENCE DWAYDQGIKY SFTFELRDKG RYGFILPESQ IQATCEETML AIKYVTNYVL DATA SEQUENCE GHL 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.898 174.900 -0.003 0.000 0.946 6 G CA 0.000 45.102 45.100 0.003 0.000 0.502 7 H N 0.253 119.275 119.070 -0.080 0.000 2.652 7 H HA 0.651 5.207 4.556 -0.000 0.000 0.349 7 H C -0.713 174.521 175.328 -0.157 0.000 1.099 7 H CA 0.867 56.826 56.048 -0.149 0.000 1.417 7 H CB 1.634 31.301 29.762 -0.158 0.000 1.457 7 H HN 0.513 nan 8.280 nan 0.000 0.568 8 S N 3.783 118.995 115.700 -0.813 0.000 2.548 8 S HA 0.191 4.661 4.470 -0.000 0.000 0.276 8 S C -0.281 173.907 174.600 -0.688 0.000 1.129 8 S CA -0.677 57.212 58.200 -0.517 0.000 0.931 8 S CB 0.627 63.705 63.200 -0.203 0.000 1.068 8 S HN 0.595 nan 8.310 nan 0.000 0.480 9 Y N 2.200 122.371 120.300 -0.215 0.000 2.583 9 Y HA 0.198 4.747 4.550 -0.000 0.000 0.293 9 Y C 1.674 177.646 175.900 0.120 0.000 1.157 9 Y CA 0.600 58.691 58.100 -0.014 0.000 1.315 9 Y CB 0.268 38.772 38.460 0.074 0.000 1.021 9 Y HN 0.691 nan 8.280 nan 0.000 0.536 10 E N -0.413 119.868 120.200 0.135 0.000 2.624 10 E HA 0.121 4.471 4.350 -0.000 0.000 0.210 10 E C -0.124 176.417 176.600 -0.097 0.000 0.997 10 E CA -0.022 56.416 56.400 0.064 0.000 0.999 10 E CB 0.553 30.320 29.700 0.112 0.000 1.040 10 E HN 0.029 nan 8.360 nan 0.000 0.469 11 K N 0.246 120.552 120.400 -0.155 0.000 2.444 11 K HA 0.362 4.682 4.320 -0.000 0.000 0.252 11 K C -0.900 175.580 176.600 -0.200 0.000 0.993 11 K CA -0.962 55.212 56.287 -0.190 0.000 0.847 11 K CB 0.905 33.362 32.500 -0.071 0.000 1.340 11 K HN -0.086 nan 8.250 nan 0.000 0.446 12 Y N 1.021 121.414 120.300 0.155 0.000 2.359 12 Y HA 0.205 4.755 4.550 -0.000 0.000 0.334 12 Y C 0.706 176.753 175.900 0.245 0.000 1.058 12 Y CA -0.150 58.080 58.100 0.216 0.000 1.244 12 Y CB 0.451 39.109 38.460 0.329 0.000 1.187 12 Y HN 0.226 nan 8.280 nan 0.000 0.510 13 N N 3.223 122.050 118.700 0.211 0.000 2.443 13 N HA 0.138 4.878 4.740 -0.000 0.000 0.295 13 N C -0.537 174.747 175.510 -0.376 0.000 1.076 13 N CA -0.694 52.309 53.050 -0.078 0.000 0.919 13 N CB 1.308 39.707 38.487 -0.146 0.000 1.176 13 N HN 0.678 nan 8.380 nan 0.000 0.487 14 N N 0.457 118.532 118.700 -1.041 0.000 2.347 14 N HA -0.030 4.710 4.740 -0.000 0.000 0.253 14 N C 1.042 176.292 175.510 -0.433 0.000 1.274 14 N CA -0.530 51.622 53.050 -1.497 0.000 0.941 14 N CB 0.938 38.464 38.487 -1.602 0.000 1.200 14 N HN 0.676 nan 8.380 nan 0.000 0.514 15 W N 0.312 121.378 121.300 -0.390 0.000 2.358 15 W HA -0.169 4.490 4.660 -0.000 0.000 0.303 15 W C 1.395 177.889 176.519 -0.042 0.000 1.208 15 W CA 1.610 58.936 57.345 -0.031 0.000 1.274 15 W CB 0.074 29.579 29.460 0.075 0.000 1.138 15 W HN 0.819 nan 8.180 nan 0.000 0.515 16 E N -0.215 119.842 120.200 -0.240 0.000 2.097 16 E HA -0.237 4.112 4.350 -0.000 0.000 0.196 16 E C 1.936 178.342 176.600 -0.323 0.000 1.000 16 E CA 2.383 58.604 56.400 -0.299 0.000 0.804 16 E CB -0.287 29.323 29.700 -0.151 0.000 0.740 16 E HN 0.068 nan 8.360 nan 0.000 0.454 17 T N 0.850 115.245 114.554 -0.265 0.000 2.857 17 T HA -0.045 4.304 4.350 -0.000 0.000 0.266 17 T C 1.868 176.489 174.700 -0.132 0.000 1.048 17 T CA 1.039 63.037 62.100 -0.170 0.000 1.139 17 T CB -0.081 68.699 68.868 -0.146 0.000 0.874 17 T HN 0.189 nan 8.240 nan 0.000 0.455 18 I N 0.907 121.354 120.570 -0.205 0.000 2.252 18 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 18 I C 2.744 178.686 176.117 -0.290 0.000 1.102 18 I CA 1.243 62.461 61.300 -0.138 0.000 1.385 18 I CB -0.358 37.611 38.000 -0.050 0.000 1.064 18 I HN 0.325 nan 8.210 nan 0.000 0.414 19 E N 1.554 121.270 120.200 -0.808 0.000 2.058 19 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 19 E C 2.275 178.614 176.600 -0.435 0.000 0.997 19 E CA 1.592 57.529 56.400 -0.772 0.000 0.801 19 E CB -0.052 29.114 29.700 -0.890 0.000 0.746 19 E HN 0.469 nan 8.360 nan 0.000 0.450 20 A N 0.524 123.153 122.820 -0.318 0.000 1.972 20 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 20 A C 1.856 179.332 177.584 -0.180 0.000 1.169 20 A CA 1.451 53.358 52.037 -0.216 0.000 0.635 20 A CB -1.159 17.750 19.000 -0.151 0.000 0.810 20 A HN 0.717 nan 8.150 nan 0.000 0.446 21 W N 1.753 122.847 121.300 -0.343 0.000 2.388 21 W HA -0.207 4.453 4.660 -0.000 0.000 0.294 21 W C 2.441 178.763 176.519 -0.329 0.000 1.212 21 W CA 2.802 59.909 57.345 -0.396 0.000 1.271 21 W CB -0.501 28.613 29.460 -0.576 0.000 1.126 21 W HN 0.398 nan 8.180 nan 0.000 0.535 22 T N -1.165 113.158 114.554 -0.385 0.000 2.788 22 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 22 T C 1.845 176.211 174.700 -0.557 0.000 1.044 22 T CA 1.692 63.428 62.100 -0.607 0.000 1.139 22 T CB -0.584 68.067 68.868 -0.362 0.000 0.867 22 T HN 0.312 nan 8.240 nan 0.000 0.454 23 K N 0.794 120.921 120.400 -0.455 0.000 2.025 23 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 23 K C 2.695 179.101 176.600 -0.322 0.000 1.049 23 K CA 1.378 57.454 56.287 -0.352 0.000 0.933 23 K CB -0.232 32.097 32.500 -0.285 0.000 0.714 23 K HN 0.542 nan 8.250 nan 0.000 0.438 24 Q N 0.247 119.842 119.800 -0.342 0.000 2.046 24 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 24 Q C 1.986 177.783 176.000 -0.337 0.000 0.975 24 Q CA 1.437 57.069 55.803 -0.285 0.000 0.836 24 Q CB 0.024 28.622 28.738 -0.233 0.000 0.896 24 Q HN 0.256 nan 8.270 nan 0.000 0.428 25 V N 0.362 119.943 119.914 -0.554 0.000 2.626 25 V HA -0.183 3.937 4.120 -0.000 0.000 0.252 25 V C 1.777 177.650 176.094 -0.368 0.000 1.067 25 V CA 2.229 64.216 62.300 -0.522 0.000 1.081 25 V CB -0.371 30.903 31.823 -0.914 0.000 0.686 25 V HN 0.525 nan 8.190 nan 0.000 0.468 26 T N 0.235 114.570 114.554 -0.365 0.000 2.770 26 T HA -0.136 4.214 4.350 -0.000 0.000 0.263 26 T C 2.046 176.643 174.700 -0.171 0.000 1.039 26 T CA 1.799 63.756 62.100 -0.239 0.000 1.142 26 T CB -0.352 68.384 68.868 -0.219 0.000 0.868 26 T HN 0.784 nan 8.240 nan 0.000 0.435 27 S N 1.870 117.466 115.700 -0.173 0.000 2.399 27 S HA -0.095 4.374 4.470 -0.000 0.000 0.231 27 S C 1.779 176.316 174.600 -0.105 0.000 1.022 27 S CA 0.988 59.114 58.200 -0.123 0.000 0.983 27 S CB -0.419 62.710 63.200 -0.118 0.000 0.803 27 S HN 0.580 nan 8.310 nan 0.000 0.480 28 E N 1.336 121.463 120.200 -0.122 0.000 2.371 28 E HA 0.119 4.469 4.350 -0.000 0.000 0.194 28 E C -0.000 176.553 176.600 -0.078 0.000 1.012 28 E CA 0.288 56.633 56.400 -0.091 0.000 0.860 28 E CB 0.014 29.658 29.700 -0.094 0.000 0.811 28 E HN 0.551 nan 8.360 nan 0.000 0.502 29 N N 0.895 119.537 118.700 -0.096 0.000 2.679 29 N HA 0.087 4.827 4.740 -0.000 0.000 0.302 29 N C -2.243 173.219 175.510 -0.079 0.000 1.941 29 N CA -0.736 52.266 53.050 -0.081 0.000 0.875 29 N CB 1.283 39.714 38.487 -0.093 0.000 1.278 29 N HN 0.064 nan 8.380 nan 0.000 0.490 30 P HA -0.089 nan 4.420 nan 0.000 0.222 30 P C 0.599 177.869 177.300 -0.049 0.000 1.147 30 P CA 1.139 64.206 63.100 -0.056 0.000 0.790 30 P CB 0.590 32.263 31.700 -0.045 0.000 0.780 31 D N -1.252 119.117 120.400 -0.052 0.000 2.342 31 D HA 0.088 4.728 4.640 -0.000 0.000 0.221 31 D C 0.967 177.211 176.300 -0.093 0.000 1.101 31 D CA -0.031 53.936 54.000 -0.054 0.000 0.837 31 D CB 0.325 41.102 40.800 -0.037 0.000 0.938 31 D HN 0.032 nan 8.370 nan 0.000 0.508 32 L N -0.313 120.850 121.223 -0.100 0.000 3.316 32 L HA 0.386 4.726 4.340 -0.000 0.000 0.300 32 L C -0.363 176.454 176.870 -0.088 0.000 1.128 32 L CA 0.362 55.118 54.840 -0.139 0.000 1.111 32 L CB 0.944 42.896 42.059 -0.177 0.000 1.687 32 L HN -0.168 nan 8.230 nan 0.000 0.594 33 I N -0.680 119.847 120.570 -0.072 0.000 2.533 33 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 33 I C -0.592 175.500 176.117 -0.041 0.000 1.056 33 I CA -0.331 60.934 61.300 -0.057 0.000 1.057 33 I CB 2.115 40.054 38.000 -0.101 0.000 1.240 33 I HN -0.182 nan 8.210 nan 0.000 0.423 34 S N 5.027 120.727 115.700 -0.001 0.000 2.536 34 S HA 0.624 5.094 4.470 -0.000 0.000 0.298 34 S C -0.665 173.955 174.600 0.033 0.000 1.083 34 S CA -0.764 57.448 58.200 0.020 0.000 0.995 34 S CB 2.469 65.707 63.200 0.063 0.000 1.058 34 S HN 0.565 nan 8.310 nan 0.000 0.488 35 R N 1.274 121.790 120.500 0.026 0.000 2.599 35 R HA 0.679 5.019 4.340 -0.000 0.000 0.295 35 R C -0.873 175.497 176.300 0.117 0.000 0.963 35 R CA -0.332 55.800 56.100 0.052 0.000 0.883 35 R CB 1.275 31.554 30.300 -0.036 0.000 1.171 35 R HN 0.860 nan 8.270 nan 0.000 0.450 36 T N -0.139 114.517 114.554 0.170 0.000 2.865 36 T HA 0.762 5.112 4.350 -0.000 0.000 0.294 36 T C -0.964 173.857 174.700 0.202 0.000 1.119 36 T CA -0.929 61.278 62.100 0.178 0.000 1.007 36 T CB 1.822 70.779 68.868 0.149 0.000 1.225 36 T HN 0.577 nan 8.240 nan 0.000 0.515 37 A N 1.075 123.963 122.820 0.113 0.000 2.303 37 A HA 0.692 5.012 4.320 -0.000 0.000 0.320 37 A C 0.955 178.535 177.584 -0.006 0.000 1.192 37 A CA -1.134 50.886 52.037 -0.030 0.000 0.821 37 A CB 0.021 18.930 19.000 -0.152 0.000 1.188 37 A HN 1.149 nan 8.150 nan 0.000 0.492 38 I N 0.067 120.619 120.570 -0.031 0.000 3.793 38 I HA 0.563 4.733 4.170 -0.000 0.000 0.315 38 I C 0.655 176.779 176.117 0.011 0.000 1.275 38 I CA 0.396 61.707 61.300 0.019 0.000 1.214 38 I CB -0.021 37.963 38.000 -0.028 0.000 1.018 38 I HN 0.734 nan 8.210 nan 0.000 0.439 39 G N 0.955 109.732 108.800 -0.037 0.000 2.345 39 G HA2 0.350 4.310 3.960 -0.000 0.000 0.285 39 G HA3 0.350 4.310 3.960 -0.000 0.000 0.285 39 G C -0.924 173.929 174.900 -0.078 0.000 1.297 39 G CA -0.103 44.972 45.100 -0.043 0.000 0.875 39 G HN 0.326 nan 8.290 nan 0.000 0.506 40 T N -2.184 112.330 114.554 -0.066 0.000 2.906 40 T HA 0.791 5.141 4.350 -0.000 0.000 0.295 40 T C 0.562 175.227 174.700 -0.059 0.000 1.075 40 T CA 0.443 62.500 62.100 -0.073 0.000 1.005 40 T CB 1.491 70.322 68.868 -0.063 0.000 1.136 40 T HN 1.709 nan 8.240 nan 0.000 0.498 41 T N -0.366 114.154 114.554 -0.056 0.000 2.788 41 T HA 0.353 4.703 4.350 -0.000 0.000 0.280 41 T C 0.965 175.682 174.700 0.028 0.000 0.984 41 T CA -0.718 61.372 62.100 -0.017 0.000 0.972 41 T CB 0.238 69.087 68.868 -0.032 0.000 1.039 41 T HN 0.545 nan 8.240 nan 0.000 0.530 42 F N 0.522 120.438 119.950 -0.056 0.000 2.120 42 F HA -0.008 4.519 4.527 -0.000 0.000 0.300 42 F C 1.764 177.543 175.800 -0.035 0.000 1.095 42 F CA 1.505 59.480 58.000 -0.041 0.000 1.249 42 F CB -0.407 38.573 39.000 -0.033 0.000 0.995 42 F HN 0.428 nan 8.300 nan 0.000 0.480 43 L N -0.578 120.653 121.223 0.014 0.000 2.591 43 L HA 0.248 4.588 4.340 -0.000 0.000 0.228 43 L C 1.562 178.384 176.870 -0.081 0.000 1.133 43 L CA 0.629 55.429 54.840 -0.067 0.000 0.880 43 L CB -0.647 41.448 42.059 0.060 0.000 1.033 43 L HN 0.437 nan 8.230 nan 0.000 0.450 44 G N -0.074 108.681 108.800 -0.076 0.000 2.134 44 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.209 44 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.209 44 G C -0.052 174.836 174.900 -0.020 0.000 0.993 44 G CA -0.520 44.543 45.100 -0.061 0.000 0.669 44 G HN 0.325 nan 8.290 nan 0.000 0.519 45 N N 0.703 119.394 118.700 -0.015 0.000 2.529 45 N HA 0.179 4.919 4.740 -0.000 0.000 0.278 45 N C 0.115 175.605 175.510 -0.034 0.000 1.146 45 N CA -0.208 52.855 53.050 0.023 0.000 0.980 45 N CB 0.491 38.971 38.487 -0.013 0.000 1.124 45 N HN 0.445 nan 8.380 nan 0.000 0.458 46 N N 1.129 119.810 118.700 -0.032 0.000 2.475 46 N HA 0.116 4.856 4.740 -0.000 0.000 0.267 46 N C -0.172 175.139 175.510 -0.331 0.000 1.169 46 N CA -0.057 52.834 53.050 -0.266 0.000 0.947 46 N CB 0.915 39.082 38.487 -0.534 0.000 1.061 46 N HN 0.365 nan 8.380 nan 0.000 0.466 47 I N 4.023 124.427 120.570 -0.276 0.000 2.269 47 I HA 0.092 4.262 4.170 -0.000 0.000 0.293 47 I C -0.438 175.596 176.117 -0.139 0.000 1.106 47 I CA -0.351 60.857 61.300 -0.154 0.000 1.248 47 I CB -0.298 37.644 38.000 -0.098 0.000 1.444 47 I HN 0.374 nan 8.210 nan 0.000 0.497 48 Y N 6.075 126.495 120.300 0.201 0.000 2.304 48 Y HA 0.429 4.979 4.550 -0.000 0.000 0.327 48 Y C -0.009 175.950 175.900 0.098 0.000 1.209 48 Y CA -0.400 57.793 58.100 0.155 0.000 1.299 48 Y CB 0.932 39.510 38.460 0.196 0.000 1.249 48 Y HN 0.403 nan 8.280 nan 0.000 0.519 49 L N 3.950 125.302 121.223 0.214 0.000 2.410 49 L HA 0.590 4.930 4.340 -0.000 0.000 0.270 49 L C -1.714 175.230 176.870 0.123 0.000 0.983 49 L CA -0.518 54.376 54.840 0.090 0.000 0.822 49 L CB 1.342 43.342 42.059 -0.098 0.000 1.285 49 L HN 0.522 nan 8.230 nan 0.000 0.409 50 L N 4.359 125.653 121.223 0.118 0.000 2.295 50 L HA 0.536 4.875 4.340 -0.000 0.000 0.285 50 L C -0.248 176.728 176.870 0.176 0.000 1.035 50 L CA -0.604 54.301 54.840 0.108 0.000 0.806 50 L CB 1.507 43.604 42.059 0.064 0.000 1.214 50 L HN 0.585 nan 8.230 nan 0.000 0.426 51 K N 2.872 123.381 120.400 0.182 0.000 2.263 51 K HA 0.522 4.842 4.320 -0.000 0.000 0.272 51 K C -1.314 175.346 176.600 0.101 0.000 1.033 51 K CA -0.492 55.916 56.287 0.201 0.000 0.884 51 K CB 1.272 33.931 32.500 0.264 0.000 1.107 51 K HN 0.356 nan 8.250 nan 0.000 0.460 52 V N 3.346 123.330 119.914 0.117 0.000 2.417 52 V HA 0.811 4.931 4.120 -0.000 0.000 0.291 52 V C 0.260 176.414 176.094 0.101 0.000 1.024 52 V CA -0.319 62.046 62.300 0.109 0.000 0.861 52 V CB 1.082 33.016 31.823 0.185 0.000 0.985 52 V HN 1.011 nan 8.190 nan 0.000 0.436 53 G N 3.591 112.389 108.800 -0.004 0.000 2.352 53 G HA2 0.301 4.261 3.960 -0.000 0.000 0.305 53 G HA3 0.301 4.261 3.960 -0.000 0.000 0.305 53 G C -1.476 173.348 174.900 -0.126 0.000 1.537 53 G CA -1.120 43.950 45.100 -0.050 0.000 0.959 53 G HN 0.611 nan 8.290 nan 0.000 0.668 54 K N 1.441 121.739 120.400 -0.170 0.000 2.378 54 K HA 0.499 4.818 4.320 -0.000 0.000 0.288 54 K C -2.060 174.505 176.600 -0.059 0.000 1.057 54 K CA -1.282 54.918 56.287 -0.145 0.000 0.971 54 K CB 0.482 32.916 32.500 -0.109 0.000 0.975 54 K HN 0.227 nan 8.250 nan 0.000 0.475 55 P HA 0.140 nan 4.420 nan 0.000 0.266 55 P C -0.545 176.753 177.300 -0.002 0.000 1.195 55 P CA -0.055 63.037 63.100 -0.013 0.000 0.768 55 P CB 1.024 32.720 31.700 -0.007 0.000 0.838 56 G N 2.219 111.024 108.800 0.008 0.000 2.523 56 G HA2 0.505 4.464 3.960 -0.000 0.000 0.291 56 G HA3 0.505 4.464 3.960 -0.000 0.000 0.291 56 G C -3.239 171.672 174.900 0.018 0.000 1.450 56 G CA -0.862 44.245 45.100 0.011 0.000 0.790 56 G HN 0.342 nan 8.290 nan 0.000 0.496 57 P HA 0.199 nan 4.420 nan 0.000 0.278 57 P C 0.148 177.460 177.300 0.020 0.000 1.238 57 P CA -0.225 62.887 63.100 0.020 0.000 0.794 57 P CB 0.657 32.366 31.700 0.016 0.000 0.955 58 N N 0.443 119.158 118.700 0.025 0.000 2.686 58 N HA -0.210 4.529 4.740 -0.000 0.000 0.261 58 N C -0.918 174.603 175.510 0.020 0.000 1.001 58 N CA 0.654 53.718 53.050 0.024 0.000 0.764 58 N CB -1.620 36.877 38.487 0.017 0.000 0.898 58 N HN 0.547 nan 8.380 nan 0.000 0.544 59 K N 0.929 121.342 120.400 0.022 0.000 2.227 59 K HA 0.365 4.685 4.320 -0.000 0.000 0.280 59 K C -1.894 174.710 176.600 0.007 0.000 1.041 59 K CA -1.480 54.809 56.287 0.004 0.000 0.905 59 K CB 1.154 33.645 32.500 -0.014 0.000 1.068 59 K HN 0.192 nan 8.250 nan 0.000 0.470 60 P HA 0.079 nan 4.420 nan 0.000 0.272 60 P C -1.146 176.122 177.300 -0.053 0.000 1.230 60 P CA -0.332 62.767 63.100 -0.001 0.000 0.788 60 P CB 0.937 32.634 31.700 -0.006 0.000 0.949 61 A N 1.587 124.397 122.820 -0.017 0.000 2.515 61 A HA 0.749 5.069 4.320 -0.000 0.000 0.296 61 A C -0.837 176.739 177.584 -0.013 0.000 1.094 61 A CA -0.822 51.150 52.037 -0.108 0.000 0.718 61 A CB 1.182 20.109 19.000 -0.121 0.000 1.307 61 A HN 0.441 nan 8.150 nan 0.000 0.408 62 I N 0.732 121.231 120.570 -0.118 0.000 2.441 62 I HA 0.407 4.577 4.170 -0.000 0.000 0.295 62 I C -1.178 175.115 176.117 0.294 0.000 0.994 62 I CA -0.356 60.993 61.300 0.082 0.000 1.144 62 I CB 1.790 39.758 38.000 -0.053 0.000 1.314 62 I HN 0.674 nan 8.210 nan 0.000 0.445 63 F N 7.456 127.592 119.950 0.310 0.000 2.444 63 F HA 0.626 5.153 4.527 -0.000 0.000 0.342 63 F C -0.432 175.490 175.800 0.203 0.000 1.121 63 F CA -0.560 57.676 58.000 0.393 0.000 0.997 63 F CB 1.408 40.733 39.000 0.542 0.000 1.130 63 F HN 0.361 nan 8.300 nan 0.000 0.454 64 M N 6.706 126.151 119.600 -0.258 0.000 2.263 64 M HA 0.339 4.818 4.480 -0.000 0.000 0.295 64 M C -2.059 174.086 176.300 -0.257 0.000 1.028 64 M CA -0.488 54.696 55.300 -0.192 0.000 0.921 64 M CB 1.525 33.988 32.600 -0.228 0.000 1.601 64 M HN 0.715 nan 8.290 nan 0.000 0.440 65 D N 3.270 123.665 120.400 -0.008 0.000 2.350 65 D HA 0.717 5.357 4.640 -0.000 0.000 0.238 65 D C -1.303 175.052 176.300 0.092 0.000 0.989 65 D CA -0.475 53.597 54.000 0.120 0.000 0.921 65 D CB 1.855 42.937 40.800 0.470 0.000 1.297 65 D HN 0.618 nan 8.370 nan 0.000 0.490 66 c N -0.483 118.161 118.600 0.073 0.000 3.044 66 c HA 0.894 5.463 4.570 -0.000 0.000 0.315 66 c C 1.082 175.085 174.090 -0.144 0.000 1.320 66 c CA 0.023 56.342 56.329 -0.017 0.000 1.582 66 c CB 0.919 43.423 42.510 -0.010 0.000 2.039 66 c HN 1.131 nan 8.230 nan 0.000 0.466 67 G N 0.413 108.974 108.800 -0.398 0.000 2.176 67 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 67 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 67 G C 0.321 175.142 174.900 -0.132 0.000 1.024 67 G CA 0.446 45.147 45.100 -0.665 0.000 0.755 67 G HN 0.645 nan 8.290 nan 0.000 0.507 68 F N 0.403 120.176 119.950 -0.294 0.000 2.095 68 F HA 0.069 4.596 4.527 -0.000 0.000 0.298 68 F C 1.920 177.614 175.800 -0.176 0.000 1.104 68 F CA 1.891 59.733 58.000 -0.263 0.000 1.232 68 F CB -0.098 38.624 39.000 -0.463 0.000 0.987 68 F HN 0.453 nan 8.300 nan 0.000 0.475 69 H N -1.715 117.469 119.070 0.189 0.000 2.504 69 H HA 0.451 5.007 4.556 -0.000 0.000 0.322 69 H C 0.890 176.388 175.328 0.283 0.000 1.055 69 H CA -0.241 55.925 56.048 0.196 0.000 1.231 69 H CB 1.583 31.448 29.762 0.171 0.000 1.417 69 H HN 0.096 nan 8.280 nan 0.000 0.472 70 A N 3.878 126.971 122.820 0.454 0.000 1.902 70 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 70 A C 2.158 180.136 177.584 0.657 0.000 1.181 70 A CA 1.500 53.903 52.037 0.610 0.000 0.623 70 A CB -0.294 19.079 19.000 0.621 0.000 0.818 70 A HN 0.864 nan 8.150 nan 0.000 0.443 71 R N 0.137 120.823 120.500 0.311 0.000 2.307 71 R HA 0.063 4.403 4.340 -0.000 0.000 0.199 71 R C -0.280 176.072 176.300 0.086 0.000 1.000 71 R CA 0.765 56.892 56.100 0.044 0.000 1.023 71 R CB -0.294 29.811 30.300 -0.325 0.000 0.908 71 R HN 0.474 nan 8.270 nan 0.000 0.473 72 E N 1.120 121.535 120.200 0.358 0.000 2.110 72 E HA -0.010 4.339 4.350 -0.000 0.000 0.300 72 E C -0.295 176.708 176.600 0.673 0.000 1.278 72 E CA -0.511 56.184 56.400 0.492 0.000 1.365 72 E CB 0.024 30.010 29.700 0.476 0.000 1.283 72 E HN 0.338 nan 8.360 nan 0.000 0.490 73 W N 0.532 121.955 121.300 0.207 0.000 2.364 73 W HA -0.143 4.517 4.660 -0.000 0.000 0.281 73 W C 1.767 178.482 176.519 0.328 0.000 1.219 73 W CA 0.118 57.510 57.345 0.079 0.000 1.220 73 W CB -0.415 28.769 29.460 -0.460 0.000 1.127 73 W HN 0.435 nan 8.180 nan 0.000 0.556 74 I N -0.097 120.820 120.570 0.578 0.000 2.614 74 I HA -0.212 3.957 4.170 -0.000 0.000 0.258 74 I C 2.579 178.998 176.117 0.504 0.000 1.189 74 I CA 1.558 63.211 61.300 0.588 0.000 1.462 74 I CB -0.803 37.468 38.000 0.451 0.000 1.092 74 I HN -0.139 nan 8.210 nan 0.000 0.442 75 S N 0.149 116.146 115.700 0.495 0.000 2.348 75 S HA -0.262 4.208 4.470 -0.000 0.000 0.221 75 S C 2.108 176.905 174.600 0.329 0.000 1.033 75 S CA 1.826 60.242 58.200 0.361 0.000 1.010 75 S CB -0.466 62.863 63.200 0.215 0.000 0.891 75 S HN 0.655 nan 8.310 nan 0.000 0.442 76 H N 1.392 120.577 119.070 0.192 0.000 2.387 76 H HA 0.141 4.697 4.556 -0.000 0.000 0.299 76 H C 2.382 177.793 175.328 0.138 0.000 1.099 76 H CA 1.341 57.435 56.048 0.077 0.000 1.315 76 H CB -0.882 28.787 29.762 -0.155 0.000 1.380 76 H HN 0.496 nan 8.280 nan 0.000 0.513 77 A N 0.487 123.552 122.820 0.408 0.000 1.933 77 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 77 A C 2.165 179.943 177.584 0.323 0.000 1.175 77 A CA 1.429 53.666 52.037 0.334 0.000 0.628 77 A CB -0.925 18.318 19.000 0.405 0.000 0.814 77 A HN 0.424 nan 8.150 nan 0.000 0.444 78 F N 0.047 120.137 119.950 0.232 0.000 2.186 78 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 78 F C 2.398 178.353 175.800 0.258 0.000 1.090 78 F CA 1.231 59.362 58.000 0.220 0.000 1.307 78 F CB -0.683 38.398 39.000 0.135 0.000 1.019 78 F HN 0.282 nan 8.300 nan 0.000 0.489 79 c N 0.543 119.161 118.600 0.030 0.000 2.413 79 c HA -0.204 4.365 4.570 -0.000 0.000 0.277 79 c C 2.758 176.880 174.090 0.053 0.000 1.265 79 c CA 1.478 57.786 56.329 -0.034 0.000 1.752 79 c CB -1.204 41.348 42.510 0.069 0.000 1.998 79 c HN 0.564 nan 8.230 nan 0.000 0.489 80 Q N -1.247 118.564 119.800 0.019 0.000 2.079 80 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 80 Q C 2.253 178.409 176.000 0.261 0.000 0.974 80 Q CA 1.557 57.297 55.803 -0.104 0.000 0.840 80 Q CB -0.289 28.153 28.738 -0.493 0.000 0.898 80 Q HN 0.836 nan 8.270 nan 0.000 0.430 81 W N 0.578 121.902 121.300 0.040 0.000 2.358 81 W HA -0.234 4.426 4.660 -0.000 0.000 0.303 81 W C 1.807 178.232 176.519 -0.156 0.000 1.208 81 W CA 1.191 58.523 57.345 -0.022 0.000 1.274 81 W CB -0.393 29.053 29.460 -0.024 0.000 1.138 81 W HN 0.172 nan 8.180 nan 0.000 0.515 82 F N 1.120 120.937 119.950 -0.220 0.000 2.126 82 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 82 F C 2.177 177.869 175.800 -0.181 0.000 1.096 82 F CA 2.524 60.341 58.000 -0.305 0.000 1.255 82 F CB -0.839 37.834 39.000 -0.546 0.000 0.997 82 F HN -0.310 nan 8.300 nan 0.000 0.479 83 V N 1.109 121.069 119.914 0.077 0.000 2.343 83 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 83 V C 2.604 178.638 176.094 -0.101 0.000 1.051 83 V CA 2.353 64.689 62.300 0.061 0.000 1.036 83 V CB -0.825 31.225 31.823 0.378 0.000 0.654 83 V HN 0.358 nan 8.190 nan 0.000 0.451 84 R N -0.217 120.212 120.500 -0.118 0.000 2.092 84 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 84 R C 2.319 178.369 176.300 -0.417 0.000 1.119 84 R CA 1.338 57.248 56.100 -0.317 0.000 0.970 84 R CB -0.124 29.707 30.300 -0.781 0.000 0.864 84 R HN 0.463 nan 8.270 nan 0.000 0.440 85 E N 0.482 120.379 120.200 -0.506 0.000 2.110 85 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 85 E C 1.838 178.244 176.600 -0.323 0.000 0.988 85 E CA 1.319 57.474 56.400 -0.407 0.000 0.804 85 E CB -0.252 29.247 29.700 -0.334 0.000 0.745 85 E HN 0.459 nan 8.360 nan 0.000 0.458 86 A N 1.193 123.751 122.820 -0.436 0.000 1.877 86 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 86 A C 2.554 180.073 177.584 -0.110 0.000 1.186 86 A CA 2.161 54.003 52.037 -0.326 0.000 0.620 86 A CB -0.827 17.896 19.000 -0.461 0.000 0.822 86 A HN 0.216 nan 8.150 nan 0.000 0.443 87 V N -2.160 117.682 119.914 -0.120 0.000 2.548 87 V HA -0.077 4.043 4.120 -0.000 0.000 0.249 87 V C 2.165 178.267 176.094 0.014 0.000 1.055 87 V CA 1.671 63.949 62.300 -0.038 0.000 1.065 87 V CB -0.863 30.921 31.823 -0.065 0.000 0.681 87 V HN 0.438 nan 8.190 nan 0.000 0.462 88 L N 1.406 122.590 121.223 -0.064 0.000 2.240 88 L HA -0.004 4.335 4.340 -0.000 0.000 0.211 88 L C 2.670 179.542 176.870 0.005 0.000 1.106 88 L CA 1.757 56.558 54.840 -0.065 0.000 0.793 88 L CB -0.705 41.242 42.059 -0.187 0.000 0.927 88 L HN 0.630 nan 8.230 nan 0.000 0.446 89 T N -4.817 109.757 114.554 0.032 0.000 3.022 89 T HA -0.032 4.318 4.350 -0.000 0.000 0.250 89 T C 0.522 175.336 174.700 0.189 0.000 1.060 89 T CA -0.291 61.867 62.100 0.097 0.000 1.013 89 T CB -0.321 68.548 68.868 0.001 0.000 0.982 89 T HN 0.084 nan 8.240 nan 0.000 0.508 90 Y N 2.593 122.934 120.300 0.068 0.000 2.632 90 Y HA 0.394 4.944 4.550 -0.000 0.000 0.329 90 Y C 1.419 177.295 175.900 -0.039 0.000 1.174 90 Y CA 0.731 58.839 58.100 0.014 0.000 1.469 90 Y CB -0.080 38.377 38.460 -0.004 0.000 1.242 90 Y HN 0.413 nan 8.280 nan 0.000 0.540 91 G N 3.669 111.919 108.800 -0.916 0.000 2.175 91 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.244 91 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.244 91 G C 0.260 174.726 174.900 -0.723 0.000 0.982 91 G CA 0.623 45.204 45.100 -0.866 0.000 0.641 91 G HN 0.715 nan 8.290 nan 0.000 0.527 92 Y N -0.121 120.035 120.300 -0.240 0.000 2.678 92 Y HA 0.428 4.978 4.550 -0.000 0.000 0.274 92 Y C 1.386 177.191 175.900 -0.157 0.000 1.114 92 Y CA 0.445 58.448 58.100 -0.161 0.000 1.274 92 Y CB 0.427 38.818 38.460 -0.116 0.000 1.438 92 Y HN 0.239 nan 8.280 nan 0.000 0.493 93 E N 1.247 121.452 120.200 0.009 0.000 2.231 93 E HA 0.126 4.476 4.350 -0.000 0.000 0.277 93 E C 0.835 177.334 176.600 -0.168 0.000 0.999 93 E CA 0.491 56.849 56.400 -0.069 0.000 0.827 93 E CB 1.804 31.480 29.700 -0.040 0.000 1.101 93 E HN 0.310 nan 8.360 nan 0.000 0.393 94 S N 4.558 120.118 115.700 -0.234 0.000 2.359 94 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 94 S C 1.582 175.978 174.600 -0.342 0.000 1.035 94 S CA 1.119 59.139 58.200 -0.301 0.000 1.018 94 S CB -0.408 62.566 63.200 -0.377 0.000 0.876 94 S HN 0.629 nan 8.310 nan 0.000 0.448 95 H N 0.678 119.564 119.070 -0.307 0.000 2.276 95 H HA 0.077 4.633 4.556 -0.000 0.000 0.301 95 H C 2.225 176.928 175.328 -1.042 0.000 1.073 95 H CA 1.899 57.555 56.048 -0.654 0.000 1.311 95 H CB -0.787 28.624 29.762 -0.584 0.000 1.379 95 H HN 0.476 nan 8.280 nan 0.000 0.494 96 M N 0.718 120.024 119.600 -0.491 0.000 2.213 96 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 96 M C 2.007 178.322 176.300 0.025 0.000 1.062 96 M CA 1.400 56.563 55.300 -0.227 0.000 1.105 96 M CB -0.434 32.162 32.600 -0.007 0.000 1.385 96 M HN 0.087 nan 8.290 nan 0.000 0.417 97 T N -0.117 114.391 114.554 -0.077 0.000 2.708 97 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 97 T C 1.682 176.446 174.700 0.108 0.000 1.037 97 T CA 1.756 63.822 62.100 -0.055 0.000 1.146 97 T CB -0.315 68.360 68.868 -0.323 0.000 0.865 97 T HN 0.594 nan 8.240 nan 0.000 0.435 98 E N 0.340 120.539 120.200 -0.002 0.000 2.085 98 E HA -0.124 4.225 4.350 -0.000 0.000 0.194 98 E C 1.887 178.658 176.600 0.285 0.000 0.994 98 E CA 1.044 57.503 56.400 0.098 0.000 0.801 98 E CB -0.263 29.474 29.700 0.062 0.000 0.743 98 E HN 0.631 nan 8.360 nan 0.000 0.453 99 F N 0.615 120.672 119.950 0.179 0.000 2.069 99 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 99 F C 2.311 178.199 175.800 0.147 0.000 1.113 99 F CA 0.530 58.641 58.000 0.184 0.000 1.214 99 F CB -0.133 39.071 39.000 0.341 0.000 0.978 99 F HN 0.085 nan 8.300 nan 0.000 0.474 100 L N -0.443 121.032 121.223 0.420 0.000 2.395 100 L HA -0.109 4.231 4.340 -0.000 0.000 0.218 100 L C 1.780 178.723 176.870 0.122 0.000 1.130 100 L CA 0.255 55.228 54.840 0.222 0.000 0.826 100 L CB -0.617 41.495 42.059 0.088 0.000 0.941 100 L HN 0.156 nan 8.230 nan 0.000 0.451 101 N N 0.168 118.995 118.700 0.213 0.000 2.135 101 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 101 N C 1.885 177.445 175.510 0.083 0.000 1.027 101 N CA 1.019 54.157 53.050 0.147 0.000 0.849 101 N CB 0.023 38.609 38.487 0.164 0.000 1.002 101 N HN 0.085 nan 8.380 nan 0.000 0.425 102 K N 0.573 121.028 120.400 0.092 0.000 2.137 102 K HA 0.089 4.409 4.320 -0.000 0.000 0.202 102 K C 0.413 177.012 176.600 -0.002 0.000 1.052 102 K CA 0.446 56.761 56.287 0.046 0.000 0.961 102 K CB -0.002 32.534 32.500 0.060 0.000 0.741 102 K HN 0.222 nan 8.250 nan 0.000 0.452 103 L N -1.702 119.503 121.223 -0.030 0.000 2.283 103 L HA 0.615 4.955 4.340 -0.000 0.000 0.259 103 L C -0.770 175.994 176.870 -0.176 0.000 1.027 103 L CA -1.004 53.756 54.840 -0.133 0.000 0.828 103 L CB 1.061 42.978 42.059 -0.237 0.000 1.380 103 L HN -0.299 nan 8.230 nan 0.000 0.425 104 D N 0.268 120.512 120.400 -0.260 0.000 2.181 104 D HA 0.474 5.114 4.640 -0.000 0.000 0.248 104 D C -1.215 174.823 176.300 -0.437 0.000 1.020 104 D CA 0.271 54.099 54.000 -0.287 0.000 0.891 104 D CB 1.727 42.308 40.800 -0.365 0.000 1.187 104 D HN 0.367 nan 8.370 nan 0.000 0.443 105 F N 1.125 121.008 119.950 -0.111 0.000 2.404 105 F HA 0.263 4.790 4.527 -0.000 0.000 0.354 105 F C 0.119 175.846 175.800 -0.122 0.000 1.122 105 F CA -0.773 57.192 58.000 -0.058 0.000 1.080 105 F CB 0.773 39.874 39.000 0.168 0.000 1.131 105 F HN 0.169 nan 8.300 nan 0.000 0.471 106 Y N 3.161 123.571 120.300 0.184 0.000 2.477 106 Y HA 0.452 5.001 4.550 -0.000 0.000 0.349 106 Y C -0.231 175.505 175.900 -0.274 0.000 0.977 106 Y CA -0.891 57.218 58.100 0.015 0.000 1.214 106 Y CB 0.845 39.391 38.460 0.142 0.000 1.124 106 Y HN 0.168 nan 8.280 nan 0.000 0.521 107 V N 6.280 126.194 119.914 -0.000 0.000 2.357 107 V HA 0.209 4.329 4.120 -0.000 0.000 0.284 107 V C -0.257 175.799 176.094 -0.064 0.000 1.018 107 V CA -0.822 61.428 62.300 -0.082 0.000 0.841 107 V CB 1.626 33.493 31.823 0.072 0.000 0.991 107 V HN 0.643 nan 8.190 nan 0.000 0.437 108 L N 8.307 129.445 121.223 -0.143 0.000 2.287 108 L HA 0.394 4.734 4.340 -0.000 0.000 0.280 108 L C -1.547 175.377 176.870 0.089 0.000 1.055 108 L CA -1.855 52.989 54.840 0.006 0.000 0.863 108 L CB 2.116 44.205 42.059 0.049 0.000 1.245 108 L HN 0.439 nan 8.230 nan 0.000 0.432 109 P HA -0.102 nan 4.420 nan 0.000 0.215 109 P C -0.426 176.950 177.300 0.127 0.000 1.153 109 P CA 0.941 64.163 63.100 0.203 0.000 0.853 109 P CB 0.262 32.176 31.700 0.358 0.000 0.788 110 V N -0.510 119.496 119.914 0.153 0.000 2.577 110 V HA 0.124 4.244 4.120 -0.000 0.000 0.294 110 V C 0.732 176.798 176.094 -0.047 0.000 1.052 110 V CA -0.469 61.832 62.300 0.001 0.000 0.891 110 V CB 1.719 33.565 31.823 0.039 0.000 1.017 110 V HN -0.141 nan 8.190 nan 0.000 0.436 111 L N 3.894 125.076 121.223 -0.068 0.000 2.034 111 L HA 0.267 4.606 4.340 -0.000 0.000 0.203 111 L C 1.416 178.191 176.870 -0.158 0.000 1.074 111 L CA 1.807 56.582 54.840 -0.108 0.000 0.748 111 L CB -0.144 41.794 42.059 -0.201 0.000 0.905 111 L HN 0.730 nan 8.230 nan 0.000 0.439 112 N N 0.301 118.925 118.700 -0.127 0.000 3.124 112 N HA 0.085 4.825 4.740 -0.000 0.000 0.284 112 N C 0.948 176.456 175.510 -0.004 0.000 1.209 112 N CA 0.226 53.247 53.050 -0.048 0.000 1.149 112 N CB -0.366 38.144 38.487 0.039 0.000 1.434 112 N HN 0.411 nan 8.380 nan 0.000 0.529 113 I N 0.075 120.541 120.570 -0.175 0.000 2.252 113 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 113 I C 1.262 177.300 176.117 -0.132 0.000 1.102 113 I CA 0.778 61.862 61.300 -0.360 0.000 1.385 113 I CB 0.044 37.527 38.000 -0.861 0.000 1.064 113 I HN 0.264 nan 8.210 nan 0.000 0.414 114 D N 0.982 121.350 120.400 -0.053 0.000 2.117 114 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 114 D C 2.226 178.604 176.300 0.129 0.000 0.987 114 D CA 1.626 55.647 54.000 0.035 0.000 0.829 114 D CB -0.579 40.255 40.800 0.056 0.000 0.961 114 D HN 0.392 nan 8.370 nan 0.000 0.460 115 G N -0.648 108.282 108.800 0.216 0.000 2.403 115 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 115 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 115 G C 1.577 176.778 174.900 0.500 0.000 1.154 115 G CA 0.376 45.718 45.100 0.403 0.000 0.784 115 G HN 0.247 nan 8.290 nan 0.000 0.538 116 Y N 1.392 121.875 120.300 0.304 0.000 2.145 116 Y HA -0.044 4.506 4.550 -0.000 0.000 0.286 116 Y C 2.592 178.714 175.900 0.370 0.000 1.145 116 Y CA 1.039 59.346 58.100 0.345 0.000 1.148 116 Y CB -0.259 38.346 38.460 0.242 0.000 0.981 116 Y HN 0.173 nan 8.280 nan 0.000 0.507 117 I N -1.178 119.533 120.570 0.235 0.000 2.208 117 I HA -0.386 3.784 4.170 -0.000 0.000 0.245 117 I C 2.059 178.306 176.117 0.217 0.000 1.097 117 I CA 1.802 63.196 61.300 0.156 0.000 1.363 117 I CB -0.625 37.461 38.000 0.143 0.000 1.051 117 I HN 0.216 nan 8.210 nan 0.000 0.413 118 Y N 1.833 122.189 120.300 0.093 0.000 2.224 118 Y HA -0.285 4.265 4.550 -0.000 0.000 0.289 118 Y C 2.940 178.911 175.900 0.118 0.000 1.146 118 Y CA 2.007 60.119 58.100 0.021 0.000 1.182 118 Y CB -0.485 37.861 38.460 -0.189 0.000 0.983 118 Y HN 0.321 nan 8.280 nan 0.000 0.524 119 T N -4.159 110.592 114.554 0.327 0.000 3.035 119 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 119 T C 1.530 176.365 174.700 0.223 0.000 1.109 119 T CA 1.102 63.382 62.100 0.300 0.000 1.119 119 T CB -0.653 68.526 68.868 0.519 0.000 0.900 119 T HN 0.432 nan 8.240 nan 0.000 0.503 120 W N 2.087 123.427 121.300 0.066 0.000 2.576 120 W HA 0.144 4.803 4.660 -0.000 0.000 0.275 120 W C 2.918 179.423 176.519 -0.023 0.000 1.241 120 W CA 1.087 58.450 57.345 0.030 0.000 1.328 120 W CB -0.174 29.190 29.460 -0.161 0.000 1.092 120 W HN 0.434 nan 8.180 nan 0.000 0.586 121 T N -3.381 111.243 114.554 0.118 0.000 3.010 121 T HA 0.120 4.470 4.350 -0.000 0.000 0.252 121 T C 1.595 176.208 174.700 -0.146 0.000 1.047 121 T CA 0.765 62.864 62.100 -0.002 0.000 1.140 121 T CB 0.132 68.987 68.868 -0.022 0.000 0.885 121 T HN -0.197 nan 8.240 nan 0.000 0.464 122 K N 0.484 120.685 120.400 -0.331 0.000 2.537 122 K HA 0.291 4.611 4.320 -0.000 0.000 0.216 122 K C -0.008 176.413 176.600 -0.300 0.000 1.349 122 K CA 0.036 56.058 56.287 -0.441 0.000 0.841 122 K CB -0.126 31.796 32.500 -0.963 0.000 1.659 122 K HN 0.191 nan 8.250 nan 0.000 0.435 123 N N 1.817 120.327 118.700 -0.317 0.000 2.626 123 N HA 0.099 4.838 4.740 -0.000 0.000 0.249 123 N C 0.413 175.970 175.510 0.077 0.000 1.021 123 N CA 0.042 53.079 53.050 -0.022 0.000 0.886 123 N CB 1.469 40.080 38.487 0.206 0.000 1.149 123 N HN -0.069 nan 8.380 nan 0.000 0.517 124 R N 3.166 123.647 120.500 -0.031 0.000 2.200 124 R HA 0.104 4.444 4.340 -0.000 0.000 0.234 124 R C 0.897 177.136 176.300 -0.102 0.000 1.127 124 R CA 1.557 57.572 56.100 -0.142 0.000 0.989 124 R CB 0.023 30.149 30.300 -0.289 0.000 0.869 124 R HN 0.526 nan 8.270 nan 0.000 0.459 125 M N -0.512 119.097 119.600 0.015 0.000 2.475 125 M HA 0.093 4.573 4.480 -0.000 0.000 0.261 125 M C -0.373 175.967 176.300 0.067 0.000 1.177 125 M CA -0.388 54.911 55.300 -0.000 0.000 0.979 125 M CB -0.605 32.009 32.600 0.025 0.000 1.482 125 M HN 0.178 nan 8.290 nan 0.000 0.484 126 W N 1.760 123.086 121.300 0.043 0.000 2.158 126 W HA 0.026 4.686 4.660 -0.000 0.000 0.339 126 W C 0.998 177.554 176.519 0.062 0.000 1.294 126 W CA 0.611 58.021 57.345 0.107 0.000 1.231 126 W CB 0.882 30.505 29.460 0.271 0.000 1.143 126 W HN 0.321 nan 8.180 nan 0.000 0.571 127 R N 2.566 122.641 120.500 -0.710 0.000 2.306 127 R HA 0.097 4.437 4.340 -0.000 0.000 0.183 127 R C 0.548 176.722 176.300 -0.209 0.000 0.937 127 R CA 0.129 56.004 56.100 -0.376 0.000 1.118 127 R CB 0.199 30.233 30.300 -0.444 0.000 1.224 127 R HN 0.316 nan 8.270 nan 0.000 0.597 128 K N 0.962 121.036 120.400 -0.543 0.000 2.273 128 K HA 0.109 4.429 4.320 -0.000 0.000 0.240 128 K C 0.365 177.143 176.600 0.297 0.000 1.056 128 K CA 0.238 56.486 56.287 -0.065 0.000 0.910 128 K CB 0.529 32.955 32.500 -0.124 0.000 1.196 128 K HN 0.194 nan 8.250 nan 0.000 0.509 129 T N -0.941 113.759 114.554 0.242 0.000 2.681 129 T HA 0.128 4.478 4.350 -0.000 0.000 0.333 129 T C 0.808 175.666 174.700 0.264 0.000 1.049 129 T CA -0.333 61.896 62.100 0.214 0.000 1.002 129 T CB 0.436 69.343 68.868 0.065 0.000 1.161 129 T HN 0.366 nan 8.240 nan 0.000 0.519 130 R N 0.342 120.860 120.500 0.029 0.000 2.629 130 R HA 0.260 4.600 4.340 -0.000 0.000 0.386 130 R C 0.563 176.597 176.300 -0.444 0.000 1.071 130 R CA -0.213 55.789 56.100 -0.163 0.000 1.104 130 R CB -0.142 30.031 30.300 -0.212 0.000 1.370 130 R HN 0.850 nan 8.270 nan 0.000 0.574 131 S N 0.328 115.656 115.700 -0.619 0.000 2.603 131 S HA 0.242 4.712 4.470 -0.000 0.000 0.268 131 S C 0.691 174.841 174.600 -0.749 0.000 1.317 131 S CA -0.480 56.883 58.200 -1.396 0.000 1.012 131 S CB 1.272 63.959 63.200 -0.854 0.000 0.926 131 S HN 0.238 nan 8.310 nan 0.000 0.539 132 T N 0.721 114.846 114.554 -0.715 0.000 2.882 132 T HA 0.433 4.783 4.350 -0.000 0.000 0.287 132 T C -0.382 174.255 174.700 -0.105 0.000 1.014 132 T CA -0.911 61.052 62.100 -0.228 0.000 1.049 132 T CB 0.118 68.963 68.868 -0.040 0.000 1.001 132 T HN 0.666 nan 8.240 nan 0.000 0.525 133 N N 0.220 118.892 118.700 -0.047 0.000 2.269 133 N HA 0.498 5.238 4.740 -0.000 0.000 0.304 133 N C -0.602 174.906 175.510 -0.002 0.000 1.072 133 N CA -0.641 52.404 53.050 -0.008 0.000 0.802 133 N CB 1.963 40.419 38.487 -0.051 0.000 1.348 133 N HN 0.981 nan 8.380 nan 0.000 0.484 134 A N 0.620 123.454 122.820 0.022 0.000 2.526 134 A HA 0.401 4.721 4.320 -0.000 0.000 0.267 134 A C 1.400 178.986 177.584 0.003 0.000 1.095 134 A CA 1.023 53.073 52.037 0.021 0.000 0.775 134 A CB -1.165 17.857 19.000 0.036 0.000 1.036 134 A HN 0.983 nan 8.150 nan 0.000 0.510 135 G N 1.753 110.554 108.800 0.002 0.000 2.304 135 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.252 135 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.252 135 G C 0.738 175.630 174.900 -0.014 0.000 1.014 135 G CA 0.952 46.051 45.100 -0.003 0.000 0.619 135 G HN 1.583 nan 8.290 nan 0.000 0.525 136 T N 0.074 114.612 114.554 -0.028 0.000 2.943 136 T HA 0.554 4.904 4.350 -0.000 0.000 0.284 136 T C 1.936 176.617 174.700 -0.031 0.000 1.015 136 T CA 1.103 63.180 62.100 -0.038 0.000 1.042 136 T CB 1.244 70.070 68.868 -0.069 0.000 1.055 136 T HN 0.750 nan 8.240 nan 0.000 0.500 137 T N 0.073 114.613 114.554 -0.024 0.000 3.055 137 T HA 0.078 4.428 4.350 -0.000 0.000 0.265 137 T C 1.092 175.782 174.700 -0.016 0.000 1.111 137 T CA 0.026 62.117 62.100 -0.015 0.000 1.118 137 T CB -0.799 68.067 68.868 -0.004 0.000 0.909 137 T HN 0.560 nan 8.240 nan 0.000 0.501 138 c N 2.791 121.374 118.600 -0.028 0.000 2.653 138 c HA 0.446 5.016 4.570 -0.000 0.000 0.421 138 c C 0.610 174.693 174.090 -0.012 0.000 1.334 138 c CA -1.112 55.209 56.329 -0.014 0.000 1.885 138 c CB -0.941 41.537 42.510 -0.054 0.000 2.645 138 c HN 0.467 nan 8.230 nan 0.000 0.601 139 I N 2.936 123.543 120.570 0.062 0.000 2.412 139 I HA 0.660 4.830 4.170 -0.000 0.000 0.296 139 I C 0.634 176.867 176.117 0.194 0.000 0.987 139 I CA 0.741 62.073 61.300 0.054 0.000 1.180 139 I CB 0.579 38.555 38.000 -0.039 0.000 1.340 139 I HN 1.028 nan 8.210 nan 0.000 0.455 140 G N 4.251 113.115 108.800 0.106 0.000 2.650 140 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.686 140 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.686 140 G C -0.720 174.308 174.900 0.214 0.000 1.205 140 G CA -0.959 44.250 45.100 0.183 0.000 0.781 140 G HN 0.637 nan 8.290 nan 0.000 0.648 141 T N 1.141 115.799 114.554 0.175 0.000 2.887 141 T HA 0.528 4.878 4.350 -0.000 0.000 0.288 141 T C -0.468 174.305 174.700 0.122 0.000 1.021 141 T CA -0.396 61.810 62.100 0.177 0.000 1.000 141 T CB 1.838 70.734 68.868 0.046 0.000 1.034 141 T HN 0.723 nan 8.240 nan 0.000 0.467 142 D N 3.437 123.912 120.400 0.125 0.000 2.344 142 D HA 0.141 4.781 4.640 -0.000 0.000 0.253 142 D C -1.139 175.299 176.300 0.230 0.000 1.255 142 D CA -2.127 51.988 54.000 0.193 0.000 0.894 142 D CB 1.301 42.216 40.800 0.192 0.000 1.067 142 D HN 0.102 nan 8.370 nan 0.000 0.492 143 P HA -0.143 nan 4.420 nan 0.000 0.218 143 P C 0.735 178.343 177.300 0.513 0.000 1.148 143 P CA 0.725 63.945 63.100 0.201 0.000 0.822 143 P CB 0.360 32.034 31.700 -0.044 0.000 0.784 144 N N -0.405 118.651 118.700 0.593 0.000 2.362 144 N HA 0.006 4.746 4.740 -0.000 0.000 0.204 144 N C 0.842 176.613 175.510 0.434 0.000 1.166 144 N CA 0.103 53.509 53.050 0.593 0.000 0.831 144 N CB -0.245 38.528 38.487 0.476 0.000 1.008 144 N HN -0.117 nan 8.380 nan 0.000 0.472 145 R N -0.858 119.870 120.500 0.380 0.000 2.572 145 R HA 0.227 4.567 4.340 -0.000 0.000 0.370 145 R C 0.333 176.841 176.300 0.347 0.000 1.005 145 R CA -0.071 56.195 56.100 0.278 0.000 1.146 145 R CB -0.327 30.059 30.300 0.143 0.000 1.390 145 R HN 0.262 nan 8.270 nan 0.000 0.553 146 N N 0.011 118.928 118.700 0.361 0.000 2.203 146 N HA 0.117 4.857 4.740 -0.000 0.000 0.207 146 N C -0.658 174.787 175.510 -0.107 0.000 1.130 146 N CA -0.041 53.109 53.050 0.167 0.000 0.861 146 N CB 0.475 38.930 38.487 -0.052 0.000 1.005 146 N HN -0.113 nan 8.380 nan 0.000 0.507 147 F N 0.765 120.764 119.950 0.082 0.000 2.378 147 F HA 0.193 4.720 4.527 -0.000 0.000 0.325 147 F C 0.979 176.770 175.800 -0.014 0.000 1.097 147 F CA -0.805 57.129 58.000 -0.111 0.000 1.079 147 F CB 0.753 39.701 39.000 -0.088 0.000 1.240 147 F HN -0.144 nan 8.300 nan 0.000 0.519 148 D N 2.014 122.425 120.400 0.019 0.000 2.688 148 D HA 0.355 4.995 4.640 -0.000 0.000 0.228 148 D C -0.887 175.592 176.300 0.298 0.000 1.116 148 D CA 0.219 54.287 54.000 0.113 0.000 1.023 148 D CB -0.406 40.424 40.800 0.050 0.000 1.100 148 D HN 0.517 nan 8.370 nan 0.000 0.487 149 A N 0.698 123.656 122.820 0.229 0.000 2.545 149 A HA 0.586 4.905 4.320 -0.000 0.000 0.300 149 A C 1.025 178.336 177.584 -0.455 0.000 1.252 149 A CA -0.319 51.698 52.037 -0.033 0.000 0.753 149 A CB 0.688 19.835 19.000 0.246 0.000 1.144 149 A HN 0.359 nan 8.150 nan 0.000 0.457 150 G N 1.152 109.533 108.800 -0.699 0.000 2.379 150 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.297 150 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.297 150 G C 0.262 175.104 174.900 -0.098 0.000 1.004 150 G CA 0.682 45.486 45.100 -0.492 0.000 0.921 150 G HN 1.614 nan 8.290 nan 0.000 0.511 151 W N -1.008 120.206 121.300 -0.144 0.000 2.476 151 W HA 0.273 4.932 4.660 -0.000 0.000 0.338 151 W C 1.308 177.800 176.519 -0.044 0.000 1.328 151 W CA 0.589 57.895 57.345 -0.065 0.000 1.300 151 W CB -0.202 29.222 29.460 -0.060 0.000 1.252 151 W HN 0.944 nan 8.180 nan 0.000 0.568 152 c N 4.667 122.825 118.600 -0.736 0.000 4.326 152 c HA -0.331 4.239 4.570 -0.000 0.000 0.284 152 c C 2.215 176.068 174.090 -0.394 0.000 1.419 152 c CA 2.160 58.013 56.329 -0.794 0.000 1.920 152 c CB -2.506 39.108 42.510 -1.492 0.000 1.306 152 c HN 0.937 nan 8.230 nan 0.000 0.786 153 T N -4.080 110.344 114.554 -0.217 0.000 2.985 153 T HA 0.245 4.594 4.350 -0.000 0.000 0.266 153 T C 0.654 175.306 174.700 -0.080 0.000 1.076 153 T CA 1.692 63.724 62.100 -0.114 0.000 1.135 153 T CB 0.225 69.066 68.868 -0.045 0.000 0.890 153 T HN 0.900 nan 8.240 nan 0.000 0.480 154 T N -1.015 113.496 114.554 -0.070 0.000 2.942 154 T HA 0.490 4.840 4.350 -0.000 0.000 0.327 154 T C 0.488 175.167 174.700 -0.035 0.000 1.360 154 T CA 0.333 62.404 62.100 -0.048 0.000 1.055 154 T CB 0.983 69.826 68.868 -0.041 0.000 1.261 154 T HN 0.861 nan 8.240 nan 0.000 0.485 155 G N 1.428 110.209 108.800 -0.032 0.000 2.179 155 G HA2 0.157 4.117 3.960 -0.000 0.000 0.257 155 G HA3 0.157 4.117 3.960 -0.000 0.000 0.257 155 G C 0.185 175.073 174.900 -0.021 0.000 1.010 155 G CA 0.358 45.450 45.100 -0.013 0.000 0.736 155 G HN 1.387 nan 8.290 nan 0.000 0.513 156 A N -1.219 121.566 122.820 -0.057 0.000 2.498 156 A HA 0.917 5.237 4.320 -0.000 0.000 0.298 156 A C -0.039 177.502 177.584 -0.071 0.000 1.075 156 A CA 0.517 52.513 52.037 -0.068 0.000 0.714 156 A CB 1.749 20.667 19.000 -0.136 0.000 1.299 156 A HN 1.517 nan 8.150 nan 0.000 0.407 157 S N -0.568 115.118 115.700 -0.024 0.000 2.509 157 S HA 0.507 4.977 4.470 -0.000 0.000 0.297 157 S C 1.031 175.688 174.600 0.096 0.000 1.118 157 S CA 0.288 58.499 58.200 0.019 0.000 1.074 157 S CB 0.898 64.124 63.200 0.043 0.000 1.038 157 S HN 1.309 nan 8.310 nan 0.000 0.498 158 T N 0.164 114.763 114.554 0.076 0.000 3.107 158 T HA 0.180 4.530 4.350 -0.000 0.000 0.249 158 T C 0.088 174.900 174.700 0.187 0.000 1.096 158 T CA -0.203 61.993 62.100 0.161 0.000 1.012 158 T CB -0.171 68.726 68.868 0.047 0.000 0.977 158 T HN 0.482 nan 8.240 nan 0.000 0.527 159 D N 2.609 123.054 120.400 0.076 0.000 2.317 159 D HA 0.252 4.891 4.640 -0.000 0.000 0.234 159 D C -1.613 174.461 176.300 -0.377 0.000 1.112 159 D CA -2.539 51.393 54.000 -0.114 0.000 0.840 159 D CB 2.274 43.031 40.800 -0.072 0.000 1.078 159 D HN -0.016 nan 8.370 nan 0.000 0.486 160 P HA -0.058 nan 4.420 nan 0.000 0.225 160 P C 1.075 178.114 177.300 -0.435 0.000 1.148 160 P CA 0.443 62.839 63.100 -1.174 0.000 0.779 160 P CB 0.140 31.298 31.700 -0.904 0.000 0.780 161 c N -0.685 117.763 118.600 -0.252 0.000 2.562 161 c HA 0.139 4.709 4.570 -0.000 0.000 0.266 161 c C 0.831 174.871 174.090 -0.084 0.000 1.382 161 c CA -0.025 56.233 56.329 -0.120 0.000 1.742 161 c CB -1.406 41.054 42.510 -0.083 0.000 1.812 161 c HN 0.205 nan 8.230 nan 0.000 0.559 162 D N 0.672 121.023 120.400 -0.081 0.000 2.229 162 D HA 0.143 4.783 4.640 -0.000 0.000 0.249 162 D C 0.973 177.249 176.300 -0.040 0.000 1.027 162 D CA -0.301 53.670 54.000 -0.047 0.000 0.923 162 D CB 0.554 41.340 40.800 -0.022 0.000 1.174 162 D HN 0.106 nan 8.370 nan 0.000 0.443 163 E N -0.172 119.981 120.200 -0.079 0.000 2.347 163 E HA -0.073 4.276 4.350 -0.000 0.000 0.196 163 E C 1.048 177.613 176.600 -0.059 0.000 1.008 163 E CA 0.860 57.183 56.400 -0.129 0.000 0.852 163 E CB -0.073 29.528 29.700 -0.165 0.000 0.783 163 E HN 0.520 nan 8.360 nan 0.000 0.505 164 T N -2.046 112.506 114.554 -0.004 0.000 3.243 164 T HA 0.048 4.398 4.350 -0.000 0.000 0.264 164 T C 0.298 175.053 174.700 0.091 0.000 1.000 164 T CA -0.693 61.429 62.100 0.037 0.000 0.901 164 T CB -0.678 68.193 68.868 0.005 0.000 1.083 164 T HN -0.068 nan 8.240 nan 0.000 0.559 165 Y N 2.409 122.696 120.300 -0.022 0.000 2.721 165 Y HA 0.179 4.729 4.550 -0.000 0.000 0.329 165 Y C 1.544 177.467 175.900 0.038 0.000 1.211 165 Y CA -1.498 56.598 58.100 -0.007 0.000 1.512 165 Y CB 0.264 38.722 38.460 -0.004 0.000 1.249 165 Y HN 0.536 nan 8.280 nan 0.000 0.549 166 c N 4.223 122.581 118.600 -0.404 0.000 2.618 166 c HA 0.657 5.227 4.570 -0.000 0.000 0.264 166 c C 1.094 175.013 174.090 -0.286 0.000 1.334 166 c CA 0.027 56.179 56.329 -0.295 0.000 1.731 166 c CB -1.556 40.698 42.510 -0.427 0.000 1.852 166 c HN 1.426 nan 8.230 nan 0.000 0.566 167 G N 1.013 109.095 108.800 -1.196 0.000 2.710 167 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.668 167 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.668 167 G C 0.466 175.285 174.900 -0.135 0.000 1.320 167 G CA 0.284 44.963 45.100 -0.702 0.000 0.860 167 G HN 1.167 nan 8.290 nan 0.000 0.538 168 S N -0.683 115.050 115.700 0.054 0.000 2.496 168 S HA 0.624 5.094 4.470 -0.000 0.000 0.224 168 S C 1.042 175.693 174.600 0.085 0.000 0.996 168 S CA 1.662 59.956 58.200 0.157 0.000 0.927 168 S CB 0.228 63.493 63.200 0.108 0.000 0.774 168 S HN 2.500 nan 8.310 nan 0.000 0.524 169 A N 0.183 122.895 122.820 -0.180 0.000 2.586 169 A HA 0.752 5.071 4.320 -0.000 0.000 0.291 169 A C -0.603 176.306 177.584 -1.126 0.000 1.062 169 A CA -0.551 51.014 52.037 -0.787 0.000 0.666 169 A CB 0.062 18.793 19.000 -0.449 0.000 1.281 169 A HN 0.976 nan 8.150 nan 0.000 0.421 170 A N 0.443 122.238 122.820 -1.708 0.000 2.540 170 A HA 0.485 4.805 4.320 -0.000 0.000 0.239 170 A C 0.683 177.855 177.584 -0.686 0.000 1.061 170 A CA 1.191 52.491 52.037 -1.228 0.000 0.758 170 A CB -0.736 17.692 19.000 -0.954 0.000 0.991 170 A HN 1.500 nan 8.150 nan 0.000 0.502 171 E N 0.752 120.593 120.200 -0.599 0.000 2.791 171 E HA -0.250 4.100 4.350 -0.000 0.000 0.271 171 E C 1.145 177.530 176.600 -0.358 0.000 1.044 171 E CA 0.748 56.840 56.400 -0.513 0.000 0.814 171 E CB -2.096 27.318 29.700 -0.475 0.000 1.400 171 E HN 1.072 nan 8.360 nan 0.000 0.423 172 S N -0.617 114.889 115.700 -0.323 0.000 2.447 172 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 172 S C 0.810 175.323 174.600 -0.145 0.000 1.006 172 S CA 0.498 58.574 58.200 -0.207 0.000 0.957 172 S CB 0.267 63.367 63.200 -0.167 0.000 0.773 172 S HN 0.181 nan 8.310 nan 0.000 0.507 173 E N 1.611 121.707 120.200 -0.174 0.000 2.301 173 E HA 0.302 4.652 4.350 -0.000 0.000 0.275 173 E C 0.548 177.074 176.600 -0.123 0.000 1.030 173 E CA -0.276 56.052 56.400 -0.120 0.000 0.852 173 E CB 0.997 30.619 29.700 -0.130 0.000 1.060 173 E HN 0.336 nan 8.360 nan 0.000 0.401 174 K N 1.709 122.079 120.400 -0.050 0.000 2.103 174 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 174 K C 1.444 177.990 176.600 -0.090 0.000 1.048 174 K CA 1.563 57.819 56.287 -0.052 0.000 0.930 174 K CB 0.137 32.637 32.500 0.001 0.000 0.716 174 K HN 0.333 nan 8.250 nan 0.000 0.444 175 E N -0.350 119.791 120.200 -0.098 0.000 2.072 175 E HA -0.123 4.226 4.350 -0.000 0.000 0.190 175 E C 2.076 178.577 176.600 -0.165 0.000 0.982 175 E CA 1.773 58.101 56.400 -0.120 0.000 0.803 175 E CB -0.242 29.379 29.700 -0.131 0.000 0.755 175 E HN 0.446 nan 8.360 nan 0.000 0.453 176 T N -1.037 113.363 114.554 -0.257 0.000 2.942 176 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 176 T C 1.863 176.296 174.700 -0.445 0.000 1.062 176 T CA 0.991 62.832 62.100 -0.433 0.000 1.139 176 T CB -0.056 68.358 68.868 -0.757 0.000 0.883 176 T HN -0.004 nan 8.240 nan 0.000 0.468 177 K N 1.375 121.575 120.400 -0.334 0.000 2.097 177 K HA 0.095 4.415 4.320 -0.000 0.000 0.205 177 K C 2.600 179.111 176.600 -0.149 0.000 1.050 177 K CA 1.046 57.174 56.287 -0.264 0.000 0.938 177 K CB -0.562 31.819 32.500 -0.199 0.000 0.718 177 K HN 0.401 nan 8.250 nan 0.000 0.442 178 A N 1.242 124.004 122.820 -0.098 0.000 1.902 178 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 178 A C 2.006 179.618 177.584 0.047 0.000 1.181 178 A CA 1.288 53.313 52.037 -0.019 0.000 0.623 178 A CB -0.524 18.462 19.000 -0.023 0.000 0.818 178 A HN 0.379 nan 8.150 nan 0.000 0.443 179 L N -0.483 120.761 121.223 0.035 0.000 2.072 179 L HA 0.083 4.423 4.340 -0.000 0.000 0.205 179 L C 2.632 179.576 176.870 0.123 0.000 1.079 179 L CA 2.041 56.966 54.840 0.141 0.000 0.752 179 L CB -0.872 41.326 42.059 0.231 0.000 0.906 179 L HN 0.316 nan 8.230 nan 0.000 0.436 180 A N -0.725 122.068 122.820 -0.046 0.000 1.902 180 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 180 A C 2.002 179.616 177.584 0.051 0.000 1.181 180 A CA 1.826 53.736 52.037 -0.211 0.000 0.623 180 A CB -0.853 17.793 19.000 -0.591 0.000 0.818 180 A HN 0.503 nan 8.150 nan 0.000 0.443 181 D N -1.080 119.330 120.400 0.018 0.000 2.123 181 D HA -0.150 4.489 4.640 -0.000 0.000 0.196 181 D C 1.609 177.961 176.300 0.086 0.000 0.992 181 D CA 1.333 55.363 54.000 0.050 0.000 0.833 181 D CB -0.446 40.369 40.800 0.025 0.000 0.954 181 D HN 0.476 nan 8.370 nan 0.000 0.455 182 F N 1.127 121.080 119.950 0.006 0.000 2.102 182 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 182 F C 2.194 177.983 175.800 -0.018 0.000 1.105 182 F CA 1.154 59.151 58.000 -0.004 0.000 1.239 182 F CB -0.172 38.836 39.000 0.012 0.000 0.991 182 F HN -0.116 nan 8.300 nan 0.000 0.474 183 I N -0.078 120.554 120.570 0.104 0.000 2.252 183 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 183 I C 2.545 178.657 176.117 -0.008 0.000 1.102 183 I CA 1.142 62.453 61.300 0.019 0.000 1.385 183 I CB -0.505 37.595 38.000 0.167 0.000 1.064 183 I HN 0.077 nan 8.210 nan 0.000 0.414 184 R N 0.748 121.315 120.500 0.112 0.000 2.091 184 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 184 R C 1.835 178.104 176.300 -0.051 0.000 1.136 184 R CA 1.415 57.548 56.100 0.055 0.000 0.959 184 R CB -0.334 30.043 30.300 0.128 0.000 0.856 184 R HN 0.397 nan 8.270 nan 0.000 0.437 185 N N 0.437 119.069 118.700 -0.113 0.000 2.494 185 N HA -0.036 4.704 4.740 -0.000 0.000 0.182 185 N C -0.308 175.069 175.510 -0.221 0.000 1.076 185 N CA 0.665 53.622 53.050 -0.155 0.000 0.908 185 N CB 0.115 38.502 38.487 -0.167 0.000 0.967 185 N HN 0.176 nan 8.380 nan 0.000 0.449 186 N N 0.245 118.768 118.700 -0.295 0.000 2.573 186 N HA 0.040 4.780 4.740 -0.000 0.000 0.262 186 N C 0.277 175.726 175.510 -0.102 0.000 1.029 186 N CA 0.110 53.004 53.050 -0.259 0.000 0.882 186 N CB 1.646 39.811 38.487 -0.536 0.000 1.204 186 N HN 0.000 nan 8.380 nan 0.000 0.519 187 S N 0.826 116.516 115.700 -0.016 0.000 2.426 187 S HA -0.360 4.110 4.470 -0.000 0.000 0.246 187 S C 1.511 176.133 174.600 0.036 0.000 1.339 187 S CA 2.291 60.493 58.200 0.003 0.000 1.672 187 S CB -1.335 61.864 63.200 -0.001 0.000 2.267 187 S HN 0.654 nan 8.310 nan 0.000 0.708 188 S N 1.180 116.924 115.700 0.074 0.000 2.545 188 S HA 0.447 4.917 4.470 -0.000 0.000 0.232 188 S C 0.623 175.317 174.600 0.155 0.000 1.070 188 S CA 0.101 58.374 58.200 0.123 0.000 0.923 188 S CB -0.374 62.946 63.200 0.200 0.000 0.806 188 S HN 0.634 nan 8.310 nan 0.000 0.506 189 I N 3.038 123.725 120.570 0.195 0.000 2.494 189 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 189 I C 0.751 176.971 176.117 0.173 0.000 1.106 189 I CA -0.312 61.138 61.300 0.249 0.000 1.369 189 I CB 0.796 38.973 38.000 0.295 0.000 1.410 189 I HN 0.112 nan 8.210 nan 0.000 0.523 190 K N 5.015 125.524 120.400 0.182 0.000 2.360 190 K HA 0.441 4.760 4.320 -0.000 0.000 0.196 190 K C 0.039 176.811 176.600 0.285 0.000 1.049 190 K CA 0.108 56.506 56.287 0.185 0.000 1.049 190 K CB 0.979 33.574 32.500 0.158 0.000 0.881 190 K HN 0.625 nan 8.250 nan 0.000 0.542 191 A N 0.462 123.465 122.820 0.304 0.000 2.549 191 A HA 0.600 4.920 4.320 -0.000 0.000 0.297 191 A C -2.040 175.807 177.584 0.440 0.000 1.061 191 A CA -0.658 51.609 52.037 0.384 0.000 0.690 191 A CB 1.215 20.434 19.000 0.365 0.000 1.287 191 A HN 0.121 nan 8.150 nan 0.000 0.402 192 Y N 1.932 122.421 120.300 0.314 0.000 2.338 192 Y HA 0.715 5.265 4.550 -0.000 0.000 0.333 192 Y C -1.504 174.616 175.900 0.367 0.000 0.968 192 Y CA -0.971 57.335 58.100 0.343 0.000 1.123 192 Y CB 1.400 40.002 38.460 0.237 0.000 1.165 192 Y HN 0.603 nan 8.280 nan 0.000 0.452 193 L N 6.114 127.213 121.223 -0.208 0.000 2.381 193 L HA 0.567 4.907 4.340 -0.000 0.000 0.274 193 L C -0.425 176.243 176.870 -0.336 0.000 0.988 193 L CA -0.817 53.973 54.840 -0.084 0.000 0.824 193 L CB 2.203 44.299 42.059 0.061 0.000 1.263 193 L HN 0.633 nan 8.230 nan 0.000 0.410 194 T N 4.158 118.613 114.554 -0.165 0.000 2.841 194 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 194 T C -0.675 174.123 174.700 0.164 0.000 0.991 194 T CA -0.451 61.589 62.100 -0.101 0.000 0.966 194 T CB 0.780 69.553 68.868 -0.159 0.000 0.962 194 T HN 0.256 nan 8.240 nan 0.000 0.438 195 I N 6.155 126.801 120.570 0.126 0.000 2.339 195 I HA 0.441 4.611 4.170 -0.000 0.000 0.290 195 I C 0.612 176.838 176.117 0.181 0.000 0.994 195 I CA -0.541 60.873 61.300 0.191 0.000 1.191 195 I CB 0.848 38.923 38.000 0.126 0.000 1.343 195 I HN 0.723 nan 8.210 nan 0.000 0.458 196 H N 3.359 122.533 119.070 0.175 0.000 2.927 196 H HA 0.720 5.276 4.556 -0.000 0.000 0.316 196 H C -0.347 175.138 175.328 0.263 0.000 1.403 196 H CA -0.657 55.525 56.048 0.223 0.000 1.288 196 H CB 2.625 32.508 29.762 0.201 0.000 1.944 196 H HN 0.617 nan 8.280 nan 0.000 0.629 197 S N -0.109 115.873 115.700 0.470 0.000 2.596 197 S HA 0.496 4.966 4.470 -0.000 0.000 0.270 197 S C -1.480 173.382 174.600 0.437 0.000 1.155 197 S CA -0.891 57.559 58.200 0.416 0.000 0.827 197 S CB 1.739 65.210 63.200 0.452 0.000 1.130 197 S HN 0.629 nan 8.310 nan 0.000 0.467 198 Y N -1.343 119.057 120.300 0.167 0.000 2.686 198 Y HA 0.931 5.480 4.550 -0.000 0.000 0.330 198 Y C 0.779 176.656 175.900 -0.037 0.000 1.082 198 Y CA -0.845 57.273 58.100 0.030 0.000 1.158 198 Y CB 1.311 39.721 38.460 -0.083 0.000 1.333 198 Y HN 0.764 nan 8.280 nan 0.000 0.519 199 S N -1.587 114.147 115.700 0.056 0.000 4.596 199 S HA -0.121 4.349 4.470 -0.000 0.000 0.057 199 S C -0.575 173.902 174.600 -0.206 0.000 0.865 199 S CA 0.052 58.211 58.200 -0.069 0.000 0.941 199 S CB -0.943 62.153 63.200 -0.173 0.000 0.424 199 S HN 0.797 nan 8.310 nan 0.000 0.794 200 Q N 0.280 119.858 119.800 -0.370 0.000 2.455 200 Q HA -0.141 4.199 4.340 -0.000 0.000 0.343 200 Q C -0.680 174.776 176.000 -0.906 0.000 1.458 200 Q CA 1.109 56.272 55.803 -1.067 0.000 0.923 200 Q CB -1.121 27.129 28.738 -0.814 0.000 1.149 200 Q HN 0.624 nan 8.270 nan 0.000 0.357 201 M N 0.904 120.220 119.600 -0.473 0.000 2.550 201 M HA 0.606 5.086 4.480 -0.000 0.000 0.292 201 M C -0.621 175.719 176.300 0.067 0.000 1.221 201 M CA -0.780 54.465 55.300 -0.091 0.000 0.873 201 M CB 2.175 34.701 32.600 -0.123 0.000 1.727 201 M HN 0.159 nan 8.290 nan 0.000 0.459 202 I N 3.294 123.890 120.570 0.043 0.000 2.362 202 I HA 0.476 4.646 4.170 -0.000 0.000 0.289 202 I C -1.098 174.998 176.117 -0.034 0.000 0.994 202 I CA -0.600 60.583 61.300 -0.195 0.000 1.158 202 I CB 1.233 39.002 38.000 -0.385 0.000 1.315 202 I HN 0.482 nan 8.210 nan 0.000 0.451 203 L N 7.021 128.216 121.223 -0.047 0.000 2.334 203 L HA 0.574 4.914 4.340 -0.000 0.000 0.273 203 L C -0.815 176.107 176.870 0.087 0.000 1.013 203 L CA -0.913 53.882 54.840 -0.076 0.000 0.816 203 L CB 1.511 43.474 42.059 -0.160 0.000 1.278 203 L HN 0.487 nan 8.230 nan 0.000 0.431 204 Y N 0.547 120.831 120.300 -0.025 0.000 2.662 204 Y HA 0.785 5.335 4.550 -0.000 0.000 0.335 204 Y C -2.858 172.857 175.900 -0.308 0.000 1.066 204 Y CA -3.569 54.409 58.100 -0.203 0.000 1.116 204 Y CB 0.039 38.353 38.460 -0.244 0.000 1.308 204 Y HN 0.277 nan 8.280 nan 0.000 0.502 205 P HA 0.106 nan 4.420 nan 0.000 0.270 205 P C -1.442 175.603 177.300 -0.424 0.000 1.223 205 P CA 0.347 63.089 63.100 -0.596 0.000 0.785 205 P CB 0.322 31.232 31.700 -1.316 0.000 0.923 206 Y N -0.603 119.538 120.300 -0.265 0.000 2.528 206 Y HA 0.311 4.861 4.550 -0.000 0.000 0.335 206 Y C 1.604 177.328 175.900 -0.293 0.000 1.093 206 Y CA 0.222 58.118 58.100 -0.339 0.000 1.134 206 Y CB 1.653 39.795 38.460 -0.531 0.000 1.253 206 Y HN 0.241 nan 8.280 nan 0.000 0.478 207 S N -0.257 115.410 115.700 -0.054 0.000 2.506 207 S HA -0.059 4.411 4.470 -0.000 0.000 0.219 207 S C 1.116 175.698 174.600 -0.030 0.000 1.031 207 S CA -0.049 58.113 58.200 -0.064 0.000 0.911 207 S CB -0.035 63.150 63.200 -0.026 0.000 0.812 207 S HN 0.771 nan 8.310 nan 0.000 0.497 208 Y N 1.443 121.755 120.300 0.019 0.000 2.511 208 Y HA 0.560 5.110 4.550 -0.000 0.000 0.279 208 Y C 0.102 175.927 175.900 -0.125 0.000 1.157 208 Y CA -0.304 57.777 58.100 -0.031 0.000 1.300 208 Y CB -0.066 38.417 38.460 0.039 0.000 1.052 208 Y HN 0.019 nan 8.280 nan 0.000 0.529 209 D N -1.900 118.277 120.400 -0.372 0.000 2.623 209 D HA 0.185 4.825 4.640 -0.000 0.000 0.241 209 D C -0.703 175.385 176.300 -0.352 0.000 1.241 209 D CA -0.964 52.819 54.000 -0.362 0.000 0.788 209 D CB 0.498 41.089 40.800 -0.350 0.000 1.413 209 D HN -0.026 nan 8.370 nan 0.000 0.429 210 Y N 0.494 120.739 120.300 -0.092 0.000 2.529 210 Y HA 0.053 4.603 4.550 -0.000 0.000 0.290 210 Y C 1.146 177.010 175.900 -0.059 0.000 1.177 210 Y CA 0.017 58.078 58.100 -0.064 0.000 1.305 210 Y CB 0.159 38.594 38.460 -0.041 0.000 1.047 210 Y HN 0.138 nan 8.280 nan 0.000 0.522 211 K N 0.950 121.355 120.400 0.008 0.000 2.276 211 K HA 0.246 4.566 4.320 -0.000 0.000 0.259 211 K C -0.679 175.980 176.600 0.098 0.000 1.001 211 K CA -0.199 56.089 56.287 0.001 0.000 0.927 211 K CB 0.782 33.209 32.500 -0.122 0.000 0.969 211 K HN 0.113 nan 8.250 nan 0.000 0.490 212 L N 2.021 123.320 121.223 0.126 0.000 2.334 212 L HA 0.427 4.767 4.340 -0.000 0.000 0.275 212 L C -1.916 175.084 176.870 0.216 0.000 1.036 212 L CA -2.695 52.244 54.840 0.164 0.000 0.807 212 L CB 1.438 43.562 42.059 0.108 0.000 1.231 212 L HN 0.697 nan 8.230 nan 0.000 0.438 213 P HA 0.015 nan 4.420 nan 0.000 0.272 213 P C 0.119 177.484 177.300 0.108 0.000 1.223 213 P CA -0.200 62.927 63.100 0.045 0.000 0.784 213 P CB 1.050 32.452 31.700 -0.497 0.000 0.923 214 E N 1.957 122.266 120.200 0.183 0.000 2.118 214 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 214 E C 1.037 177.675 176.600 0.063 0.000 0.992 214 E CA 1.622 58.089 56.400 0.112 0.000 0.804 214 E CB -0.368 29.393 29.700 0.102 0.000 0.741 214 E HN 0.636 nan 8.360 nan 0.000 0.458 215 N N -0.457 118.276 118.700 0.055 0.000 2.451 215 N HA 0.017 4.757 4.740 -0.000 0.000 0.264 215 N C 0.370 175.839 175.510 -0.068 0.000 1.167 215 N CA 0.278 53.328 53.050 0.000 0.000 0.898 215 N CB -0.032 38.449 38.487 -0.010 0.000 1.176 215 N HN 0.163 nan 8.380 nan 0.000 0.507 216 N N 0.498 119.160 118.700 -0.063 0.000 2.289 216 N HA -0.187 4.552 4.740 -0.000 0.000 0.184 216 N C 1.746 177.177 175.510 -0.132 0.000 1.016 216 N CA 1.033 54.009 53.050 -0.123 0.000 0.872 216 N CB -0.032 38.462 38.487 0.013 0.000 0.973 216 N HN 0.336 nan 8.380 nan 0.000 0.433 217 A N 0.747 123.535 122.820 -0.054 0.000 1.898 217 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 217 A C 2.211 179.754 177.584 -0.067 0.000 1.181 217 A CA 1.463 53.479 52.037 -0.035 0.000 0.620 217 A CB -0.795 18.205 19.000 -0.001 0.000 0.819 217 A HN 0.533 nan 8.150 nan 0.000 0.442 218 E N -0.097 120.064 120.200 -0.064 0.000 2.047 218 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 218 E C 1.955 178.480 176.600 -0.124 0.000 0.987 218 E CA 1.112 57.476 56.400 -0.060 0.000 0.799 218 E CB -0.204 29.513 29.700 0.027 0.000 0.752 218 E HN 0.615 nan 8.360 nan 0.000 0.449 219 L N 1.208 122.309 121.223 -0.204 0.000 2.046 219 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 219 L C 2.725 179.346 176.870 -0.414 0.000 1.077 219 L CA 1.089 55.743 54.840 -0.310 0.000 0.747 219 L CB -0.640 40.989 42.059 -0.716 0.000 0.896 219 L HN 0.308 nan 8.230 nan 0.000 0.432 220 N N 0.321 118.742 118.700 -0.464 0.000 2.142 220 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 220 N C 1.520 176.982 175.510 -0.079 0.000 1.023 220 N CA 1.235 54.203 53.050 -0.136 0.000 0.852 220 N CB 0.013 38.539 38.487 0.065 0.000 0.998 220 N HN 0.358 nan 8.380 nan 0.000 0.424 221 N N 1.167 119.800 118.700 -0.111 0.000 2.244 221 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 221 N C 1.727 177.113 175.510 -0.206 0.000 1.016 221 N CA 0.352 53.326 53.050 -0.127 0.000 0.866 221 N CB -0.342 38.091 38.487 -0.090 0.000 0.980 221 N HN 0.254 nan 8.380 nan 0.000 0.430 222 L N 1.303 122.389 121.223 -0.228 0.000 2.027 222 L HA 0.044 4.384 4.340 -0.000 0.000 0.206 222 L C 2.150 178.830 176.870 -0.316 0.000 1.074 222 L CA 1.339 56.030 54.840 -0.248 0.000 0.745 222 L CB -0.995 40.932 42.059 -0.220 0.000 0.898 222 L HN 0.084 nan 8.230 nan 0.000 0.433 223 A N -0.536 122.088 122.820 -0.327 0.000 1.902 223 A HA -0.269 4.050 4.320 -0.000 0.000 0.217 223 A C 2.452 179.570 177.584 -0.778 0.000 1.181 223 A CA 2.007 53.764 52.037 -0.467 0.000 0.623 223 A CB -0.653 18.259 19.000 -0.146 0.000 0.818 223 A HN 0.495 nan 8.150 nan 0.000 0.443 224 K N -0.218 119.648 120.400 -0.890 0.000 2.032 224 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 224 K C 2.134 178.415 176.600 -0.530 0.000 1.048 224 K CA 1.425 57.172 56.287 -0.900 0.000 0.927 224 K CB -0.361 31.880 32.500 -0.432 0.000 0.712 224 K HN 0.351 nan 8.250 nan 0.000 0.441 225 A N 0.922 123.458 122.820 -0.473 0.000 1.930 225 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 225 A C 2.290 179.416 177.584 -0.764 0.000 1.175 225 A CA 1.669 53.358 52.037 -0.581 0.000 0.627 225 A CB -0.602 18.019 19.000 -0.632 0.000 0.815 225 A HN 0.503 nan 8.150 nan 0.000 0.443 226 A N 0.010 122.438 122.820 -0.654 0.000 1.930 226 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 226 A C 2.282 179.646 177.584 -0.366 0.000 1.175 226 A CA 1.996 53.746 52.037 -0.478 0.000 0.627 226 A CB -1.097 17.715 19.000 -0.312 0.000 0.815 226 A HN 1.122 nan 8.150 nan 0.000 0.443 227 V N -1.711 117.984 119.914 -0.365 0.000 2.548 227 V HA -0.127 3.993 4.120 -0.000 0.000 0.249 227 V C 2.153 178.132 176.094 -0.191 0.000 1.055 227 V CA 2.260 64.407 62.300 -0.256 0.000 1.065 227 V CB -0.836 30.917 31.823 -0.117 0.000 0.681 227 V HN 0.545 nan 8.190 nan 0.000 0.462 228 K N 0.625 120.891 120.400 -0.224 0.000 2.026 228 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 228 K C 2.269 178.771 176.600 -0.164 0.000 1.048 228 K CA 2.020 58.207 56.287 -0.167 0.000 0.929 228 K CB -0.200 32.188 32.500 -0.187 0.000 0.713 228 K HN 0.519 nan 8.250 nan 0.000 0.439 229 E N 1.125 121.186 120.200 -0.233 0.000 2.077 229 E HA -0.186 4.163 4.350 -0.000 0.000 0.193 229 E C 1.925 178.457 176.600 -0.113 0.000 0.989 229 E CA 1.152 57.454 56.400 -0.162 0.000 0.800 229 E CB -0.271 29.320 29.700 -0.181 0.000 0.746 229 E HN 0.403 nan 8.360 nan 0.000 0.452 230 L N -0.443 120.691 121.223 -0.149 0.000 2.083 230 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 230 L C 2.144 178.964 176.870 -0.084 0.000 1.083 230 L CA 1.565 56.319 54.840 -0.142 0.000 0.752 230 L CB -0.338 41.542 42.059 -0.298 0.000 0.899 230 L HN 0.249 nan 8.230 nan 0.000 0.433 231 A N -0.800 121.978 122.820 -0.069 0.000 2.121 231 A HA -0.169 4.150 4.320 -0.000 0.000 0.218 231 A C 2.240 179.809 177.584 -0.025 0.000 1.154 231 A CA 1.592 53.622 52.037 -0.012 0.000 0.679 231 A CB -0.981 18.020 19.000 0.001 0.000 0.795 231 A HN 0.627 nan 8.150 nan 0.000 0.458 232 T N -2.623 111.898 114.554 -0.054 0.000 3.007 232 T HA -0.050 4.300 4.350 -0.000 0.000 0.270 232 T C 1.584 176.217 174.700 -0.111 0.000 1.107 232 T CA 1.347 63.410 62.100 -0.063 0.000 1.118 232 T CB -0.221 68.614 68.868 -0.056 0.000 0.889 232 T HN 0.162 nan 8.240 nan 0.000 0.506 233 L N -0.535 120.590 121.223 -0.164 0.000 2.121 233 L HA 0.333 4.673 4.340 -0.000 0.000 0.200 233 L C 1.270 177.795 176.870 -0.576 0.000 1.077 233 L CA 1.403 56.001 54.840 -0.403 0.000 0.766 233 L CB -0.337 41.451 42.059 -0.452 0.000 0.931 233 L HN 0.275 nan 8.230 nan 0.000 0.452 234 Y N -1.203 119.108 120.300 0.019 0.000 2.563 234 Y HA 0.496 5.046 4.550 -0.000 0.000 0.250 234 Y C 1.468 177.386 175.900 0.029 0.000 1.126 234 Y CA -0.105 58.010 58.100 0.024 0.000 1.231 234 Y CB 0.375 38.850 38.460 0.026 0.000 1.288 234 Y HN 0.178 nan 8.280 nan 0.000 0.537 235 G N 0.594 109.465 108.800 0.119 0.000 2.141 235 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.242 235 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.242 235 G C 0.145 175.113 174.900 0.113 0.000 0.982 235 G CA 0.287 45.442 45.100 0.092 0.000 0.662 235 G HN 0.217 nan 8.290 nan 0.000 0.527 236 T N 2.233 116.879 114.554 0.154 0.000 2.888 236 T HA 0.427 4.777 4.350 -0.000 0.000 0.301 236 T C 0.339 175.162 174.700 0.205 0.000 1.001 236 T CA 0.207 62.418 62.100 0.185 0.000 1.147 236 T CB 1.112 70.129 68.868 0.250 0.000 0.931 236 T HN 0.169 nan 8.240 nan 0.000 0.541 237 K N 3.437 123.950 120.400 0.188 0.000 2.263 237 K HA 0.333 4.653 4.320 -0.000 0.000 0.272 237 K C -0.915 175.831 176.600 0.245 0.000 1.033 237 K CA -0.449 55.946 56.287 0.180 0.000 0.884 237 K CB 0.926 33.483 32.500 0.095 0.000 1.107 237 K HN 0.520 nan 8.250 nan 0.000 0.460 238 Y N 0.476 120.801 120.300 0.041 0.000 2.420 238 Y HA 0.239 4.789 4.550 -0.000 0.000 0.334 238 Y C 1.203 177.148 175.900 0.076 0.000 1.094 238 Y CA -0.528 57.598 58.100 0.044 0.000 1.126 238 Y CB 1.543 40.021 38.460 0.030 0.000 1.217 238 Y HN 0.571 nan 8.280 nan 0.000 0.462 239 T N -0.170 114.467 114.554 0.138 0.000 2.937 239 T HA 0.783 5.133 4.350 -0.000 0.000 0.283 239 T C -1.247 173.556 174.700 0.172 0.000 1.012 239 T CA -0.587 61.564 62.100 0.084 0.000 0.997 239 T CB 1.709 70.531 68.868 -0.077 0.000 1.136 239 T HN 0.565 nan 8.240 nan 0.000 0.551 240 Y N -2.852 117.433 120.300 -0.025 0.000 2.656 240 Y HA 0.786 5.336 4.550 -0.000 0.000 0.334 240 Y C -0.326 175.535 175.900 -0.065 0.000 1.179 240 Y CA -0.819 57.261 58.100 -0.033 0.000 1.050 240 Y CB 0.980 39.454 38.460 0.024 0.000 1.308 240 Y HN 1.277 nan 8.280 nan 0.000 0.456 241 G N 0.006 108.770 108.800 -0.061 0.000 2.359 241 G HA2 0.385 4.344 3.960 -0.000 0.000 0.293 241 G HA3 0.385 4.344 3.960 -0.000 0.000 0.293 241 G C -3.611 170.700 174.900 -0.983 0.000 1.300 241 G CA -1.202 43.668 45.100 -0.383 0.000 0.888 241 G HN 0.492 nan 8.290 nan 0.000 0.541 242 P HA 0.233 nan 4.420 nan 0.000 0.268 242 P C 1.244 178.294 177.300 -0.417 0.000 1.204 242 P CA 0.731 63.386 63.100 -0.741 0.000 0.768 242 P CB 0.946 32.455 31.700 -0.319 0.000 0.842 243 G N 3.006 111.598 108.800 -0.347 0.000 2.440 243 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 243 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 243 G C 1.513 176.292 174.900 -0.202 0.000 1.154 243 G CA 0.942 45.885 45.100 -0.263 0.000 0.767 243 G HN 0.549 nan 8.290 nan 0.000 0.552 244 A N 0.451 123.183 122.820 -0.146 0.000 1.933 244 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 244 A C 2.555 180.171 177.584 0.053 0.000 1.175 244 A CA 2.734 54.715 52.037 -0.093 0.000 0.628 244 A CB -0.753 18.123 19.000 -0.206 0.000 0.814 244 A HN 0.587 nan 8.150 nan 0.000 0.444 245 T N -5.376 109.205 114.554 0.046 0.000 3.044 245 T HA 0.095 4.445 4.350 -0.000 0.000 0.250 245 T C 1.459 176.130 174.700 -0.048 0.000 1.081 245 T CA 1.191 63.324 62.100 0.055 0.000 1.040 245 T CB 0.115 69.004 68.868 0.034 0.000 0.962 245 T HN 0.226 nan 8.240 nan 0.000 0.506 246 T N 1.069 115.551 114.554 -0.119 0.000 3.010 246 T HA 0.337 4.687 4.350 -0.000 0.000 0.252 246 T C 1.381 175.987 174.700 -0.157 0.000 1.047 246 T CA 0.531 62.536 62.100 -0.157 0.000 1.140 246 T CB 0.061 68.799 68.868 -0.217 0.000 0.885 246 T HN 0.317 nan 8.240 nan 0.000 0.464 247 I N -0.473 119.972 120.570 -0.208 0.000 3.674 247 I HA 0.346 4.516 4.170 -0.000 0.000 0.248 247 I C -1.339 174.678 176.117 -0.167 0.000 1.134 247 I CA 0.088 61.219 61.300 -0.282 0.000 1.519 247 I CB 0.848 38.523 38.000 -0.540 0.000 1.598 247 I HN 0.291 nan 8.210 nan 0.000 0.442 248 Y N -2.003 118.266 120.300 -0.052 0.000 2.717 248 Y HA 0.621 5.170 4.550 -0.000 0.000 0.345 248 Y C -3.091 172.778 175.900 -0.052 0.000 1.187 248 Y CA -2.998 55.083 58.100 -0.032 0.000 1.128 248 Y CB -0.785 37.656 38.460 -0.031 0.000 1.360 248 Y HN -0.120 nan 8.280 nan 0.000 0.467 249 P HA 0.440 nan 4.420 nan 0.000 0.265 249 P C -0.825 176.567 177.300 0.154 0.000 1.193 249 P CA 0.628 63.742 63.100 0.024 0.000 0.765 249 P CB 0.666 32.313 31.700 -0.088 0.000 0.823 250 A N 2.618 125.497 122.820 0.097 0.000 2.667 250 A HA 0.617 4.937 4.320 -0.000 0.000 0.291 250 A C -0.234 177.430 177.584 0.134 0.000 1.123 250 A CA -0.459 51.664 52.037 0.143 0.000 0.832 250 A CB 0.468 19.587 19.000 0.199 0.000 1.396 250 A HN 0.522 nan 8.150 nan 0.000 0.401 251 A N 0.780 123.669 122.820 0.115 0.000 2.332 251 A HA 0.682 5.002 4.320 -0.000 0.000 0.258 251 A C 1.480 179.163 177.584 0.165 0.000 1.087 251 A CA 0.570 52.702 52.037 0.157 0.000 0.802 251 A CB 0.033 19.070 19.000 0.061 0.000 1.042 251 A HN 2.715 nan 8.150 nan 0.000 0.489 252 G N -0.039 108.900 108.800 0.230 0.000 2.136 252 G HA2 0.061 4.021 3.960 -0.000 0.000 0.242 252 G HA3 0.061 4.021 3.960 -0.000 0.000 0.242 252 G C 0.722 175.858 174.900 0.394 0.000 0.989 252 G CA 0.530 45.837 45.100 0.345 0.000 0.682 252 G HN 1.840 nan 8.290 nan 0.000 0.522 253 G N -0.127 108.853 108.800 0.301 0.000 2.503 253 G HA2 0.586 4.546 3.960 -0.000 0.000 0.257 253 G HA3 0.586 4.546 3.960 -0.000 0.000 0.257 253 G C 1.211 176.147 174.900 0.060 0.000 1.214 253 G CA 0.861 46.079 45.100 0.197 0.000 0.839 253 G HN 1.236 nan 8.290 nan 0.000 0.559 254 S N 0.545 116.083 115.700 -0.270 0.000 2.402 254 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 254 S C 1.738 176.206 174.600 -0.219 0.000 1.021 254 S CA 1.610 59.388 58.200 -0.704 0.000 0.974 254 S CB -0.186 62.490 63.200 -0.872 0.000 0.800 254 S HN 0.696 nan 8.310 nan 0.000 0.484 255 D N 1.981 122.400 120.400 0.032 0.000 2.117 255 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 255 D C 1.223 177.578 176.300 0.091 0.000 0.982 255 D CA 1.352 55.451 54.000 0.165 0.000 0.828 255 D CB -0.924 39.983 40.800 0.180 0.000 0.967 255 D HN 0.255 nan 8.370 nan 0.000 0.464 256 D N -0.198 120.283 120.400 0.135 0.000 2.117 256 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 256 D C 1.674 178.172 176.300 0.330 0.000 0.987 256 D CA 0.723 54.876 54.000 0.255 0.000 0.829 256 D CB -0.658 40.443 40.800 0.503 0.000 0.961 256 D HN 0.400 nan 8.370 nan 0.000 0.460 257 W N 1.935 123.295 121.300 0.100 0.000 2.355 257 W HA -0.119 4.541 4.660 -0.000 0.000 0.309 257 W C 2.339 178.847 176.519 -0.017 0.000 1.206 257 W CA 2.291 59.678 57.345 0.070 0.000 1.284 257 W CB -0.386 29.117 29.460 0.072 0.000 1.145 257 W HN -0.046 nan 8.180 nan 0.000 0.502 258 A N -0.559 122.149 122.820 -0.186 0.000 1.908 258 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 258 A C 1.910 179.301 177.584 -0.322 0.000 1.181 258 A CA 1.786 53.541 52.037 -0.469 0.000 0.627 258 A CB -1.665 17.023 19.000 -0.520 0.000 0.818 258 A HN 0.581 nan 8.150 nan 0.000 0.445 259 Y N 0.944 121.101 120.300 -0.239 0.000 2.181 259 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 259 Y C 1.495 177.285 175.900 -0.184 0.000 1.146 259 Y CA 2.050 60.026 58.100 -0.207 0.000 1.164 259 Y CB -0.083 38.235 38.460 -0.236 0.000 0.982 259 Y HN 0.327 nan 8.280 nan 0.000 0.515 260 D N -0.463 119.896 120.400 -0.067 0.000 2.371 260 D HA -0.097 4.543 4.640 -0.000 0.000 0.221 260 D C 1.472 177.596 176.300 -0.294 0.000 0.986 260 D CA 0.598 54.544 54.000 -0.090 0.000 0.899 260 D CB -0.034 40.831 40.800 0.109 0.000 0.902 260 D HN 0.457 nan 8.370 nan 0.000 0.530 261 Q N -0.654 118.856 119.800 -0.484 0.000 2.403 261 Q HA 0.198 4.538 4.340 -0.000 0.000 0.203 261 Q C 1.435 177.225 176.000 -0.350 0.000 0.932 261 Q CA 0.531 56.042 55.803 -0.486 0.000 0.945 261 Q CB 0.696 28.990 28.738 -0.740 0.000 1.045 261 Q HN 0.319 nan 8.270 nan 0.000 0.511 262 G N 0.803 109.378 108.800 -0.375 0.000 2.184 262 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.206 262 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.206 262 G C 0.135 174.839 174.900 -0.327 0.000 0.995 262 G CA -0.363 44.532 45.100 -0.342 0.000 0.651 262 G HN 0.324 nan 8.290 nan 0.000 0.511 263 I N 2.412 122.797 120.570 -0.308 0.000 2.372 263 I HA 0.142 4.312 4.170 -0.000 0.000 0.298 263 I C 1.812 177.787 176.117 -0.237 0.000 1.137 263 I CA 0.278 61.471 61.300 -0.178 0.000 1.314 263 I CB 0.724 38.686 38.000 -0.063 0.000 1.444 263 I HN 0.341 nan 8.210 nan 0.000 0.541 264 K N 4.662 124.860 120.400 -0.337 0.000 2.432 264 K HA -0.067 4.253 4.320 -0.000 0.000 0.196 264 K C -0.434 175.882 176.600 -0.473 0.000 1.038 264 K CA 0.777 56.770 56.287 -0.491 0.000 0.986 264 K CB 0.045 32.177 32.500 -0.613 0.000 0.782 264 K HN 0.357 nan 8.250 nan 0.000 0.485 265 Y N 1.545 121.893 120.300 0.080 0.000 2.478 265 Y HA 0.353 4.903 4.550 -0.000 0.000 0.329 265 Y C -0.465 175.441 175.900 0.010 0.000 0.967 265 Y CA -0.986 57.141 58.100 0.044 0.000 1.255 265 Y CB 1.676 40.269 38.460 0.222 0.000 1.103 265 Y HN -0.055 nan 8.280 nan 0.000 0.497 266 S N 4.494 120.070 115.700 -0.206 0.000 2.672 266 S HA 0.813 5.283 4.470 -0.000 0.000 0.291 266 S C -1.495 172.879 174.600 -0.376 0.000 1.145 266 S CA -0.424 57.755 58.200 -0.035 0.000 1.013 266 S CB 0.222 63.494 63.200 0.120 0.000 1.017 266 S HN 0.350 nan 8.310 nan 0.000 0.487 267 F N 1.600 121.699 119.950 0.249 0.000 2.578 267 F HA 0.474 5.001 4.527 -0.000 0.000 0.311 267 F C 0.356 176.252 175.800 0.160 0.000 1.094 267 F CA -0.614 57.486 58.000 0.167 0.000 0.923 267 F CB 2.457 41.563 39.000 0.176 0.000 1.230 267 F HN 0.303 nan 8.300 nan 0.000 0.450 268 T N 3.083 117.784 114.554 0.246 0.000 2.771 268 T HA 0.512 4.862 4.350 -0.000 0.000 0.281 268 T C -0.933 173.845 174.700 0.130 0.000 0.982 268 T CA -0.328 61.876 62.100 0.173 0.000 0.978 268 T CB 0.261 69.119 68.868 -0.016 0.000 0.930 268 T HN 0.147 nan 8.240 nan 0.000 0.447 269 F N 2.537 122.553 119.950 0.110 0.000 2.408 269 F HA 0.361 4.888 4.527 -0.000 0.000 0.344 269 F C 0.919 176.800 175.800 0.135 0.000 1.112 269 F CA -0.980 57.092 58.000 0.119 0.000 1.096 269 F CB 1.143 40.178 39.000 0.060 0.000 1.129 269 F HN 0.342 nan 8.300 nan 0.000 0.486 270 E N 5.341 125.676 120.200 0.225 0.000 2.092 270 E HA 0.328 4.678 4.350 -0.000 0.000 0.271 270 E C -0.106 176.587 176.600 0.154 0.000 0.919 270 E CA -0.243 56.252 56.400 0.158 0.000 0.760 270 E CB 1.519 31.215 29.700 -0.006 0.000 1.106 270 E HN 0.543 nan 8.360 nan 0.000 0.408 271 L N 1.518 122.883 121.223 0.237 0.000 2.600 271 L HA 0.376 4.716 4.340 -0.000 0.000 0.221 271 L C 1.295 178.257 176.870 0.152 0.000 1.197 271 L CA -0.805 54.184 54.840 0.249 0.000 0.838 271 L CB 0.184 42.386 42.059 0.237 0.000 1.474 271 L HN 0.258 nan 8.230 nan 0.000 0.514 272 R N 0.389 120.990 120.500 0.167 0.000 2.811 272 R HA -0.006 4.334 4.340 -0.000 0.000 0.265 272 R C -0.624 175.760 176.300 0.140 0.000 1.026 272 R CA -0.166 56.004 56.100 0.117 0.000 1.142 272 R CB 0.195 30.566 30.300 0.118 0.000 1.027 272 R HN 0.631 nan 8.270 nan 0.000 0.465 273 D N 0.607 121.038 120.400 0.050 0.000 2.424 273 D HA 0.109 4.749 4.640 -0.000 0.000 0.239 273 D C 0.076 176.393 176.300 0.028 0.000 1.246 273 D CA -0.254 53.753 54.000 0.012 0.000 1.129 273 D CB 0.318 41.109 40.800 -0.015 0.000 1.199 273 D HN 0.248 nan 8.370 nan 0.000 0.584 274 K N -1.287 119.097 120.400 -0.027 0.000 2.455 274 K HA 0.433 4.753 4.320 -0.000 0.000 0.206 274 K C 0.264 176.858 176.600 -0.010 0.000 1.027 274 K CA 0.242 56.547 56.287 0.030 0.000 1.113 274 K CB 1.480 33.971 32.500 -0.017 0.000 0.850 274 K HN 0.658 nan 8.250 nan 0.000 0.503 275 G N 1.477 110.132 108.800 -0.242 0.000 2.367 275 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.181 275 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.181 275 G C 0.879 175.559 174.900 -0.368 0.000 1.000 275 G CA -0.017 44.878 45.100 -0.341 0.000 0.693 275 G HN 0.233 nan 8.290 nan 0.000 0.480 276 R N -0.417 119.873 120.500 -0.350 0.000 2.080 276 R HA -0.005 4.334 4.340 -0.000 0.000 0.236 276 R C 1.956 177.885 176.300 -0.618 0.000 1.137 276 R CA 2.233 58.046 56.100 -0.478 0.000 0.943 276 R CB -0.210 29.759 30.300 -0.551 0.000 0.846 276 R HN 0.528 nan 8.270 nan 0.000 0.431 277 Y N -1.210 118.939 120.300 -0.252 0.000 2.498 277 Y HA 0.256 4.806 4.550 -0.000 0.000 0.259 277 Y C 1.525 177.190 175.900 -0.392 0.000 1.086 277 Y CA 0.055 58.011 58.100 -0.241 0.000 1.287 277 Y CB 0.719 39.088 38.460 -0.153 0.000 1.146 277 Y HN 0.448 nan 8.280 nan 0.000 0.523 278 G N 1.269 109.713 108.800 -0.593 0.000 2.561 278 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.289 278 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.289 278 G C 0.562 175.083 174.900 -0.630 0.000 1.169 278 G CA 0.691 45.005 45.100 -1.309 0.000 0.980 278 G HN 0.194 nan 8.290 nan 0.000 0.550 279 F N 0.695 120.585 119.950 -0.099 0.000 2.365 279 F HA 0.225 4.752 4.527 -0.000 0.000 0.300 279 F C 2.137 177.859 175.800 -0.130 0.000 1.090 279 F CA 0.740 58.747 58.000 0.012 0.000 1.408 279 F CB -0.044 38.967 39.000 0.018 0.000 1.060 279 F HN 0.148 nan 8.300 nan 0.000 0.534 280 I N 1.959 122.524 120.570 -0.009 0.000 2.664 280 I HA 0.098 4.267 4.170 -0.000 0.000 0.291 280 I C -0.045 176.053 176.117 -0.031 0.000 1.120 280 I CA -0.615 60.629 61.300 -0.093 0.000 1.503 280 I CB -1.360 36.587 38.000 -0.088 0.000 1.506 280 I HN -0.079 nan 8.210 nan 0.000 0.621 281 L N 5.447 126.691 121.223 0.034 0.000 2.462 281 L HA 0.313 4.653 4.340 -0.000 0.000 0.272 281 L C -2.033 174.883 176.870 0.076 0.000 1.166 281 L CA -0.973 53.908 54.840 0.068 0.000 0.880 281 L CB 0.093 42.261 42.059 0.181 0.000 1.142 281 L HN 0.099 nan 8.230 nan 0.000 0.473 282 P HA 0.019 nan 4.420 nan 0.000 0.266 282 P C 0.132 177.424 177.300 -0.012 0.000 1.195 282 P CA 0.069 63.078 63.100 -0.151 0.000 0.768 282 P CB 0.453 31.929 31.700 -0.374 0.000 0.838 283 E N 1.139 121.339 120.200 -0.001 0.000 2.209 283 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 283 E C 1.564 178.084 176.600 -0.134 0.000 0.993 283 E CA 1.615 57.923 56.400 -0.153 0.000 0.819 283 E CB -0.197 29.420 29.700 -0.137 0.000 0.745 283 E HN 0.542 nan 8.360 nan 0.000 0.477 284 S N 0.293 115.934 115.700 -0.097 0.000 2.547 284 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 284 S C 1.646 176.186 174.600 -0.101 0.000 0.980 284 S CA 0.640 58.787 58.200 -0.088 0.000 0.941 284 S CB 0.070 63.223 63.200 -0.078 0.000 0.763 284 S HN 0.229 nan 8.310 nan 0.000 0.532 285 Q N -0.176 119.563 119.800 -0.100 0.000 2.282 285 Q HA 0.360 4.700 4.340 -0.000 0.000 0.206 285 Q C 1.531 177.469 176.000 -0.103 0.000 0.878 285 Q CA -0.113 55.629 55.803 -0.100 0.000 0.944 285 Q CB -0.015 28.688 28.738 -0.058 0.000 1.100 285 Q HN 0.598 nan 8.270 nan 0.000 0.509 286 I N 0.843 121.345 120.570 -0.113 0.000 2.099 286 I HA -0.371 3.798 4.170 -0.000 0.000 0.239 286 I C 2.615 178.582 176.117 -0.251 0.000 1.066 286 I CA 1.579 62.803 61.300 -0.127 0.000 1.324 286 I CB -0.279 37.618 38.000 -0.172 0.000 1.037 286 I HN 0.316 nan 8.210 nan 0.000 0.401 287 Q N 1.040 120.679 119.800 -0.267 0.000 2.077 287 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 287 Q C 2.281 178.025 176.000 -0.426 0.000 0.989 287 Q CA 2.373 57.897 55.803 -0.465 0.000 0.853 287 Q CB -0.164 28.513 28.738 -0.102 0.000 0.907 287 Q HN 0.547 nan 8.270 nan 0.000 0.418 288 A N -0.109 122.544 122.820 -0.277 0.000 1.902 288 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 288 A C 2.236 179.743 177.584 -0.129 0.000 1.181 288 A CA 1.896 53.758 52.037 -0.292 0.000 0.623 288 A CB -0.989 17.587 19.000 -0.706 0.000 0.818 288 A HN 0.528 nan 8.150 nan 0.000 0.443 289 T N -0.670 113.799 114.554 -0.141 0.000 2.708 289 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 289 T C 1.924 176.584 174.700 -0.067 0.000 1.037 289 T CA 1.688 63.766 62.100 -0.038 0.000 1.146 289 T CB -0.672 68.205 68.868 0.014 0.000 0.865 289 T HN 0.583 nan 8.240 nan 0.000 0.435 290 C N 1.354 120.518 119.300 -0.227 0.000 2.440 290 C HA -0.003 4.457 4.460 -0.000 0.000 0.278 290 C C 2.770 177.640 174.990 -0.200 0.000 1.295 290 C CA 0.273 59.148 59.018 -0.239 0.000 1.738 290 C CB -0.991 26.202 27.740 -0.912 0.000 1.987 290 C HN 0.625 nan 8.230 nan 0.000 0.492 291 E N 1.039 121.077 120.200 -0.270 0.000 2.077 291 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 291 E C 2.231 178.911 176.600 0.133 0.000 0.989 291 E CA 1.548 57.992 56.400 0.072 0.000 0.800 291 E CB -0.277 29.530 29.700 0.178 0.000 0.746 291 E HN 0.805 nan 8.360 nan 0.000 0.452 292 E N 0.423 120.699 120.200 0.127 0.000 2.107 292 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 292 E C 1.800 178.405 176.600 0.009 0.000 0.982 292 E CA 1.339 57.789 56.400 0.084 0.000 0.809 292 E CB -0.235 29.553 29.700 0.147 0.000 0.756 292 E HN -0.004 nan 8.360 nan 0.000 0.459 293 T N 1.188 115.726 114.554 -0.026 0.000 2.821 293 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 293 T C 1.805 176.497 174.700 -0.014 0.000 1.046 293 T CA 1.213 63.213 62.100 -0.167 0.000 1.139 293 T CB -0.083 68.468 68.868 -0.528 0.000 0.871 293 T HN 0.123 nan 8.240 nan 0.000 0.454 294 M N 0.968 120.718 119.600 0.250 0.000 2.144 294 M HA -0.027 4.453 4.480 -0.000 0.000 0.260 294 M C 2.166 178.607 176.300 0.235 0.000 1.067 294 M CA 1.366 56.894 55.300 0.379 0.000 1.095 294 M CB -1.238 31.602 32.600 0.401 0.000 1.365 294 M HN 0.303 nan 8.290 nan 0.000 0.406 295 L N -0.962 120.348 121.223 0.146 0.000 2.141 295 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 295 L C 2.655 179.594 176.870 0.116 0.000 1.094 295 L CA 0.993 55.905 54.840 0.119 0.000 0.763 295 L CB -0.919 41.174 42.059 0.057 0.000 0.908 295 L HN 0.250 nan 8.230 nan 0.000 0.437 296 A N 0.325 123.182 122.820 0.061 0.000 1.897 296 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 296 A C 2.161 179.830 177.584 0.143 0.000 1.181 296 A CA 1.022 53.102 52.037 0.071 0.000 0.620 296 A CB -0.349 18.692 19.000 0.068 0.000 0.821 296 A HN 0.214 nan 8.150 nan 0.000 0.443 297 I N 0.249 120.871 120.570 0.087 0.000 2.226 297 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 297 I C 2.181 178.413 176.117 0.191 0.000 1.100 297 I CA 1.641 62.993 61.300 0.086 0.000 1.374 297 I CB -1.229 36.838 38.000 0.111 0.000 1.057 297 I HN 0.367 nan 8.210 nan 0.000 0.413 298 K N -0.350 120.205 120.400 0.258 0.000 2.148 298 K HA -0.216 4.103 4.320 -0.000 0.000 0.204 298 K C 2.222 178.955 176.600 0.221 0.000 1.050 298 K CA 1.256 57.739 56.287 0.326 0.000 0.942 298 K CB -0.332 32.392 32.500 0.374 0.000 0.724 298 K HN 0.245 nan 8.250 nan 0.000 0.446 299 Y N 1.275 121.624 120.300 0.082 0.000 2.200 299 Y HA -0.234 4.316 4.550 -0.000 0.000 0.290 299 Y C 1.986 177.897 175.900 0.019 0.000 1.137 299 Y CA 1.054 59.172 58.100 0.030 0.000 1.163 299 Y CB -0.056 38.393 38.460 -0.019 0.000 0.988 299 Y HN -0.253 nan 8.280 nan 0.000 0.518 300 V N -0.482 119.522 119.914 0.150 0.000 2.343 300 V HA -0.328 3.791 4.120 -0.000 0.000 0.247 300 V C 2.242 178.328 176.094 -0.014 0.000 1.051 300 V CA 2.423 64.762 62.300 0.064 0.000 1.036 300 V CB -1.127 30.743 31.823 0.078 0.000 0.654 300 V HN 0.468 nan 8.190 nan 0.000 0.451 301 T N 0.175 114.694 114.554 -0.059 0.000 2.720 301 T HA -0.234 4.115 4.350 -0.000 0.000 0.268 301 T C 1.844 176.311 174.700 -0.388 0.000 1.037 301 T CA 1.998 63.941 62.100 -0.261 0.000 1.144 301 T CB -0.486 68.125 68.868 -0.429 0.000 0.864 301 T HN 0.530 nan 8.240 nan 0.000 0.444 302 N N 0.145 118.678 118.700 -0.278 0.000 2.104 302 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 302 N C 1.613 177.068 175.510 -0.092 0.000 1.024 302 N CA 1.281 54.290 53.050 -0.068 0.000 0.853 302 N CB -0.358 38.110 38.487 -0.032 0.000 1.008 302 N HN 0.498 nan 8.380 nan 0.000 0.424 303 Y N 0.254 120.396 120.300 -0.262 0.000 2.163 303 Y HA -0.107 4.443 4.550 -0.000 0.000 0.288 303 Y C 2.124 177.961 175.900 -0.105 0.000 1.136 303 Y CA 1.406 59.402 58.100 -0.173 0.000 1.147 303 Y CB -0.485 37.829 38.460 -0.243 0.000 0.987 303 Y HN -0.068 nan 8.280 nan 0.000 0.509 304 V N 0.296 120.126 119.914 -0.140 0.000 2.392 304 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 304 V C 2.383 178.375 176.094 -0.169 0.000 1.059 304 V CA 1.745 63.897 62.300 -0.247 0.000 1.051 304 V CB -0.960 30.762 31.823 -0.169 0.000 0.658 304 V HN 0.467 nan 8.190 nan 0.000 0.455 305 L N 1.381 122.508 121.223 -0.160 0.000 2.081 305 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 305 L C 2.128 178.918 176.870 -0.133 0.000 1.080 305 L CA 2.371 57.144 54.840 -0.111 0.000 0.754 305 L CB -1.027 41.009 42.059 -0.039 0.000 0.893 305 L HN 0.313 nan 8.230 nan 0.000 0.433 306 G N -3.043 105.623 108.800 -0.222 0.000 3.042 306 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.212 306 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.212 306 G C 0.568 175.085 174.900 -0.637 0.000 1.166 306 G CA -0.001 44.870 45.100 -0.382 0.000 0.767 306 G HN 0.579 nan 8.290 nan 0.000 0.546 307 H N -0.004 118.910 119.070 -0.260 0.000 2.790 307 H HA 0.289 4.844 4.556 -0.000 0.000 0.232 307 H C 0.336 175.665 175.328 0.002 0.000 1.313 307 H CA -0.432 55.522 56.048 -0.157 0.000 1.011 307 H CB 0.296 29.901 29.762 -0.262 0.000 2.105 307 H HN 0.129 nan 8.280 nan 0.000 0.580 308 L N 0.000 121.249 121.223 0.043 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 308 L CA 0.000 54.882 54.840 0.070 0.000 0.813 308 L CB 0.000 42.067 42.059 0.013 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502