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 1z5r_1_B 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 0.000 174.906 174.900 0.010 0.000 0.946 6 G CA 0.000 45.108 45.100 0.014 0.000 0.502 7 H N 0.074 119.103 119.070 -0.068 0.000 2.525 7 H HA 0.705 5.261 4.556 0.000 0.000 0.339 7 H C -0.824 174.415 175.328 -0.150 0.000 1.109 7 H CA 0.547 56.512 56.048 -0.138 0.000 1.352 7 H CB 1.711 31.384 29.762 -0.148 0.000 1.461 7 H HN 0.524 nan 8.280 nan 0.000 0.533 8 S N 3.743 118.949 115.700 -0.823 0.000 2.548 8 S HA 0.208 4.678 4.470 0.000 0.000 0.276 8 S C -0.262 173.915 174.600 -0.704 0.000 1.129 8 S CA -0.663 57.237 58.200 -0.499 0.000 0.931 8 S CB 0.717 63.796 63.200 -0.202 0.000 1.068 8 S HN 0.615 nan 8.310 nan 0.000 0.480 9 Y N 1.943 122.075 120.300 -0.280 0.000 2.561 9 Y HA 0.223 4.774 4.550 0.000 0.000 0.291 9 Y C 1.727 177.672 175.900 0.075 0.000 1.141 9 Y CA 0.518 58.560 58.100 -0.098 0.000 1.303 9 Y CB 0.312 38.742 38.460 -0.050 0.000 1.015 9 Y HN 0.671 nan 8.280 nan 0.000 0.547 10 E N 0.105 120.378 120.200 0.122 0.000 2.585 10 E HA 0.166 4.516 4.350 0.000 0.000 0.206 10 E C -0.260 176.275 176.600 -0.107 0.000 1.007 10 E CA 0.057 56.495 56.400 0.063 0.000 1.028 10 E CB 0.383 30.149 29.700 0.110 0.000 1.087 10 E HN 0.243 nan 8.360 nan 0.000 0.455 11 K N 0.285 120.580 120.400 -0.175 0.000 2.508 11 K HA 0.337 4.658 4.320 0.000 0.000 0.260 11 K C -1.378 175.106 176.600 -0.195 0.000 0.949 11 K CA -0.892 55.270 56.287 -0.208 0.000 0.834 11 K CB 1.690 34.136 32.500 -0.091 0.000 1.365 11 K HN -0.093 nan 8.250 nan 0.000 0.437 12 Y N 1.337 121.737 120.300 0.167 0.000 2.393 12 Y HA 0.162 4.712 4.550 0.000 0.000 0.338 12 Y C 0.500 176.564 175.900 0.273 0.000 1.029 12 Y CA -0.385 57.854 58.100 0.231 0.000 1.239 12 Y CB 0.379 39.042 38.460 0.339 0.000 1.170 12 Y HN 0.271 nan 8.280 nan 0.000 0.515 13 N N 3.161 122.009 118.700 0.246 0.000 2.443 13 N HA 0.131 4.871 4.740 0.000 0.000 0.295 13 N C -0.490 174.847 175.510 -0.290 0.000 1.076 13 N CA -0.697 52.348 53.050 -0.009 0.000 0.919 13 N CB 1.257 39.700 38.487 -0.073 0.000 1.176 13 N HN 0.668 nan 8.380 nan 0.000 0.487 14 N N 0.313 118.463 118.700 -0.917 0.000 2.354 14 N HA -0.054 4.686 4.740 0.000 0.000 0.246 14 N C 1.100 176.388 175.510 -0.369 0.000 1.285 14 N CA -0.534 51.687 53.050 -1.381 0.000 0.925 14 N CB 0.941 38.541 38.487 -1.479 0.000 1.174 14 N HN 0.686 nan 8.380 nan 0.000 0.478 15 W N 0.374 121.465 121.300 -0.348 0.000 2.338 15 W HA -0.203 4.457 4.660 0.000 0.000 0.304 15 W C 1.342 177.846 176.519 -0.025 0.000 1.212 15 W CA 1.669 59.004 57.345 -0.017 0.000 1.264 15 W CB 0.082 29.587 29.460 0.075 0.000 1.142 15 W HN 0.747 nan 8.180 nan 0.000 0.512 16 E N -0.233 119.838 120.200 -0.216 0.000 2.118 16 E HA -0.210 4.140 4.350 0.000 0.000 0.195 16 E C 1.898 178.316 176.600 -0.303 0.000 0.992 16 E CA 2.224 58.446 56.400 -0.297 0.000 0.804 16 E CB -0.256 29.358 29.700 -0.143 0.000 0.741 16 E HN 0.161 nan 8.360 nan 0.000 0.458 17 T N 1.222 115.635 114.554 -0.234 0.000 2.812 17 T HA -0.047 4.303 4.350 0.000 0.000 0.264 17 T C 2.021 176.656 174.700 -0.107 0.000 1.042 17 T CA 1.043 63.059 62.100 -0.141 0.000 1.140 17 T CB -0.112 68.690 68.868 -0.111 0.000 0.870 17 T HN 0.173 nan 8.240 nan 0.000 0.445 18 I N 1.107 121.590 120.570 -0.145 0.000 2.179 18 I HA -0.175 3.995 4.170 0.000 0.000 0.242 18 I C 2.759 178.726 176.117 -0.250 0.000 1.088 18 I CA 1.451 62.708 61.300 -0.073 0.000 1.357 18 I CB -0.414 37.617 38.000 0.052 0.000 1.051 18 I HN 0.353 nan 8.210 nan 0.000 0.409 19 E N 1.562 121.314 120.200 -0.747 0.000 2.058 19 E HA -0.277 4.073 4.350 0.000 0.000 0.194 19 E C 2.256 178.592 176.600 -0.439 0.000 0.997 19 E CA 1.616 57.568 56.400 -0.746 0.000 0.801 19 E CB -0.079 29.091 29.700 -0.883 0.000 0.746 19 E HN 0.472 nan 8.360 nan 0.000 0.450 20 A N 0.500 123.134 122.820 -0.311 0.000 1.933 20 A HA -0.190 4.130 4.320 0.000 0.000 0.218 20 A C 1.884 179.342 177.584 -0.209 0.000 1.175 20 A CA 1.414 53.318 52.037 -0.221 0.000 0.628 20 A CB -1.179 17.733 19.000 -0.147 0.000 0.814 20 A HN 0.728 nan 8.150 nan 0.000 0.444 21 W N 1.797 122.877 121.300 -0.366 0.000 2.358 21 W HA -0.218 4.442 4.660 0.000 0.000 0.303 21 W C 2.463 178.763 176.519 -0.365 0.000 1.208 21 W CA 2.910 59.991 57.345 -0.439 0.000 1.274 21 W CB -0.584 28.451 29.460 -0.708 0.000 1.138 21 W HN 0.400 nan 8.180 nan 0.000 0.515 22 T N -1.007 113.238 114.554 -0.515 0.000 2.833 22 T HA -0.252 4.098 4.350 0.000 0.000 0.269 22 T C 1.750 176.054 174.700 -0.659 0.000 1.054 22 T CA 1.734 63.382 62.100 -0.753 0.000 1.135 22 T CB -0.435 68.108 68.868 -0.541 0.000 0.869 22 T HN 0.078 nan 8.240 nan 0.000 0.466 23 K N 1.138 121.222 120.400 -0.528 0.000 2.031 23 K HA 0.014 4.334 4.320 0.000 0.000 0.205 23 K C 2.568 178.957 176.600 -0.351 0.000 1.049 23 K CA 1.526 57.577 56.287 -0.393 0.000 0.939 23 K CB -0.733 31.585 32.500 -0.303 0.000 0.717 23 K HN 0.360 nan 8.250 nan 0.000 0.438 24 Q N 0.150 119.734 119.800 -0.360 0.000 2.020 24 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 24 Q C 2.028 177.823 176.000 -0.343 0.000 0.982 24 Q CA 1.811 57.439 55.803 -0.293 0.000 0.838 24 Q CB -0.687 27.912 28.738 -0.232 0.000 0.899 24 Q HN 0.180 nan 8.270 nan 0.000 0.423 25 V N -0.192 119.382 119.914 -0.566 0.000 2.490 25 V HA -0.258 3.862 4.120 0.000 0.000 0.250 25 V C 1.753 177.624 176.094 -0.371 0.000 1.061 25 V CA 2.398 64.385 62.300 -0.522 0.000 1.064 25 V CB -0.481 30.803 31.823 -0.898 0.000 0.670 25 V HN 0.554 nan 8.190 nan 0.000 0.461 26 T N -0.097 114.227 114.554 -0.384 0.000 2.809 26 T HA -0.122 4.228 4.350 0.000 0.000 0.260 26 T C 2.033 176.621 174.700 -0.186 0.000 1.039 26 T CA 1.668 63.613 62.100 -0.260 0.000 1.141 26 T CB -0.315 68.402 68.868 -0.252 0.000 0.869 26 T HN 0.776 nan 8.240 nan 0.000 0.437 27 S N 2.051 117.639 115.700 -0.188 0.000 2.399 27 S HA -0.113 4.357 4.470 0.000 0.000 0.231 27 S C 1.790 176.323 174.600 -0.111 0.000 1.022 27 S CA 1.021 59.141 58.200 -0.134 0.000 0.983 27 S CB -0.444 62.680 63.200 -0.128 0.000 0.803 27 S HN 0.580 nan 8.310 nan 0.000 0.480 28 E N 1.452 121.577 120.200 -0.125 0.000 2.358 28 E HA 0.107 4.457 4.350 0.000 0.000 0.195 28 E C 0.041 176.592 176.600 -0.082 0.000 1.010 28 E CA 0.358 56.702 56.400 -0.093 0.000 0.856 28 E CB -0.006 29.640 29.700 -0.090 0.000 0.795 28 E HN 0.565 nan 8.360 nan 0.000 0.504 29 N N 0.757 119.396 118.700 -0.102 0.000 2.646 29 N HA 0.079 4.820 4.740 0.000 0.000 0.303 29 N C -2.250 173.204 175.510 -0.093 0.000 1.921 29 N CA -0.667 52.330 53.050 -0.088 0.000 0.872 29 N CB 1.218 39.647 38.487 -0.096 0.000 1.327 29 N HN 0.074 nan 8.380 nan 0.000 0.492 30 P HA -0.113 nan 4.420 nan 0.000 0.222 30 P C 0.625 177.884 177.300 -0.068 0.000 1.147 30 P CA 1.200 64.257 63.100 -0.072 0.000 0.790 30 P CB 0.235 31.900 31.700 -0.059 0.000 0.780 31 D N -1.349 119.009 120.400 -0.071 0.000 2.363 31 D HA -0.037 4.603 4.640 0.000 0.000 0.226 31 D C 1.412 177.634 176.300 -0.130 0.000 1.020 31 D CA 0.298 54.250 54.000 -0.080 0.000 0.892 31 D CB -0.300 40.463 40.800 -0.062 0.000 0.900 31 D HN 0.146 nan 8.370 nan 0.000 0.531 32 L N -0.566 120.577 121.223 -0.133 0.000 3.076 32 L HA 0.421 4.761 4.340 0.000 0.000 0.271 32 L C -0.269 176.532 176.870 -0.114 0.000 1.152 32 L CA 0.060 54.797 54.840 -0.172 0.000 0.996 32 L CB 0.906 42.842 42.059 -0.205 0.000 1.453 32 L HN -0.082 nan 8.230 nan 0.000 0.571 33 I N -0.467 120.045 120.570 -0.096 0.000 2.569 33 I HA 0.401 4.571 4.170 0.000 0.000 0.290 33 I C -0.600 175.476 176.117 -0.069 0.000 1.088 33 I CA -0.482 60.769 61.300 -0.081 0.000 1.047 33 I CB 2.241 40.172 38.000 -0.116 0.000 1.237 33 I HN -0.006 nan 8.210 nan 0.000 0.421 34 S N 5.556 121.233 115.700 -0.037 0.000 2.521 34 S HA 0.669 5.139 4.470 0.000 0.000 0.295 34 S C -0.772 173.832 174.600 0.007 0.000 1.098 34 S CA -0.911 57.281 58.200 -0.013 0.000 0.999 34 S CB 2.368 65.581 63.200 0.021 0.000 1.034 34 S HN 0.710 nan 8.310 nan 0.000 0.483 35 R N 1.448 121.944 120.500 -0.006 0.000 2.445 35 R HA 0.684 5.025 4.340 0.000 0.000 0.308 35 R C -0.642 175.709 176.300 0.085 0.000 0.961 35 R CA -0.206 55.904 56.100 0.017 0.000 0.862 35 R CB 1.371 31.624 30.300 -0.078 0.000 1.144 35 R HN 0.972 nan 8.270 nan 0.000 0.447 36 T N -0.029 114.612 114.554 0.145 0.000 2.865 36 T HA 0.759 5.109 4.350 0.000 0.000 0.294 36 T C -0.902 173.925 174.700 0.212 0.000 1.119 36 T CA -0.953 61.246 62.100 0.166 0.000 1.007 36 T CB 1.845 70.809 68.868 0.161 0.000 1.225 36 T HN 0.579 nan 8.240 nan 0.000 0.515 37 A N 0.994 123.914 122.820 0.165 0.000 2.330 37 A HA 0.727 5.047 4.320 0.000 0.000 0.327 37 A C 0.892 178.514 177.584 0.063 0.000 1.155 37 A CA -1.163 50.925 52.037 0.084 0.000 0.803 37 A CB 0.226 19.232 19.000 0.011 0.000 1.208 37 A HN 1.172 nan 8.150 nan 0.000 0.477 38 I N -0.352 120.238 120.570 0.033 0.000 3.956 38 I HA 0.586 4.757 4.170 0.000 0.000 0.333 38 I C 0.583 176.727 176.117 0.045 0.000 1.302 38 I CA 0.284 61.625 61.300 0.067 0.000 1.122 38 I CB 0.031 38.067 38.000 0.060 0.000 1.013 38 I HN 0.748 nan 8.210 nan 0.000 0.405 39 G N 1.095 109.895 108.800 0.000 0.000 2.327 39 G HA2 0.355 4.315 3.960 0.000 0.000 0.291 39 G HA3 0.355 4.315 3.960 0.000 0.000 0.291 39 G C -1.026 173.843 174.900 -0.052 0.000 1.290 39 G CA -0.087 45.004 45.100 -0.016 0.000 0.857 39 G HN 0.242 nan 8.290 nan 0.000 0.520 40 T N -1.733 112.790 114.554 -0.051 0.000 2.887 40 T HA 0.753 5.103 4.350 0.000 0.000 0.288 40 T C 0.697 175.363 174.700 -0.057 0.000 1.021 40 T CA 0.335 62.397 62.100 -0.064 0.000 1.000 40 T CB 1.493 70.329 68.868 -0.053 0.000 1.034 40 T HN 1.557 nan 8.240 nan 0.000 0.467 41 T N -0.020 114.496 114.554 -0.064 0.000 2.732 41 T HA 0.295 4.645 4.350 0.000 0.000 0.287 41 T C 0.951 175.665 174.700 0.023 0.000 0.993 41 T CA -0.669 61.414 62.100 -0.028 0.000 0.966 41 T CB 0.078 68.914 68.868 -0.053 0.000 1.047 41 T HN 0.499 nan 8.240 nan 0.000 0.527 42 F N 0.470 120.382 119.950 -0.063 0.000 2.161 42 F HA 0.073 4.600 4.527 0.000 0.000 0.300 42 F C 1.719 177.497 175.800 -0.035 0.000 1.089 42 F CA 1.386 59.360 58.000 -0.045 0.000 1.282 42 F CB -0.429 38.550 39.000 -0.034 0.000 1.010 42 F HN 0.400 nan 8.300 nan 0.000 0.485 43 L N -0.258 120.952 121.223 -0.022 0.000 2.629 43 L HA 0.279 4.619 4.340 0.000 0.000 0.230 43 L C 1.493 178.312 176.870 -0.086 0.000 1.151 43 L CA 0.493 55.278 54.840 -0.092 0.000 0.924 43 L CB -0.815 41.265 42.059 0.035 0.000 1.137 43 L HN 0.400 nan 8.230 nan 0.000 0.457 44 G N -0.117 108.629 108.800 -0.091 0.000 2.136 44 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 44 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 44 G C 0.097 174.985 174.900 -0.021 0.000 0.989 44 G CA -0.282 44.782 45.100 -0.061 0.000 0.682 44 G HN 0.388 nan 8.290 nan 0.000 0.522 45 N N 0.401 119.085 118.700 -0.027 0.000 2.513 45 N HA 0.229 4.969 4.740 0.000 0.000 0.274 45 N C 0.133 175.611 175.510 -0.054 0.000 1.189 45 N CA -0.179 52.876 53.050 0.008 0.000 0.975 45 N CB 0.418 38.852 38.487 -0.088 0.000 1.157 45 N HN 0.471 nan 8.380 nan 0.000 0.465 46 N N 0.755 119.429 118.700 -0.043 0.000 2.458 46 N HA 0.232 4.972 4.740 0.000 0.000 0.270 46 N C -0.251 174.982 175.510 -0.461 0.000 1.102 46 N CA -0.232 52.638 53.050 -0.300 0.000 0.967 46 N CB 1.119 39.301 38.487 -0.509 0.000 1.078 46 N HN 0.369 nan 8.380 nan 0.000 0.471 47 I N 3.947 124.333 120.570 -0.307 0.000 2.260 47 I HA 0.079 4.249 4.170 0.000 0.000 0.297 47 I C -0.404 175.632 176.117 -0.135 0.000 1.143 47 I CA -0.346 60.845 61.300 -0.182 0.000 1.271 47 I CB -0.510 37.437 38.000 -0.089 0.000 1.461 47 I HN 0.379 nan 8.210 nan 0.000 0.530 48 Y N 5.962 126.383 120.300 0.201 0.000 2.336 48 Y HA 0.400 4.950 4.550 0.000 0.000 0.331 48 Y C 0.021 175.978 175.900 0.095 0.000 1.211 48 Y CA -0.544 57.646 58.100 0.151 0.000 1.346 48 Y CB 0.646 39.217 38.460 0.184 0.000 1.271 48 Y HN 0.389 nan 8.280 nan 0.000 0.538 49 L N 3.955 125.308 121.223 0.217 0.000 2.409 49 L HA 0.573 4.913 4.340 0.000 0.000 0.272 49 L C -1.669 175.268 176.870 0.112 0.000 0.980 49 L CA -0.594 54.298 54.840 0.086 0.000 0.826 49 L CB 1.395 43.406 42.059 -0.081 0.000 1.268 49 L HN 0.531 nan 8.230 nan 0.000 0.407 50 L N 4.698 125.979 121.223 0.096 0.000 2.287 50 L HA 0.523 4.863 4.340 0.000 0.000 0.287 50 L C -0.197 176.731 176.870 0.096 0.000 1.022 50 L CA -0.613 54.270 54.840 0.070 0.000 0.814 50 L CB 1.530 43.609 42.059 0.034 0.000 1.217 50 L HN 0.580 nan 8.230 nan 0.000 0.420 51 K N 3.588 124.033 120.400 0.075 0.000 2.268 51 K HA 0.443 4.763 4.320 0.000 0.000 0.276 51 K C -1.158 175.424 176.600 -0.029 0.000 1.080 51 K CA -0.482 55.789 56.287 -0.026 0.000 0.910 51 K CB 0.989 33.483 32.500 -0.010 0.000 1.163 51 K HN 0.370 nan 8.250 nan 0.000 0.465 52 V N 3.391 123.320 119.914 0.025 0.000 2.370 52 V HA 0.747 4.867 4.120 0.000 0.000 0.279 52 V C 0.463 176.614 176.094 0.095 0.000 1.029 52 V CA -0.313 62.033 62.300 0.076 0.000 0.870 52 V CB 0.907 32.833 31.823 0.171 0.000 0.984 52 V HN 0.996 nan 8.190 nan 0.000 0.451 53 G N 3.793 112.589 108.800 -0.006 0.000 2.340 53 G HA2 0.257 4.218 3.960 0.000 0.000 0.300 53 G HA3 0.257 4.218 3.960 0.000 0.000 0.300 53 G C -1.520 173.302 174.900 -0.130 0.000 1.488 53 G CA -0.941 44.139 45.100 -0.034 0.000 0.878 53 G HN 0.345 nan 8.290 nan 0.000 0.618 54 K N 1.406 121.711 120.400 -0.159 0.000 2.310 54 K HA 0.355 4.675 4.320 0.000 0.000 0.290 54 K C -2.214 174.338 176.600 -0.079 0.000 1.077 54 K CA -1.487 54.697 56.287 -0.172 0.000 0.922 54 K CB 1.014 33.423 32.500 -0.153 0.000 1.057 54 K HN 0.172 nan 8.250 nan 0.000 0.479 55 P HA -0.009 nan 4.420 nan 0.000 0.261 55 P C -0.254 177.036 177.300 -0.017 0.000 1.173 55 P CA 0.315 63.395 63.100 -0.033 0.000 0.760 55 P CB 0.643 32.328 31.700 -0.026 0.000 0.783 56 G N 2.872 111.669 108.800 -0.005 0.000 2.576 56 G HA2 0.567 4.527 3.960 0.000 0.000 0.290 56 G HA3 0.567 4.527 3.960 0.000 0.000 0.290 56 G C -3.217 171.690 174.900 0.012 0.000 1.442 56 G CA -0.905 44.198 45.100 0.004 0.000 0.792 56 G HN 0.339 nan 8.290 nan 0.000 0.491 57 P HA 0.302 nan 4.420 nan 0.000 0.286 57 P C -0.438 176.875 177.300 0.021 0.000 1.261 57 P CA -0.415 62.697 63.100 0.019 0.000 0.821 57 P CB 1.033 32.742 31.700 0.016 0.000 1.013 58 N N -0.202 118.514 118.700 0.027 0.000 2.716 58 N HA -0.167 4.573 4.740 0.000 0.000 0.250 58 N C -0.484 175.043 175.510 0.029 0.000 1.033 58 N CA 1.077 54.144 53.050 0.029 0.000 0.727 58 N CB -1.429 37.071 38.487 0.022 0.000 0.950 58 N HN 0.593 nan 8.380 nan 0.000 0.541 59 K N 0.979 121.398 120.400 0.031 0.000 2.205 59 K HA 0.342 4.662 4.320 0.000 0.000 0.279 59 K C -1.727 174.895 176.600 0.035 0.000 1.027 59 K CA -1.213 55.087 56.287 0.022 0.000 0.932 59 K CB 1.043 33.546 32.500 0.005 0.000 1.032 59 K HN 0.043 nan 8.250 nan 0.000 0.466 60 P HA 0.212 nan 4.420 nan 0.000 0.275 60 P C -1.234 176.087 177.300 0.034 0.000 1.266 60 P CA -0.506 62.621 63.100 0.046 0.000 0.793 60 P CB 0.960 32.680 31.700 0.034 0.000 1.074 61 A N 0.159 123.030 122.820 0.085 0.000 2.587 61 A HA 0.733 5.053 4.320 0.000 0.000 0.293 61 A C -1.104 176.567 177.584 0.145 0.000 1.087 61 A CA -0.724 51.370 52.037 0.094 0.000 0.692 61 A CB 1.144 20.324 19.000 0.300 0.000 1.291 61 A HN 0.419 nan 8.150 nan 0.000 0.407 62 I N 0.946 121.573 120.570 0.095 0.000 2.465 62 I HA 0.391 4.562 4.170 0.000 0.000 0.291 62 I C -1.214 175.139 176.117 0.392 0.000 1.014 62 I CA -0.326 61.094 61.300 0.201 0.000 1.093 62 I CB 1.809 39.834 38.000 0.043 0.000 1.267 62 I HN 0.689 nan 8.210 nan 0.000 0.431 63 F N 7.753 127.908 119.950 0.340 0.000 2.420 63 F HA 0.647 5.175 4.527 0.000 0.000 0.342 63 F C -0.387 175.529 175.800 0.193 0.000 1.113 63 F CA -0.516 57.713 58.000 0.381 0.000 1.059 63 F CB 1.355 40.641 39.000 0.477 0.000 1.128 63 F HN 0.384 nan 8.300 nan 0.000 0.475 64 M N 6.581 126.069 119.600 -0.187 0.000 2.326 64 M HA 0.344 4.824 4.480 0.000 0.000 0.292 64 M C -2.159 174.014 176.300 -0.212 0.000 1.081 64 M CA -0.463 54.749 55.300 -0.147 0.000 0.919 64 M CB 1.708 34.191 32.600 -0.195 0.000 1.634 64 M HN 0.730 nan 8.290 nan 0.000 0.451 65 D N 3.124 123.524 120.400 0.000 0.000 2.490 65 D HA 0.740 5.381 4.640 0.000 0.000 0.232 65 D C -1.393 174.966 176.300 0.099 0.000 1.053 65 D CA -0.465 53.612 54.000 0.129 0.000 0.914 65 D CB 1.961 43.049 40.800 0.480 0.000 1.431 65 D HN 0.654 nan 8.370 nan 0.000 0.483 66 c N -0.545 118.111 118.600 0.094 0.000 3.044 66 c HA 0.895 5.465 4.570 0.000 0.000 0.315 66 c C 1.073 175.092 174.090 -0.118 0.000 1.320 66 c CA -0.020 56.310 56.329 0.001 0.000 1.582 66 c CB 0.970 43.490 42.510 0.016 0.000 2.039 66 c HN 1.168 nan 8.230 nan 0.000 0.466 67 G N 0.394 108.954 108.800 -0.400 0.000 2.198 67 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 67 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 67 G C 0.284 175.115 174.900 -0.115 0.000 1.025 67 G CA 0.497 45.208 45.100 -0.648 0.000 0.769 67 G HN 0.635 nan 8.290 nan 0.000 0.507 68 F N 0.361 120.139 119.950 -0.286 0.000 2.102 68 F HA 0.108 4.635 4.527 0.000 0.000 0.298 68 F C 1.947 177.652 175.800 -0.159 0.000 1.105 68 F CA 1.557 59.416 58.000 -0.236 0.000 1.239 68 F CB -0.152 38.607 39.000 -0.401 0.000 0.991 68 F HN 0.443 nan 8.300 nan 0.000 0.474 69 H N -1.360 117.852 119.070 0.237 0.000 2.519 69 H HA 0.434 4.990 4.556 0.000 0.000 0.316 69 H C 1.040 176.559 175.328 0.319 0.000 1.065 69 H CA -0.196 55.988 56.048 0.226 0.000 1.264 69 H CB 1.451 31.333 29.762 0.199 0.000 1.413 69 H HN 0.136 nan 8.280 nan 0.000 0.465 70 A N 4.158 127.270 122.820 0.487 0.000 1.903 70 A HA -0.281 4.039 4.320 0.000 0.000 0.219 70 A C 2.220 180.226 177.584 0.703 0.000 1.191 70 A CA 2.042 54.463 52.037 0.640 0.000 0.638 70 A CB -0.412 18.973 19.000 0.642 0.000 0.823 70 A HN 0.895 nan 8.150 nan 0.000 0.451 71 R N 0.068 120.776 120.500 0.346 0.000 2.307 71 R HA 0.051 4.391 4.340 0.000 0.000 0.199 71 R C -0.161 176.212 176.300 0.122 0.000 1.000 71 R CA 0.892 57.035 56.100 0.071 0.000 1.023 71 R CB -0.301 29.829 30.300 -0.284 0.000 0.908 71 R HN 0.522 nan 8.270 nan 0.000 0.473 72 E N 1.166 121.611 120.200 0.408 0.000 2.110 72 E HA -0.017 4.333 4.350 0.000 0.000 0.300 72 E C -0.273 176.740 176.600 0.689 0.000 1.278 72 E CA -0.523 56.193 56.400 0.528 0.000 1.365 72 E CB 0.006 30.009 29.700 0.504 0.000 1.283 72 E HN 0.356 nan 8.360 nan 0.000 0.490 73 W N 0.442 121.857 121.300 0.192 0.000 2.364 73 W HA -0.169 4.492 4.660 0.000 0.000 0.281 73 W C 1.789 178.458 176.519 0.252 0.000 1.219 73 W CA 0.143 57.497 57.345 0.015 0.000 1.220 73 W CB -0.507 28.598 29.460 -0.591 0.000 1.127 73 W HN 0.428 nan 8.180 nan 0.000 0.556 74 I N -0.065 120.816 120.570 0.518 0.000 2.493 74 I HA -0.222 3.948 4.170 0.000 0.000 0.254 74 I C 2.628 179.049 176.117 0.507 0.000 1.160 74 I CA 1.687 63.330 61.300 0.572 0.000 1.445 74 I CB -0.817 37.444 38.000 0.435 0.000 1.086 74 I HN -0.125 nan 8.210 nan 0.000 0.433 75 S N 0.034 116.026 115.700 0.486 0.000 2.348 75 S HA -0.264 4.206 4.470 0.000 0.000 0.221 75 S C 2.113 176.910 174.600 0.328 0.000 1.033 75 S CA 1.837 60.249 58.200 0.353 0.000 1.010 75 S CB -0.478 62.843 63.200 0.203 0.000 0.891 75 S HN 0.655 nan 8.310 nan 0.000 0.442 76 H N 1.436 120.630 119.070 0.208 0.000 2.352 76 H HA 0.143 4.699 4.556 0.000 0.000 0.299 76 H C 2.437 177.860 175.328 0.158 0.000 1.097 76 H CA 1.402 57.510 56.048 0.100 0.000 1.311 76 H CB -0.931 28.765 29.762 -0.109 0.000 1.377 76 H HN 0.503 nan 8.280 nan 0.000 0.504 77 A N 0.534 123.610 122.820 0.427 0.000 1.933 77 A HA -0.182 4.138 4.320 0.000 0.000 0.218 77 A C 2.178 179.956 177.584 0.323 0.000 1.175 77 A CA 1.476 53.720 52.037 0.345 0.000 0.628 77 A CB -0.973 18.281 19.000 0.423 0.000 0.814 77 A HN 0.417 nan 8.150 nan 0.000 0.444 78 F N 0.207 120.307 119.950 0.249 0.000 2.146 78 F HA -0.193 4.334 4.527 0.000 0.000 0.298 78 F C 2.453 178.414 175.800 0.268 0.000 1.096 78 F CA 1.399 59.537 58.000 0.231 0.000 1.275 78 F CB -0.734 38.351 39.000 0.143 0.000 1.008 78 F HN 0.289 nan 8.300 nan 0.000 0.480 79 c N 0.474 119.088 118.600 0.022 0.000 2.413 79 c HA -0.214 4.356 4.570 0.000 0.000 0.277 79 c C 2.745 176.870 174.090 0.057 0.000 1.265 79 c CA 1.463 57.782 56.329 -0.018 0.000 1.752 79 c CB -1.263 41.300 42.510 0.088 0.000 1.998 79 c HN 0.570 nan 8.230 nan 0.000 0.489 80 Q N -1.238 118.563 119.800 0.003 0.000 2.046 80 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 80 Q C 2.277 178.422 176.000 0.241 0.000 0.975 80 Q CA 1.562 57.274 55.803 -0.151 0.000 0.836 80 Q CB -0.299 28.101 28.738 -0.564 0.000 0.896 80 Q HN 0.827 nan 8.270 nan 0.000 0.428 81 W N 0.653 121.975 121.300 0.037 0.000 2.335 81 W HA -0.255 4.405 4.660 0.000 0.000 0.311 81 W C 1.879 178.309 176.519 -0.148 0.000 1.213 81 W CA 1.333 58.666 57.345 -0.020 0.000 1.274 81 W CB -0.496 28.938 29.460 -0.043 0.000 1.148 81 W HN 0.172 nan 8.180 nan 0.000 0.498 82 F N 1.073 120.902 119.950 -0.200 0.000 2.095 82 F HA -0.282 4.245 4.527 0.000 0.000 0.298 82 F C 2.215 177.928 175.800 -0.146 0.000 1.104 82 F CA 2.673 60.510 58.000 -0.271 0.000 1.232 82 F CB -0.837 37.859 39.000 -0.507 0.000 0.987 82 F HN -0.310 nan 8.300 nan 0.000 0.475 83 V N 1.084 121.056 119.914 0.097 0.000 2.343 83 V HA -0.313 3.808 4.120 0.000 0.000 0.247 83 V C 2.575 178.636 176.094 -0.056 0.000 1.051 83 V CA 2.330 64.684 62.300 0.091 0.000 1.036 83 V CB -0.853 31.206 31.823 0.394 0.000 0.654 83 V HN 0.366 nan 8.190 nan 0.000 0.451 84 R N 0.014 120.475 120.500 -0.064 0.000 2.075 84 R HA -0.213 4.128 4.340 0.000 0.000 0.232 84 R C 2.320 178.414 176.300 -0.342 0.000 1.126 84 R CA 1.865 57.814 56.100 -0.252 0.000 0.963 84 R CB -0.221 29.675 30.300 -0.673 0.000 0.858 84 R HN 0.448 nan 8.270 nan 0.000 0.435 85 E N 0.454 120.396 120.200 -0.430 0.000 2.085 85 E HA -0.154 4.196 4.350 0.000 0.000 0.194 85 E C 1.717 178.145 176.600 -0.287 0.000 0.994 85 E CA 1.765 57.954 56.400 -0.352 0.000 0.801 85 E CB -0.291 29.229 29.700 -0.299 0.000 0.743 85 E HN 0.470 nan 8.360 nan 0.000 0.453 86 A N 0.084 122.655 122.820 -0.415 0.000 1.865 86 A HA -0.185 4.135 4.320 0.000 0.000 0.217 86 A C 2.483 180.008 177.584 -0.100 0.000 1.191 86 A CA 2.452 54.301 52.037 -0.314 0.000 0.623 86 A CB -1.086 17.627 19.000 -0.479 0.000 0.826 86 A HN 0.292 nan 8.150 nan 0.000 0.444 87 V N -2.251 117.600 119.914 -0.104 0.000 2.548 87 V HA -0.078 4.042 4.120 0.000 0.000 0.249 87 V C 2.200 178.308 176.094 0.024 0.000 1.055 87 V CA 1.669 63.951 62.300 -0.030 0.000 1.065 87 V CB -0.844 30.945 31.823 -0.057 0.000 0.681 87 V HN 0.442 nan 8.190 nan 0.000 0.462 88 L N 1.467 122.671 121.223 -0.033 0.000 2.179 88 L HA -0.034 4.306 4.340 0.000 0.000 0.208 88 L C 2.782 179.702 176.870 0.084 0.000 1.096 88 L CA 1.902 56.738 54.840 -0.007 0.000 0.779 88 L CB -0.777 41.219 42.059 -0.105 0.000 0.922 88 L HN 0.628 nan 8.230 nan 0.000 0.443 89 T N -4.351 110.242 114.554 0.065 0.000 3.081 89 T HA -0.083 4.267 4.350 0.000 0.000 0.250 89 T C 0.624 175.400 174.700 0.126 0.000 1.100 89 T CA -0.311 61.862 62.100 0.123 0.000 1.038 89 T CB -0.423 68.465 68.868 0.034 0.000 0.962 89 T HN 0.112 nan 8.240 nan 0.000 0.516 90 Y N 2.620 122.927 120.300 0.011 0.000 2.721 90 Y HA 0.349 4.899 4.550 0.000 0.000 0.329 90 Y C 1.427 177.209 175.900 -0.196 0.000 1.211 90 Y CA 0.755 58.818 58.100 -0.061 0.000 1.512 90 Y CB -0.284 38.146 38.460 -0.050 0.000 1.249 90 Y HN 0.425 nan 8.280 nan 0.000 0.549 91 G N 3.730 111.836 108.800 -1.157 0.000 2.175 91 G HA2 -0.354 3.606 3.960 0.000 0.000 0.244 91 G HA3 -0.354 3.606 3.960 0.000 0.000 0.244 91 G C 0.257 174.503 174.900 -1.091 0.000 0.982 91 G CA 0.628 45.036 45.100 -1.154 0.000 0.641 91 G HN 0.732 nan 8.290 nan 0.000 0.527 92 Y N -0.541 119.613 120.300 -0.243 0.000 2.736 92 Y HA 0.421 4.972 4.550 0.000 0.000 0.272 92 Y C 1.243 177.061 175.900 -0.137 0.000 1.118 92 Y CA 0.156 58.163 58.100 -0.155 0.000 1.248 92 Y CB 0.479 38.873 38.460 -0.109 0.000 1.437 92 Y HN 0.170 nan 8.280 nan 0.000 0.481 93 E N 1.982 122.180 120.200 -0.003 0.000 2.130 93 E HA 0.091 4.441 4.350 0.000 0.000 0.284 93 E C 0.932 177.450 176.600 -0.135 0.000 1.018 93 E CA 0.379 56.760 56.400 -0.032 0.000 0.817 93 E CB 1.490 31.188 29.700 -0.002 0.000 1.078 93 E HN 0.407 nan 8.360 nan 0.000 0.396 94 S N 5.174 120.773 115.700 -0.169 0.000 2.372 94 S HA -0.253 4.217 4.470 0.000 0.000 0.227 94 S C 1.517 175.857 174.600 -0.434 0.000 1.044 94 S CA 1.337 59.353 58.200 -0.307 0.000 1.050 94 S CB -0.511 62.475 63.200 -0.357 0.000 0.901 94 S HN 0.679 nan 8.310 nan 0.000 0.447 95 H N 0.257 119.134 119.070 -0.322 0.000 2.326 95 H HA 0.057 4.613 4.556 0.000 0.000 0.301 95 H C 2.270 176.972 175.328 -1.044 0.000 1.081 95 H CA 1.775 57.433 56.048 -0.649 0.000 1.334 95 H CB -0.489 28.917 29.762 -0.593 0.000 1.385 95 H HN 0.470 nan 8.280 nan 0.000 0.504 96 M N 1.044 120.350 119.600 -0.489 0.000 2.159 96 M HA -0.114 4.366 4.480 0.000 0.000 0.263 96 M C 2.039 178.330 176.300 -0.015 0.000 1.063 96 M CA 1.433 56.609 55.300 -0.205 0.000 1.110 96 M CB -0.467 32.129 32.600 -0.007 0.000 1.374 96 M HN 0.026 nan 8.290 nan 0.000 0.411 97 T N 0.009 114.486 114.554 -0.129 0.000 2.708 97 T HA -0.190 4.160 4.350 0.000 0.000 0.266 97 T C 1.703 176.417 174.700 0.024 0.000 1.037 97 T CA 1.796 63.821 62.100 -0.124 0.000 1.146 97 T CB -0.322 68.322 68.868 -0.374 0.000 0.865 97 T HN 0.600 nan 8.240 nan 0.000 0.435 98 E N 0.260 120.406 120.200 -0.090 0.000 2.077 98 E HA -0.108 4.242 4.350 0.000 0.000 0.193 98 E C 1.890 178.617 176.600 0.212 0.000 0.989 98 E CA 0.959 57.364 56.400 0.008 0.000 0.800 98 E CB -0.247 29.413 29.700 -0.068 0.000 0.746 98 E HN 0.626 nan 8.360 nan 0.000 0.452 99 F N 0.777 120.820 119.950 0.155 0.000 2.046 99 F HA -0.245 4.283 4.527 0.000 0.000 0.297 99 F C 2.360 178.252 175.800 0.154 0.000 1.123 99 F CA 0.574 58.685 58.000 0.184 0.000 1.199 99 F CB -0.184 39.046 39.000 0.384 0.000 0.972 99 F HN 0.072 nan 8.300 nan 0.000 0.474 100 L N -0.303 121.187 121.223 0.446 0.000 2.275 100 L HA -0.175 4.165 4.340 0.000 0.000 0.215 100 L C 1.834 178.797 176.870 0.155 0.000 1.119 100 L CA 0.552 55.557 54.840 0.275 0.000 0.790 100 L CB -0.650 41.535 42.059 0.209 0.000 0.919 100 L HN 0.185 nan 8.230 nan 0.000 0.443 101 N N 0.460 119.286 118.700 0.210 0.000 2.250 101 N HA -0.091 4.650 4.740 0.000 0.000 0.181 101 N C 1.694 177.252 175.510 0.081 0.000 1.017 101 N CA 1.091 54.224 53.050 0.138 0.000 0.866 101 N CB 0.102 38.672 38.487 0.139 0.000 0.985 101 N HN 0.344 nan 8.380 nan 0.000 0.429 102 K N -0.161 120.295 120.400 0.094 0.000 2.323 102 K HA 0.120 4.440 4.320 0.000 0.000 0.197 102 K C 0.034 176.644 176.600 0.016 0.000 1.043 102 K CA 0.397 56.718 56.287 0.057 0.000 0.997 102 K CB 0.311 32.856 32.500 0.076 0.000 0.807 102 K HN 0.096 nan 8.250 nan 0.000 0.497 103 L N -2.823 118.393 121.223 -0.012 0.000 2.397 103 L HA 0.581 4.921 4.340 0.000 0.000 0.251 103 L C -1.542 175.234 176.870 -0.157 0.000 1.064 103 L CA -1.110 53.667 54.840 -0.106 0.000 0.859 103 L CB 1.165 43.105 42.059 -0.199 0.000 1.468 103 L HN -0.295 nan 8.230 nan 0.000 0.411 104 D N 0.305 120.580 120.400 -0.208 0.000 2.350 104 D HA 0.532 5.172 4.640 0.000 0.000 0.245 104 D C -1.393 174.729 176.300 -0.297 0.000 1.036 104 D CA 0.275 54.141 54.000 -0.224 0.000 0.848 104 D CB 2.043 42.662 40.800 -0.302 0.000 1.307 104 D HN 0.394 nan 8.370 nan 0.000 0.469 105 F N 1.320 121.226 119.950 -0.072 0.000 2.411 105 F HA 0.280 4.807 4.527 0.000 0.000 0.352 105 F C -0.033 175.708 175.800 -0.098 0.000 1.123 105 F CA -0.819 57.182 58.000 0.002 0.000 1.044 105 F CB 0.923 40.024 39.000 0.169 0.000 1.135 105 F HN 0.179 nan 8.300 nan 0.000 0.461 106 Y N 3.077 123.473 120.300 0.160 0.000 2.383 106 Y HA 0.475 5.025 4.550 0.000 0.000 0.344 106 Y C -0.235 175.491 175.900 -0.291 0.000 0.986 106 Y CA -0.753 57.324 58.100 -0.038 0.000 1.175 106 Y CB 1.061 39.516 38.460 -0.009 0.000 1.152 106 Y HN 0.179 nan 8.280 nan 0.000 0.511 107 V N 6.343 126.237 119.914 -0.034 0.000 2.357 107 V HA 0.239 4.359 4.120 0.000 0.000 0.284 107 V C -0.330 175.719 176.094 -0.074 0.000 1.018 107 V CA -0.890 61.352 62.300 -0.096 0.000 0.841 107 V CB 1.631 33.484 31.823 0.051 0.000 0.991 107 V HN 0.621 nan 8.190 nan 0.000 0.437 108 L N 8.208 129.349 121.223 -0.136 0.000 2.287 108 L HA 0.397 4.737 4.340 0.000 0.000 0.280 108 L C -1.487 175.445 176.870 0.103 0.000 1.055 108 L CA -1.896 52.952 54.840 0.014 0.000 0.863 108 L CB 2.134 44.227 42.059 0.056 0.000 1.245 108 L HN 0.439 nan 8.230 nan 0.000 0.432 109 P HA -0.137 nan 4.420 nan 0.000 0.215 109 P C -0.403 176.992 177.300 0.159 0.000 1.157 109 P CA 1.036 64.274 63.100 0.230 0.000 0.874 109 P CB 0.202 32.140 31.700 0.397 0.000 0.790 110 V N 0.027 120.047 119.914 0.177 0.000 2.610 110 V HA 0.125 4.246 4.120 0.000 0.000 0.298 110 V C 0.802 176.880 176.094 -0.026 0.000 1.067 110 V CA -0.492 61.826 62.300 0.030 0.000 0.894 110 V CB 2.024 33.891 31.823 0.072 0.000 1.015 110 V HN -0.036 nan 8.190 nan 0.000 0.432 111 L N 3.386 124.578 121.223 -0.052 0.000 2.071 111 L HA 0.245 4.586 4.340 0.000 0.000 0.201 111 L C 1.218 177.994 176.870 -0.156 0.000 1.076 111 L CA 1.804 56.583 54.840 -0.101 0.000 0.755 111 L CB -0.049 41.894 42.059 -0.193 0.000 0.915 111 L HN 0.837 nan 8.230 nan 0.000 0.445 112 N N 1.093 119.720 118.700 -0.121 0.000 3.188 112 N HA 0.088 4.828 4.740 0.000 0.000 0.279 112 N C 1.087 176.605 175.510 0.013 0.000 1.213 112 N CA 0.072 53.097 53.050 -0.041 0.000 1.138 112 N CB -0.287 38.223 38.487 0.038 0.000 1.417 112 N HN 0.295 nan 8.380 nan 0.000 0.526 113 I N 0.126 120.596 120.570 -0.166 0.000 2.179 113 I HA -0.257 3.913 4.170 0.000 0.000 0.242 113 I C 1.340 177.395 176.117 -0.103 0.000 1.088 113 I CA 0.948 62.047 61.300 -0.335 0.000 1.357 113 I CB 0.005 37.480 38.000 -0.875 0.000 1.051 113 I HN 0.290 nan 8.210 nan 0.000 0.409 114 D N 1.049 121.422 120.400 -0.044 0.000 2.104 114 D HA -0.158 4.482 4.640 0.000 0.000 0.194 114 D C 2.237 178.637 176.300 0.167 0.000 0.994 114 D CA 1.730 55.763 54.000 0.055 0.000 0.830 114 D CB -0.774 40.072 40.800 0.077 0.000 0.959 114 D HN 0.420 nan 8.370 nan 0.000 0.452 115 G N -0.262 108.688 108.800 0.250 0.000 2.418 115 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 115 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 115 G C 1.602 176.822 174.900 0.533 0.000 1.158 115 G CA 0.637 46.006 45.100 0.449 0.000 0.771 115 G HN 0.242 nan 8.290 nan 0.000 0.545 116 Y N 1.412 121.910 120.300 0.330 0.000 2.128 116 Y HA -0.108 4.442 4.550 0.000 0.000 0.284 116 Y C 2.625 178.756 175.900 0.385 0.000 1.154 116 Y CA 1.253 59.572 58.100 0.364 0.000 1.149 116 Y CB -0.313 38.296 38.460 0.249 0.000 0.976 116 Y HN 0.195 nan 8.280 nan 0.000 0.505 117 I N -1.255 119.457 120.570 0.237 0.000 2.264 117 I HA -0.364 3.806 4.170 0.000 0.000 0.248 117 I C 2.088 178.338 176.117 0.222 0.000 1.111 117 I CA 1.694 63.082 61.300 0.147 0.000 1.382 117 I CB -0.594 37.485 38.000 0.132 0.000 1.060 117 I HN 0.231 nan 8.210 nan 0.000 0.418 118 Y N 1.894 122.257 120.300 0.104 0.000 2.224 118 Y HA -0.292 4.258 4.550 0.000 0.000 0.289 118 Y C 2.906 178.878 175.900 0.120 0.000 1.146 118 Y CA 2.052 60.168 58.100 0.028 0.000 1.182 118 Y CB -0.439 37.914 38.460 -0.179 0.000 0.983 118 Y HN 0.303 nan 8.280 nan 0.000 0.524 119 T N -4.000 110.754 114.554 0.334 0.000 2.995 119 T HA -0.206 4.145 4.350 0.000 0.000 0.269 119 T C 1.502 176.329 174.700 0.211 0.000 1.091 119 T CA 1.159 63.439 62.100 0.300 0.000 1.128 119 T CB -0.741 68.443 68.868 0.527 0.000 0.891 119 T HN 0.458 nan 8.240 nan 0.000 0.492 120 W N 2.177 123.510 121.300 0.055 0.000 2.658 120 W HA 0.166 4.826 4.660 0.000 0.000 0.263 120 W C 2.676 179.177 176.519 -0.030 0.000 1.274 120 W CA 1.059 58.407 57.345 0.003 0.000 1.343 120 W CB 0.075 29.416 29.460 -0.198 0.000 1.106 120 W HN 0.507 nan 8.180 nan 0.000 0.615 121 T N -4.973 109.637 114.554 0.093 0.000 2.999 121 T HA 0.186 4.536 4.350 0.000 0.000 0.247 121 T C 1.598 176.198 174.700 -0.167 0.000 1.012 121 T CA 0.398 62.491 62.100 -0.011 0.000 1.048 121 T CB 0.228 69.096 68.868 -0.001 0.000 1.020 121 T HN -0.251 nan 8.240 nan 0.000 0.478 122 K N 0.622 120.784 120.400 -0.396 0.000 2.485 122 K HA 0.323 4.643 4.320 0.000 0.000 0.200 122 K C -0.124 176.223 176.600 -0.421 0.000 1.352 122 K CA 0.263 56.231 56.287 -0.532 0.000 0.953 122 K CB 0.582 32.457 32.500 -1.041 0.000 1.387 122 K HN 0.327 nan 8.250 nan 0.000 0.512 123 N N 0.886 119.334 118.700 -0.421 0.000 2.629 123 N HA 0.085 4.825 4.740 0.000 0.000 0.277 123 N C 0.150 175.685 175.510 0.041 0.000 1.188 123 N CA -0.016 52.979 53.050 -0.092 0.000 0.835 123 N CB 1.316 39.868 38.487 0.109 0.000 1.420 123 N HN -0.231 nan 8.380 nan 0.000 0.542 124 R N 2.944 123.419 120.500 -0.042 0.000 2.170 124 R HA 0.082 4.422 4.340 0.000 0.000 0.242 124 R C 0.961 177.209 176.300 -0.086 0.000 1.145 124 R CA 1.659 57.682 56.100 -0.128 0.000 0.984 124 R CB -0.033 30.101 30.300 -0.276 0.000 0.869 124 R HN 0.585 nan 8.270 nan 0.000 0.455 125 M N -0.638 118.974 119.600 0.020 0.000 2.494 125 M HA 0.065 4.545 4.480 0.000 0.000 0.232 125 M C -0.189 176.157 176.300 0.076 0.000 1.137 125 M CA -0.346 54.958 55.300 0.007 0.000 1.012 125 M CB -0.671 31.943 32.600 0.024 0.000 1.567 125 M HN 0.192 nan 8.290 nan 0.000 0.486 126 W N 2.682 124.019 121.300 0.063 0.000 2.158 126 W HA 0.039 4.700 4.660 0.000 0.000 0.339 126 W C 0.637 177.209 176.519 0.088 0.000 1.294 126 W CA 0.652 58.079 57.345 0.137 0.000 1.231 126 W CB 0.678 30.350 29.460 0.353 0.000 1.143 126 W HN 0.358 nan 8.180 nan 0.000 0.571 127 R N 1.783 121.936 120.500 -0.578 0.000 2.561 127 R HA 0.234 4.574 4.340 0.000 0.000 0.213 127 R C 0.373 176.572 176.300 -0.169 0.000 0.885 127 R CA -0.232 55.709 56.100 -0.265 0.000 1.002 127 R CB 0.178 30.270 30.300 -0.347 0.000 1.432 127 R HN 0.109 nan 8.270 nan 0.000 0.651 128 K N 1.603 121.656 120.400 -0.579 0.000 2.273 128 K HA 0.170 4.490 4.320 0.000 0.000 0.240 128 K C 0.241 176.999 176.600 0.265 0.000 1.056 128 K CA 0.321 56.527 56.287 -0.136 0.000 0.910 128 K CB 0.424 32.783 32.500 -0.234 0.000 1.196 128 K HN 0.191 nan 8.250 nan 0.000 0.509 129 T N -0.988 113.705 114.554 0.232 0.000 2.753 129 T HA 0.198 4.548 4.350 0.000 0.000 0.309 129 T C 0.790 175.650 174.700 0.266 0.000 1.043 129 T CA -0.489 61.737 62.100 0.210 0.000 0.964 129 T CB 0.476 69.374 68.868 0.050 0.000 1.206 129 T HN 0.354 nan 8.240 nan 0.000 0.528 130 R N 0.351 120.883 120.500 0.052 0.000 2.629 130 R HA 0.272 4.612 4.340 0.000 0.000 0.386 130 R C 0.488 176.591 176.300 -0.329 0.000 1.071 130 R CA -0.243 55.800 56.100 -0.095 0.000 1.104 130 R CB -0.136 30.099 30.300 -0.109 0.000 1.370 130 R HN 0.844 nan 8.270 nan 0.000 0.574 131 S N 0.361 115.704 115.700 -0.595 0.000 2.592 131 S HA 0.219 4.689 4.470 0.000 0.000 0.271 131 S C 0.741 174.904 174.600 -0.729 0.000 1.326 131 S CA -0.456 56.866 58.200 -1.463 0.000 1.024 131 S CB 1.241 63.789 63.200 -1.086 0.000 0.921 131 S HN 0.255 nan 8.310 nan 0.000 0.527 132 T N 0.695 114.852 114.554 -0.662 0.000 2.828 132 T HA 0.409 4.759 4.350 0.000 0.000 0.290 132 T C -0.413 174.223 174.700 -0.107 0.000 1.019 132 T CA -0.891 61.097 62.100 -0.187 0.000 1.031 132 T CB 0.067 68.939 68.868 0.007 0.000 1.001 132 T HN 0.692 nan 8.240 nan 0.000 0.531 133 N N 0.376 119.051 118.700 -0.041 0.000 2.295 133 N HA 0.493 5.234 4.740 0.000 0.000 0.293 133 N C -0.647 174.860 175.510 -0.004 0.000 1.040 133 N CA -0.555 52.489 53.050 -0.009 0.000 0.840 133 N CB 2.073 40.535 38.487 -0.041 0.000 1.468 133 N HN 0.998 nan 8.380 nan 0.000 0.478 134 A N 0.495 123.324 122.820 0.015 0.000 2.546 134 A HA 0.447 4.767 4.320 0.000 0.000 0.243 134 A C 1.334 178.917 177.584 -0.001 0.000 1.063 134 A CA 0.956 53.001 52.037 0.014 0.000 0.757 134 A CB -0.520 18.495 19.000 0.025 0.000 0.991 134 A HN 1.009 nan 8.150 nan 0.000 0.503 135 G N 0.927 109.727 108.800 -0.001 0.000 2.155 135 G HA2 -0.057 3.903 3.960 0.000 0.000 0.257 135 G HA3 -0.057 3.903 3.960 0.000 0.000 0.257 135 G C 0.390 175.279 174.900 -0.018 0.000 0.983 135 G CA 1.096 46.192 45.100 -0.007 0.000 0.676 135 G HN 2.071 nan 8.290 nan 0.000 0.528 136 T N -2.097 112.443 114.554 -0.023 0.000 2.853 136 T HA 0.590 4.940 4.350 0.000 0.000 0.311 136 T C 1.307 175.993 174.700 -0.023 0.000 1.307 136 T CA 1.084 63.165 62.100 -0.032 0.000 1.019 136 T CB 1.051 69.881 68.868 -0.062 0.000 1.264 136 T HN 0.850 nan 8.240 nan 0.000 0.497 137 T N -0.459 114.084 114.554 -0.017 0.000 3.100 137 T HA 0.195 4.545 4.350 0.000 0.000 0.253 137 T C 1.063 175.757 174.700 -0.010 0.000 1.118 137 T CA 0.005 62.100 62.100 -0.009 0.000 1.058 137 T CB -0.743 68.125 68.868 -0.000 0.000 0.953 137 T HN 0.580 nan 8.240 nan 0.000 0.515 138 c N 2.938 121.527 118.600 -0.018 0.000 2.653 138 c HA 0.439 5.009 4.570 0.000 0.000 0.421 138 c C 0.574 174.665 174.090 0.001 0.000 1.334 138 c CA -0.992 55.336 56.329 -0.002 0.000 1.885 138 c CB -1.013 41.475 42.510 -0.037 0.000 2.645 138 c HN 0.480 nan 8.230 nan 0.000 0.601 139 I N 2.700 123.311 120.570 0.068 0.000 2.562 139 I HA 0.668 4.838 4.170 0.000 0.000 0.301 139 I C 0.646 176.902 176.117 0.232 0.000 1.003 139 I CA 0.532 61.870 61.300 0.063 0.000 1.127 139 I CB 0.697 38.654 38.000 -0.071 0.000 1.304 139 I HN 1.015 nan 8.210 nan 0.000 0.446 140 G N 3.945 112.828 108.800 0.138 0.000 2.733 140 G HA2 -0.090 3.870 3.960 0.000 0.000 0.686 140 G HA3 -0.090 3.870 3.960 0.000 0.000 0.686 140 G C -0.625 174.410 174.900 0.225 0.000 1.373 140 G CA -0.838 44.383 45.100 0.201 0.000 0.838 140 G HN 0.701 nan 8.290 nan 0.000 0.588 141 T N 0.809 115.454 114.554 0.152 0.000 2.900 141 T HA 0.514 4.864 4.350 0.000 0.000 0.295 141 T C -0.642 174.101 174.700 0.072 0.000 1.044 141 T CA -0.290 61.879 62.100 0.114 0.000 0.995 141 T CB 1.864 70.711 68.868 -0.035 0.000 1.072 141 T HN 0.798 nan 8.240 nan 0.000 0.473 142 D N 3.454 123.898 120.400 0.074 0.000 2.344 142 D HA 0.161 4.801 4.640 0.000 0.000 0.253 142 D C -1.084 175.329 176.300 0.188 0.000 1.255 142 D CA -2.189 51.903 54.000 0.154 0.000 0.894 142 D CB 1.278 42.172 40.800 0.156 0.000 1.067 142 D HN 0.089 nan 8.370 nan 0.000 0.492 143 P HA -0.158 nan 4.420 nan 0.000 0.218 143 P C 0.734 178.295 177.300 0.435 0.000 1.148 143 P CA 0.730 63.920 63.100 0.150 0.000 0.822 143 P CB 0.341 32.007 31.700 -0.057 0.000 0.784 144 N N -0.488 118.534 118.700 0.538 0.000 2.421 144 N HA 0.020 4.760 4.740 0.000 0.000 0.201 144 N C 1.021 176.784 175.510 0.421 0.000 1.198 144 N CA 0.131 53.532 53.050 0.584 0.000 0.838 144 N CB -0.324 38.454 38.487 0.485 0.000 1.011 144 N HN 0.041 nan 8.380 nan 0.000 0.463 145 R N -1.277 119.435 120.500 0.353 0.000 2.549 145 R HA 0.245 4.585 4.340 0.000 0.000 0.361 145 R C 0.507 176.982 176.300 0.292 0.000 0.969 145 R CA -0.067 56.174 56.100 0.234 0.000 1.158 145 R CB 0.221 30.583 30.300 0.104 0.000 1.456 145 R HN 0.157 nan 8.270 nan 0.000 0.540 146 N N 0.160 119.046 118.700 0.311 0.000 2.205 146 N HA 0.100 4.840 4.740 0.000 0.000 0.201 146 N C -0.615 174.831 175.510 -0.108 0.000 1.128 146 N CA 0.017 53.147 53.050 0.134 0.000 0.867 146 N CB 0.479 38.908 38.487 -0.097 0.000 0.996 146 N HN -0.086 nan 8.380 nan 0.000 0.503 147 F N 0.814 120.810 119.950 0.077 0.000 2.378 147 F HA 0.169 4.696 4.527 0.000 0.000 0.325 147 F C 1.090 176.889 175.800 -0.002 0.000 1.097 147 F CA -0.784 57.154 58.000 -0.104 0.000 1.079 147 F CB 0.630 39.583 39.000 -0.078 0.000 1.240 147 F HN -0.151 nan 8.300 nan 0.000 0.519 148 D N 1.850 122.263 120.400 0.022 0.000 2.767 148 D HA 0.311 4.951 4.640 0.000 0.000 0.231 148 D C -0.767 175.722 176.300 0.315 0.000 1.105 148 D CA 0.229 54.313 54.000 0.140 0.000 1.024 148 D CB -0.498 40.346 40.800 0.073 0.000 1.123 148 D HN 0.506 nan 8.370 nan 0.000 0.470 149 A N 0.518 123.458 122.820 0.201 0.000 2.586 149 A HA 0.585 4.905 4.320 0.000 0.000 0.320 149 A C 1.068 178.277 177.584 -0.625 0.000 1.281 149 A CA -0.310 51.656 52.037 -0.118 0.000 0.775 149 A CB 0.525 19.665 19.000 0.233 0.000 1.122 149 A HN 0.332 nan 8.150 nan 0.000 0.470 150 G N 1.099 109.406 108.800 -0.822 0.000 2.341 150 G HA2 -0.286 3.674 3.960 0.000 0.000 0.292 150 G HA3 -0.286 3.674 3.960 0.000 0.000 0.292 150 G C 0.266 175.057 174.900 -0.181 0.000 1.021 150 G CA 0.563 45.324 45.100 -0.566 0.000 0.905 150 G HN 1.537 nan 8.290 nan 0.000 0.508 151 W N -0.910 120.275 121.300 -0.192 0.000 2.513 151 W HA 0.204 4.864 4.660 0.000 0.000 0.339 151 W C 1.398 177.867 176.519 -0.082 0.000 1.257 151 W CA 0.776 58.057 57.345 -0.107 0.000 1.280 151 W CB -0.224 29.181 29.460 -0.093 0.000 1.214 151 W HN 1.006 nan 8.180 nan 0.000 0.567 152 c N 4.982 122.981 118.600 -1.002 0.000 4.259 152 c HA -0.324 4.246 4.570 0.000 0.000 0.294 152 c C 2.089 175.868 174.090 -0.518 0.000 1.459 152 c CA 2.044 57.774 56.329 -0.997 0.000 2.016 152 c CB -2.498 38.921 42.510 -1.819 0.000 1.274 152 c HN 0.931 nan 8.230 nan 0.000 0.792 153 T N -4.224 110.145 114.554 -0.310 0.000 3.054 153 T HA 0.307 4.657 4.350 0.000 0.000 0.259 153 T C 0.624 175.242 174.700 -0.135 0.000 1.092 153 T CA 1.372 63.367 62.100 -0.175 0.000 1.121 153 T CB 0.359 69.171 68.868 -0.092 0.000 0.912 153 T HN 0.871 nan 8.240 nan 0.000 0.489 154 T N -0.908 113.559 114.554 -0.146 0.000 2.886 154 T HA 0.481 4.831 4.350 0.000 0.000 0.330 154 T C 0.342 174.939 174.700 -0.172 0.000 1.488 154 T CA 0.265 62.288 62.100 -0.128 0.000 1.054 154 T CB 0.930 69.748 68.868 -0.083 0.000 1.348 154 T HN 0.854 nan 8.240 nan 0.000 0.489 155 G N 1.173 109.853 108.800 -0.200 0.000 2.321 155 G HA2 0.189 4.149 3.960 0.000 0.000 0.287 155 G HA3 0.189 4.149 3.960 0.000 0.000 0.287 155 G C 0.189 174.939 174.900 -0.251 0.000 1.018 155 G CA 0.560 45.479 45.100 -0.302 0.000 0.855 155 G HN 1.395 nan 8.290 nan 0.000 0.507 156 A N -1.572 121.134 122.820 -0.190 0.000 2.587 156 A HA 0.926 5.246 4.320 0.000 0.000 0.293 156 A C -0.178 177.330 177.584 -0.127 0.000 1.087 156 A CA 0.495 52.436 52.037 -0.161 0.000 0.692 156 A CB 1.590 20.454 19.000 -0.226 0.000 1.291 156 A HN 1.628 nan 8.150 nan 0.000 0.407 157 S N -0.694 114.970 115.700 -0.061 0.000 2.532 157 S HA 0.573 5.043 4.470 0.000 0.000 0.301 157 S C 0.855 175.510 174.600 0.093 0.000 1.083 157 S CA 0.338 58.538 58.200 0.001 0.000 1.025 157 S CB 1.178 64.399 63.200 0.035 0.000 1.056 157 S HN 1.487 nan 8.310 nan 0.000 0.494 158 T N -0.046 114.554 114.554 0.076 0.000 3.122 158 T HA 0.196 4.546 4.350 0.000 0.000 0.250 158 T C 0.051 174.844 174.700 0.154 0.000 1.067 158 T CA -0.235 61.969 62.100 0.174 0.000 0.966 158 T CB -0.221 68.681 68.868 0.057 0.000 1.002 158 T HN 0.488 nan 8.240 nan 0.000 0.542 159 D N 2.213 122.637 120.400 0.040 0.000 2.313 159 D HA 0.296 4.936 4.640 0.000 0.000 0.239 159 D C -1.820 174.211 176.300 -0.448 0.000 1.142 159 D CA -2.637 51.274 54.000 -0.148 0.000 0.847 159 D CB 2.019 42.772 40.800 -0.079 0.000 1.082 159 D HN -0.050 nan 8.370 nan 0.000 0.480 160 P HA -0.091 nan 4.420 nan 0.000 0.218 160 P C 1.061 178.103 177.300 -0.430 0.000 1.146 160 P CA 0.807 63.211 63.100 -1.161 0.000 0.813 160 P CB 0.226 31.505 31.700 -0.700 0.000 0.778 161 c N -1.709 116.747 118.600 -0.240 0.000 2.500 161 c HA 0.067 4.637 4.570 0.000 0.000 0.273 161 c C 0.903 174.959 174.090 -0.057 0.000 1.428 161 c CA -0.110 56.161 56.329 -0.096 0.000 1.766 161 c CB -1.504 40.968 42.510 -0.063 0.000 1.817 161 c HN 0.219 nan 8.230 nan 0.000 0.543 162 D N 0.980 121.345 120.400 -0.059 0.000 2.264 162 D HA 0.099 4.739 4.640 0.000 0.000 0.249 162 D C 1.059 177.350 176.300 -0.015 0.000 1.070 162 D CA -0.123 53.865 54.000 -0.020 0.000 0.912 162 D CB 0.525 41.327 40.800 0.004 0.000 1.193 162 D HN 0.169 nan 8.370 nan 0.000 0.427 163 E N -0.003 120.164 120.200 -0.055 0.000 2.268 163 E HA -0.096 4.254 4.350 0.000 0.000 0.195 163 E C 1.229 177.799 176.600 -0.049 0.000 0.995 163 E CA 0.909 57.240 56.400 -0.114 0.000 0.836 163 E CB -0.092 29.531 29.700 -0.129 0.000 0.763 163 E HN 0.527 nan 8.360 nan 0.000 0.491 164 T N -2.146 112.414 114.554 0.010 0.000 3.214 164 T HA 0.041 4.391 4.350 0.000 0.000 0.264 164 T C 0.286 175.030 174.700 0.074 0.000 1.012 164 T CA -0.702 61.417 62.100 0.032 0.000 0.901 164 T CB -0.633 68.239 68.868 0.007 0.000 1.070 164 T HN -0.077 nan 8.240 nan 0.000 0.561 165 Y N 2.466 122.746 120.300 -0.034 0.000 2.721 165 Y HA 0.200 4.750 4.550 0.000 0.000 0.329 165 Y C 1.582 177.494 175.900 0.020 0.000 1.211 165 Y CA -1.610 56.479 58.100 -0.019 0.000 1.512 165 Y CB 0.200 38.654 38.460 -0.010 0.000 1.249 165 Y HN 0.537 nan 8.280 nan 0.000 0.549 166 c N 4.181 122.572 118.600 -0.348 0.000 2.562 166 c HA 0.611 5.182 4.570 0.000 0.000 0.266 166 c C 1.136 175.068 174.090 -0.262 0.000 1.382 166 c CA 0.034 56.191 56.329 -0.287 0.000 1.742 166 c CB -1.609 40.636 42.510 -0.441 0.000 1.812 166 c HN 1.409 nan 8.230 nan 0.000 0.559 167 G N 0.905 109.007 108.800 -1.163 0.000 2.710 167 G HA2 -0.035 3.926 3.960 0.000 0.000 0.668 167 G HA3 -0.035 3.926 3.960 0.000 0.000 0.668 167 G C 0.478 175.291 174.900 -0.144 0.000 1.320 167 G CA 0.288 44.948 45.100 -0.733 0.000 0.860 167 G HN 1.137 nan 8.290 nan 0.000 0.538 168 S N -0.657 115.059 115.700 0.026 0.000 2.470 168 S HA 0.600 5.070 4.470 0.000 0.000 0.225 168 S C 1.060 175.676 174.600 0.027 0.000 1.006 168 S CA 1.721 60.004 58.200 0.138 0.000 0.934 168 S CB 0.173 63.422 63.200 0.082 0.000 0.778 168 S HN 2.499 nan 8.310 nan 0.000 0.517 169 A N 0.127 122.736 122.820 -0.353 0.000 2.567 169 A HA 0.744 5.064 4.320 0.000 0.000 0.291 169 A C -0.700 176.018 177.584 -1.445 0.000 1.048 169 A CA -0.548 50.815 52.037 -1.123 0.000 0.661 169 A CB 0.037 18.692 19.000 -0.575 0.000 1.288 169 A HN 0.959 nan 8.150 nan 0.000 0.424 170 A N 0.392 122.059 122.820 -1.922 0.000 2.520 170 A HA 0.506 4.826 4.320 0.000 0.000 0.245 170 A C 0.649 177.785 177.584 -0.747 0.000 1.072 170 A CA 1.141 52.385 52.037 -1.321 0.000 0.761 170 A CB -0.772 17.686 19.000 -0.903 0.000 1.004 170 A HN 1.499 nan 8.150 nan 0.000 0.499 171 E N 0.906 120.715 120.200 -0.653 0.000 2.868 171 E HA -0.242 4.108 4.350 0.000 0.000 0.278 171 E C 1.122 177.481 176.600 -0.402 0.000 1.009 171 E CA 0.734 56.800 56.400 -0.558 0.000 0.856 171 E CB -2.095 27.297 29.700 -0.513 0.000 1.428 171 E HN 1.033 nan 8.360 nan 0.000 0.423 172 S N -0.656 114.818 115.700 -0.376 0.000 2.453 172 S HA -0.088 4.382 4.470 0.000 0.000 0.231 172 S C 0.807 175.295 174.600 -0.186 0.000 1.005 172 S CA 0.485 58.533 58.200 -0.255 0.000 0.949 172 S CB 0.242 63.308 63.200 -0.224 0.000 0.774 172 S HN 0.172 nan 8.310 nan 0.000 0.510 173 E N 1.804 121.873 120.200 -0.219 0.000 2.289 173 E HA 0.275 4.625 4.350 0.000 0.000 0.278 173 E C 0.531 177.038 176.600 -0.155 0.000 1.032 173 E CA -0.192 56.110 56.400 -0.163 0.000 0.854 173 E CB 0.955 30.547 29.700 -0.180 0.000 1.046 173 E HN 0.359 nan 8.360 nan 0.000 0.409 174 K N 2.007 122.364 120.400 -0.070 0.000 2.113 174 K HA -0.222 4.098 4.320 0.000 0.000 0.208 174 K C 1.391 177.932 176.600 -0.098 0.000 1.047 174 K CA 1.557 57.807 56.287 -0.063 0.000 0.928 174 K CB 0.151 32.652 32.500 0.001 0.000 0.716 174 K HN 0.332 nan 8.250 nan 0.000 0.446 175 E N -0.297 119.837 120.200 -0.110 0.000 2.072 175 E HA -0.138 4.212 4.350 0.000 0.000 0.191 175 E C 2.130 178.625 176.600 -0.176 0.000 0.985 175 E CA 1.882 58.204 56.400 -0.130 0.000 0.801 175 E CB -0.367 29.247 29.700 -0.144 0.000 0.750 175 E HN 0.453 nan 8.360 nan 0.000 0.452 176 T N -0.755 113.626 114.554 -0.288 0.000 2.857 176 T HA -0.108 4.242 4.350 0.000 0.000 0.266 176 T C 1.894 176.310 174.700 -0.474 0.000 1.048 176 T CA 1.229 63.032 62.100 -0.496 0.000 1.139 176 T CB -0.145 68.173 68.868 -0.918 0.000 0.874 176 T HN 0.036 nan 8.240 nan 0.000 0.455 177 K N 1.537 121.716 120.400 -0.368 0.000 2.097 177 K HA 0.040 4.361 4.320 0.000 0.000 0.206 177 K C 2.585 179.090 176.600 -0.158 0.000 1.049 177 K CA 1.154 57.270 56.287 -0.285 0.000 0.933 177 K CB -0.614 31.757 32.500 -0.215 0.000 0.717 177 K HN 0.406 nan 8.250 nan 0.000 0.442 178 A N 1.531 124.292 122.820 -0.099 0.000 1.902 178 A HA -0.149 4.171 4.320 0.000 0.000 0.217 178 A C 2.126 179.749 177.584 0.064 0.000 1.181 178 A CA 1.406 53.437 52.037 -0.009 0.000 0.623 178 A CB -0.624 18.371 19.000 -0.007 0.000 0.818 178 A HN 0.461 nan 8.150 nan 0.000 0.443 179 L N -0.811 120.449 121.223 0.062 0.000 2.027 179 L HA -0.089 4.251 4.340 0.000 0.000 0.206 179 L C 2.779 179.730 176.870 0.136 0.000 1.074 179 L CA 1.499 56.443 54.840 0.173 0.000 0.745 179 L CB -0.379 41.848 42.059 0.280 0.000 0.898 179 L HN 0.372 nan 8.230 nan 0.000 0.433 180 A N -0.397 122.407 122.820 -0.026 0.000 1.902 180 A HA -0.252 4.068 4.320 0.000 0.000 0.217 180 A C 1.876 179.493 177.584 0.056 0.000 1.181 180 A CA 1.981 53.899 52.037 -0.198 0.000 0.623 180 A CB -0.718 17.906 19.000 -0.626 0.000 0.818 180 A HN 0.509 nan 8.150 nan 0.000 0.443 181 D N -1.188 119.227 120.400 0.025 0.000 2.117 181 D HA -0.131 4.509 4.640 0.000 0.000 0.197 181 D C 1.609 177.961 176.300 0.087 0.000 0.987 181 D CA 1.228 55.259 54.000 0.052 0.000 0.829 181 D CB -0.412 40.407 40.800 0.032 0.000 0.961 181 D HN 0.468 nan 8.370 nan 0.000 0.460 182 F N 1.149 121.111 119.950 0.020 0.000 2.102 182 F HA -0.116 4.412 4.527 0.000 0.000 0.298 182 F C 2.206 178.002 175.800 -0.007 0.000 1.105 182 F CA 1.173 59.182 58.000 0.014 0.000 1.239 182 F CB -0.186 38.841 39.000 0.044 0.000 0.991 182 F HN -0.114 nan 8.300 nan 0.000 0.474 183 I N 0.011 120.648 120.570 0.111 0.000 2.226 183 I HA -0.296 3.875 4.170 0.000 0.000 0.245 183 I C 2.544 178.650 176.117 -0.019 0.000 1.100 183 I CA 1.290 62.603 61.300 0.023 0.000 1.374 183 I CB -0.517 37.554 38.000 0.119 0.000 1.057 183 I HN 0.103 nan 8.210 nan 0.000 0.413 184 R N 0.649 121.204 120.500 0.093 0.000 2.105 184 R HA -0.148 4.192 4.340 0.000 0.000 0.239 184 R C 1.856 178.117 176.300 -0.064 0.000 1.135 184 R CA 1.327 57.453 56.100 0.044 0.000 0.967 184 R CB -0.337 30.030 30.300 0.112 0.000 0.861 184 R HN 0.399 nan 8.270 nan 0.000 0.442 185 N N 0.507 119.125 118.700 -0.137 0.000 2.512 185 N HA -0.041 4.699 4.740 0.000 0.000 0.183 185 N C -0.315 175.046 175.510 -0.248 0.000 1.073 185 N CA 0.705 53.642 53.050 -0.188 0.000 0.911 185 N CB 0.111 38.465 38.487 -0.221 0.000 0.964 185 N HN 0.182 nan 8.380 nan 0.000 0.447 186 N N 0.078 118.595 118.700 -0.306 0.000 2.623 186 N HA 0.105 4.845 4.740 0.000 0.000 0.256 186 N C 0.004 175.454 175.510 -0.101 0.000 1.045 186 N CA -0.051 52.855 53.050 -0.241 0.000 0.863 186 N CB 1.625 39.844 38.487 -0.446 0.000 1.182 186 N HN -0.178 nan 8.380 nan 0.000 0.523 187 S N 0.367 116.052 115.700 -0.025 0.000 2.409 187 S HA -0.341 4.129 4.470 0.000 0.000 0.278 187 S C 1.764 176.380 174.600 0.027 0.000 1.400 187 S CA 2.507 60.705 58.200 -0.004 0.000 1.598 187 S CB -0.725 62.473 63.200 -0.004 0.000 2.107 187 S HN 0.791 nan 8.310 nan 0.000 0.693 188 S N 0.381 116.112 115.700 0.053 0.000 2.483 188 S HA 0.317 4.787 4.470 0.000 0.000 0.221 188 S C 0.557 175.241 174.600 0.139 0.000 1.030 188 S CA -0.193 58.066 58.200 0.098 0.000 0.925 188 S CB -0.285 62.997 63.200 0.137 0.000 0.795 188 S HN 0.564 nan 8.310 nan 0.000 0.511 189 I N 2.895 123.555 120.570 0.150 0.000 2.436 189 I HA 0.199 4.369 4.170 0.000 0.000 0.289 189 I C 0.883 177.097 176.117 0.161 0.000 1.083 189 I CA -0.413 61.011 61.300 0.206 0.000 1.372 189 I CB 0.868 39.006 38.000 0.230 0.000 1.408 189 I HN 0.074 nan 8.210 nan 0.000 0.516 190 K N 5.031 125.546 120.400 0.191 0.000 2.354 190 K HA 0.417 4.738 4.320 0.000 0.000 0.194 190 K C 0.218 177.004 176.600 0.311 0.000 1.045 190 K CA 0.204 56.617 56.287 0.210 0.000 1.026 190 K CB 0.803 33.421 32.500 0.197 0.000 0.866 190 K HN 0.659 nan 8.250 nan 0.000 0.530 191 A N 0.524 123.537 122.820 0.322 0.000 2.572 191 A HA 0.598 4.918 4.320 0.000 0.000 0.295 191 A C -2.073 175.773 177.584 0.438 0.000 1.072 191 A CA -0.672 51.603 52.037 0.397 0.000 0.691 191 A CB 1.226 20.460 19.000 0.391 0.000 1.291 191 A HN 0.134 nan 8.150 nan 0.000 0.404 192 Y N 1.572 122.061 120.300 0.314 0.000 2.373 192 Y HA 0.713 5.263 4.550 0.000 0.000 0.336 192 Y C -1.657 174.463 175.900 0.366 0.000 0.979 192 Y CA -0.944 57.358 58.100 0.336 0.000 1.080 192 Y CB 1.476 40.066 38.460 0.216 0.000 1.190 192 Y HN 0.611 nan 8.280 nan 0.000 0.446 193 L N 6.134 127.214 121.223 -0.239 0.000 2.376 193 L HA 0.550 4.890 4.340 0.000 0.000 0.275 193 L C -0.448 176.225 176.870 -0.329 0.000 0.987 193 L CA -0.823 53.968 54.840 -0.081 0.000 0.828 193 L CB 2.204 44.301 42.059 0.064 0.000 1.249 193 L HN 0.641 nan 8.230 nan 0.000 0.409 194 T N 4.311 118.770 114.554 -0.158 0.000 2.809 194 T HA 0.591 4.941 4.350 0.000 0.000 0.284 194 T C -0.455 174.349 174.700 0.173 0.000 0.992 194 T CA -0.469 61.573 62.100 -0.096 0.000 0.957 194 T CB 0.575 69.352 68.868 -0.151 0.000 0.942 194 T HN 0.249 nan 8.240 nan 0.000 0.439 195 I N 6.195 126.831 120.570 0.109 0.000 2.331 195 I HA 0.454 4.625 4.170 0.000 0.000 0.292 195 I C 0.657 176.844 176.117 0.117 0.000 0.998 195 I CA -0.457 60.948 61.300 0.176 0.000 1.267 195 I CB 0.716 38.793 38.000 0.128 0.000 1.386 195 I HN 0.707 nan 8.210 nan 0.000 0.476 196 H N 3.142 122.321 119.070 0.183 0.000 2.931 196 H HA 0.650 5.207 4.556 0.000 0.000 0.331 196 H C -0.570 174.914 175.328 0.260 0.000 1.273 196 H CA -0.662 55.525 56.048 0.231 0.000 1.171 196 H CB 2.609 32.500 29.762 0.214 0.000 1.898 196 H HN 0.627 nan 8.280 nan 0.000 0.562 197 S N 0.049 116.029 115.700 0.466 0.000 2.579 197 S HA 0.557 5.027 4.470 0.000 0.000 0.272 197 S C -1.466 173.385 174.600 0.419 0.000 1.141 197 S CA -0.834 57.606 58.200 0.400 0.000 0.843 197 S CB 1.960 65.416 63.200 0.427 0.000 1.122 197 S HN 0.627 nan 8.310 nan 0.000 0.468 198 Y N -1.128 119.215 120.300 0.072 0.000 2.686 198 Y HA 0.930 5.480 4.550 0.000 0.000 0.330 198 Y C 0.762 176.598 175.900 -0.108 0.000 1.082 198 Y CA -0.775 57.297 58.100 -0.047 0.000 1.158 198 Y CB 1.153 39.510 38.460 -0.172 0.000 1.333 198 Y HN 0.766 nan 8.280 nan 0.000 0.519 199 S N -1.886 113.793 115.700 -0.035 0.000 4.147 199 S HA -0.135 4.335 4.470 0.000 0.000 0.104 199 S C -0.523 173.924 174.600 -0.254 0.000 0.835 199 S CA 0.074 58.173 58.200 -0.168 0.000 1.039 199 S CB -0.911 62.129 63.200 -0.267 0.000 0.602 199 S HN 0.786 nan 8.310 nan 0.000 0.742 200 Q N 0.195 119.743 119.800 -0.420 0.000 2.451 200 Q HA -0.120 4.220 4.340 0.000 0.000 0.334 200 Q C -0.787 174.645 176.000 -0.947 0.000 1.462 200 Q CA 1.107 56.248 55.803 -1.103 0.000 0.876 200 Q CB -1.123 27.154 28.738 -0.769 0.000 1.125 200 Q HN 0.647 nan 8.270 nan 0.000 0.358 201 M N 0.897 120.162 119.600 -0.559 0.000 2.575 201 M HA 0.613 5.093 4.480 0.000 0.000 0.284 201 M C -0.757 175.561 176.300 0.030 0.000 1.253 201 M CA -0.729 54.490 55.300 -0.135 0.000 0.861 201 M CB 2.226 34.744 32.600 -0.137 0.000 1.733 201 M HN 0.164 nan 8.290 nan 0.000 0.462 202 I N 3.446 124.033 120.570 0.030 0.000 2.411 202 I HA 0.447 4.617 4.170 0.000 0.000 0.284 202 I C -1.193 174.924 176.117 -0.001 0.000 1.012 202 I CA -0.484 60.701 61.300 -0.192 0.000 1.119 202 I CB 1.108 38.891 38.000 -0.362 0.000 1.261 202 I HN 0.489 nan 8.210 nan 0.000 0.448 203 L N 6.933 128.148 121.223 -0.015 0.000 2.334 203 L HA 0.610 4.950 4.340 0.000 0.000 0.272 203 L C -0.793 176.138 176.870 0.102 0.000 1.020 203 L CA -0.920 53.898 54.840 -0.037 0.000 0.812 203 L CB 1.521 43.516 42.059 -0.107 0.000 1.264 203 L HN 0.459 nan 8.230 nan 0.000 0.439 204 Y N -0.179 120.095 120.300 -0.043 0.000 2.644 204 Y HA 0.730 5.280 4.550 0.000 0.000 0.338 204 Y C -2.958 172.756 175.900 -0.311 0.000 1.119 204 Y CA -3.544 54.414 58.100 -0.237 0.000 1.060 204 Y CB 0.175 38.413 38.460 -0.371 0.000 1.294 204 Y HN 0.273 nan 8.280 nan 0.000 0.472 205 P HA 0.063 nan 4.420 nan 0.000 0.266 205 P C -1.437 175.586 177.300 -0.463 0.000 1.193 205 P CA 0.714 63.439 63.100 -0.624 0.000 0.770 205 P CB 0.200 31.095 31.700 -1.343 0.000 0.836 206 Y N -0.262 119.871 120.300 -0.278 0.000 2.549 206 Y HA 0.344 4.895 4.550 0.000 0.000 0.339 206 Y C 1.565 177.285 175.900 -0.299 0.000 1.053 206 Y CA 0.047 57.951 58.100 -0.328 0.000 1.105 206 Y CB 1.780 39.925 38.460 -0.525 0.000 1.258 206 Y HN 0.233 nan 8.280 nan 0.000 0.478 207 S N -0.387 115.290 115.700 -0.038 0.000 2.514 207 S HA -0.063 4.407 4.470 0.000 0.000 0.223 207 S C 1.228 175.788 174.600 -0.066 0.000 1.046 207 S CA -0.019 58.139 58.200 -0.071 0.000 0.914 207 S CB -0.054 63.150 63.200 0.007 0.000 0.807 207 S HN 0.770 nan 8.310 nan 0.000 0.497 208 Y N 1.322 121.611 120.300 -0.018 0.000 2.546 208 Y HA 0.447 4.998 4.550 0.000 0.000 0.287 208 Y C 0.253 176.067 175.900 -0.143 0.000 1.158 208 Y CA 0.014 58.071 58.100 -0.071 0.000 1.307 208 Y CB 0.055 38.518 38.460 0.004 0.000 1.036 208 Y HN 0.014 nan 8.280 nan 0.000 0.532 209 D N -1.447 118.742 120.400 -0.353 0.000 2.648 209 D HA 0.072 4.713 4.640 0.000 0.000 0.244 209 D C -0.951 175.139 176.300 -0.351 0.000 1.244 209 D CA -0.716 53.090 54.000 -0.323 0.000 0.772 209 D CB 0.801 41.372 40.800 -0.381 0.000 1.379 209 D HN 0.025 nan 8.370 nan 0.000 0.428 210 Y N 0.928 121.164 120.300 -0.108 0.000 2.578 210 Y HA 0.001 4.551 4.550 0.000 0.000 0.297 210 Y C 1.235 177.092 175.900 -0.072 0.000 1.176 210 Y CA 0.166 58.222 58.100 -0.074 0.000 1.315 210 Y CB 0.213 38.642 38.460 -0.051 0.000 1.031 210 Y HN 0.103 nan 8.280 nan 0.000 0.524 211 K N 0.696 121.081 120.400 -0.024 0.000 2.276 211 K HA 0.272 4.592 4.320 0.000 0.000 0.259 211 K C -0.689 175.946 176.600 0.058 0.000 1.001 211 K CA -0.197 56.070 56.287 -0.033 0.000 0.927 211 K CB 0.781 33.181 32.500 -0.166 0.000 0.969 211 K HN 0.097 nan 8.250 nan 0.000 0.490 212 L N 2.096 123.375 121.223 0.094 0.000 2.334 212 L HA 0.443 4.784 4.340 0.000 0.000 0.275 212 L C -1.899 175.077 176.870 0.177 0.000 1.036 212 L CA -2.595 52.326 54.840 0.136 0.000 0.807 212 L CB 1.493 43.608 42.059 0.093 0.000 1.231 212 L HN 0.700 nan 8.230 nan 0.000 0.438 213 P HA 0.015 nan 4.420 nan 0.000 0.274 213 P C 0.157 177.496 177.300 0.065 0.000 1.231 213 P CA -0.320 62.779 63.100 -0.000 0.000 0.790 213 P CB 0.984 32.324 31.700 -0.601 0.000 0.951 214 E N 3.161 123.454 120.200 0.156 0.000 2.097 214 E HA -0.229 4.121 4.350 0.000 0.000 0.196 214 E C 0.570 177.206 176.600 0.060 0.000 1.000 214 E CA 1.832 58.298 56.400 0.110 0.000 0.804 214 E CB -0.442 29.331 29.700 0.123 0.000 0.740 214 E HN 0.700 nan 8.360 nan 0.000 0.454 215 N N 0.070 118.797 118.700 0.044 0.000 2.451 215 N HA 0.023 4.763 4.740 0.000 0.000 0.264 215 N C 0.989 176.441 175.510 -0.095 0.000 1.167 215 N CA 0.033 53.076 53.050 -0.011 0.000 0.898 215 N CB 0.008 38.485 38.487 -0.016 0.000 1.176 215 N HN -0.005 nan 8.380 nan 0.000 0.507 216 N N 1.790 120.445 118.700 -0.075 0.000 2.061 216 N HA -0.252 4.488 4.740 0.000 0.000 0.193 216 N C 1.834 177.284 175.510 -0.100 0.000 1.030 216 N CA 2.011 55.005 53.050 -0.093 0.000 0.856 216 N CB -0.189 38.320 38.487 0.038 0.000 1.023 216 N HN 0.487 nan 8.380 nan 0.000 0.424 217 A N 0.288 123.093 122.820 -0.026 0.000 1.902 217 A HA -0.188 4.132 4.320 0.000 0.000 0.217 217 A C 2.171 179.735 177.584 -0.033 0.000 1.181 217 A CA 1.786 53.822 52.037 -0.002 0.000 0.623 217 A CB -0.895 18.122 19.000 0.028 0.000 0.818 217 A HN 0.624 nan 8.150 nan 0.000 0.443 218 E N -0.124 120.055 120.200 -0.035 0.000 2.051 218 E HA -0.162 4.188 4.350 0.000 0.000 0.192 218 E C 1.964 178.493 176.600 -0.117 0.000 0.991 218 E CA 1.134 57.522 56.400 -0.020 0.000 0.799 218 E CB -0.215 29.525 29.700 0.068 0.000 0.748 218 E HN 0.627 nan 8.360 nan 0.000 0.449 219 L N 1.223 122.300 121.223 -0.244 0.000 2.083 219 L HA -0.195 4.145 4.340 0.000 0.000 0.209 219 L C 2.729 179.356 176.870 -0.405 0.000 1.083 219 L CA 1.069 55.655 54.840 -0.423 0.000 0.752 219 L CB -0.677 40.769 42.059 -1.022 0.000 0.899 219 L HN 0.317 nan 8.230 nan 0.000 0.433 220 N N 0.392 118.890 118.700 -0.337 0.000 2.142 220 N HA -0.190 4.550 4.740 0.000 0.000 0.186 220 N C 1.548 177.026 175.510 -0.054 0.000 1.023 220 N CA 1.370 54.432 53.050 0.021 0.000 0.852 220 N CB -0.007 38.586 38.487 0.177 0.000 0.998 220 N HN 0.333 nan 8.380 nan 0.000 0.424 221 N N 1.242 119.892 118.700 -0.083 0.000 2.142 221 N HA -0.129 4.612 4.740 0.000 0.000 0.186 221 N C 1.745 177.137 175.510 -0.196 0.000 1.023 221 N CA 0.429 53.415 53.050 -0.106 0.000 0.852 221 N CB -0.563 37.897 38.487 -0.044 0.000 0.998 221 N HN 0.256 nan 8.380 nan 0.000 0.424 222 L N 1.115 122.196 121.223 -0.237 0.000 2.056 222 L HA 0.028 4.368 4.340 0.000 0.000 0.207 222 L C 2.049 178.722 176.870 -0.328 0.000 1.078 222 L CA 1.517 56.169 54.840 -0.313 0.000 0.749 222 L CB -1.010 40.800 42.059 -0.415 0.000 0.901 222 L HN 0.117 nan 8.230 nan 0.000 0.433 223 A N -0.532 122.102 122.820 -0.309 0.000 1.902 223 A HA -0.259 4.061 4.320 0.000 0.000 0.217 223 A C 2.454 179.619 177.584 -0.698 0.000 1.181 223 A CA 1.923 53.707 52.037 -0.422 0.000 0.623 223 A CB -0.639 18.302 19.000 -0.098 0.000 0.818 223 A HN 0.521 nan 8.150 nan 0.000 0.443 224 K N -0.234 119.633 120.400 -0.887 0.000 2.032 224 K HA -0.131 4.189 4.320 0.000 0.000 0.209 224 K C 2.138 178.433 176.600 -0.509 0.000 1.048 224 K CA 1.395 57.124 56.287 -0.930 0.000 0.927 224 K CB -0.357 31.820 32.500 -0.538 0.000 0.712 224 K HN 0.354 nan 8.250 nan 0.000 0.441 225 A N 0.876 123.436 122.820 -0.433 0.000 1.930 225 A HA -0.067 4.253 4.320 0.000 0.000 0.217 225 A C 2.299 179.401 177.584 -0.803 0.000 1.175 225 A CA 1.783 53.517 52.037 -0.505 0.000 0.627 225 A CB -0.712 18.072 19.000 -0.359 0.000 0.815 225 A HN 0.507 nan 8.150 nan 0.000 0.443 226 A N 0.023 122.423 122.820 -0.700 0.000 1.898 226 A HA 0.004 4.324 4.320 0.000 0.000 0.216 226 A C 2.322 179.661 177.584 -0.409 0.000 1.181 226 A CA 2.113 53.808 52.037 -0.570 0.000 0.620 226 A CB -1.253 17.541 19.000 -0.345 0.000 0.819 226 A HN 1.146 nan 8.150 nan 0.000 0.442 227 V N -1.344 118.356 119.914 -0.355 0.000 2.515 227 V HA -0.205 3.915 4.120 0.000 0.000 0.250 227 V C 2.183 178.158 176.094 -0.198 0.000 1.058 227 V CA 2.492 64.650 62.300 -0.237 0.000 1.064 227 V CB -0.904 30.888 31.823 -0.052 0.000 0.675 227 V HN 0.573 nan 8.190 nan 0.000 0.461 228 K N 0.730 120.989 120.400 -0.235 0.000 2.025 228 K HA -0.252 4.068 4.320 0.000 0.000 0.207 228 K C 2.291 178.778 176.600 -0.187 0.000 1.049 228 K CA 1.932 58.113 56.287 -0.176 0.000 0.933 228 K CB -0.231 32.158 32.500 -0.185 0.000 0.714 228 K HN 0.555 nan 8.250 nan 0.000 0.438 229 E N 1.161 121.191 120.200 -0.283 0.000 2.077 229 E HA -0.203 4.147 4.350 0.000 0.000 0.193 229 E C 1.957 178.462 176.600 -0.157 0.000 0.989 229 E CA 1.268 57.537 56.400 -0.219 0.000 0.800 229 E CB -0.324 29.194 29.700 -0.303 0.000 0.746 229 E HN 0.413 nan 8.360 nan 0.000 0.452 230 L N -0.291 120.816 121.223 -0.193 0.000 2.083 230 L HA -0.111 4.229 4.340 0.000 0.000 0.209 230 L C 2.218 179.012 176.870 -0.127 0.000 1.083 230 L CA 1.689 56.419 54.840 -0.183 0.000 0.752 230 L CB -0.413 41.446 42.059 -0.333 0.000 0.899 230 L HN 0.268 nan 8.230 nan 0.000 0.433 231 A N -0.718 122.041 122.820 -0.102 0.000 2.121 231 A HA -0.181 4.139 4.320 0.000 0.000 0.218 231 A C 2.276 179.830 177.584 -0.050 0.000 1.154 231 A CA 1.655 53.668 52.037 -0.039 0.000 0.679 231 A CB -1.069 17.923 19.000 -0.013 0.000 0.795 231 A HN 0.654 nan 8.150 nan 0.000 0.458 232 T N -2.436 112.069 114.554 -0.081 0.000 2.881 232 T HA -0.106 4.244 4.350 0.000 0.000 0.270 232 T C 1.632 176.248 174.700 -0.141 0.000 1.068 232 T CA 1.475 63.523 62.100 -0.087 0.000 1.131 232 T CB -0.290 68.531 68.868 -0.080 0.000 0.871 232 T HN 0.144 nan 8.240 nan 0.000 0.479 233 L N -0.534 120.555 121.223 -0.223 0.000 2.049 233 L HA 0.256 4.597 4.340 0.000 0.000 0.203 233 L C 1.178 177.665 176.870 -0.637 0.000 1.074 233 L CA 1.475 56.011 54.840 -0.507 0.000 0.749 233 L CB -0.229 41.423 42.059 -0.678 0.000 0.907 233 L HN 0.339 nan 8.230 nan 0.000 0.439 234 Y N -1.520 118.786 120.300 0.010 0.000 2.717 234 Y HA 0.474 5.025 4.550 0.000 0.000 0.250 234 Y C 1.411 177.324 175.900 0.022 0.000 1.149 234 Y CA -0.262 57.848 58.100 0.017 0.000 1.211 234 Y CB 0.084 38.555 38.460 0.019 0.000 1.289 234 Y HN 0.103 nan 8.280 nan 0.000 0.552 235 G N 0.810 109.674 108.800 0.105 0.000 2.153 235 G HA2 -0.304 3.656 3.960 0.000 0.000 0.252 235 G HA3 -0.304 3.656 3.960 0.000 0.000 0.252 235 G C 0.206 175.169 174.900 0.104 0.000 0.994 235 G CA 0.571 45.720 45.100 0.082 0.000 0.698 235 G HN 0.260 nan 8.290 nan 0.000 0.521 236 T N 1.058 115.696 114.554 0.140 0.000 2.888 236 T HA 0.395 4.745 4.350 0.000 0.000 0.301 236 T C 0.570 175.385 174.700 0.191 0.000 1.001 236 T CA 0.378 62.583 62.100 0.176 0.000 1.147 236 T CB 0.975 69.984 68.868 0.235 0.000 0.931 236 T HN 0.381 nan 8.240 nan 0.000 0.541 237 K N 2.777 123.291 120.400 0.190 0.000 2.240 237 K HA 0.402 4.722 4.320 0.000 0.000 0.271 237 K C -1.122 175.635 176.600 0.262 0.000 1.018 237 K CA -0.585 55.813 56.287 0.186 0.000 0.874 237 K CB 0.973 33.532 32.500 0.098 0.000 1.098 237 K HN 0.475 nan 8.250 nan 0.000 0.458 238 Y N 0.653 120.973 120.300 0.033 0.000 2.468 238 Y HA 0.246 4.796 4.550 0.000 0.000 0.342 238 Y C 0.823 176.758 175.900 0.059 0.000 1.021 238 Y CA -0.759 57.362 58.100 0.035 0.000 1.079 238 Y CB 1.962 40.439 38.460 0.029 0.000 1.226 238 Y HN 0.636 nan 8.280 nan 0.000 0.460 239 T N -0.328 114.295 114.554 0.114 0.000 2.937 239 T HA 0.801 5.151 4.350 0.000 0.000 0.283 239 T C -1.266 173.502 174.700 0.113 0.000 1.012 239 T CA -0.613 61.504 62.100 0.029 0.000 0.997 239 T CB 1.820 70.620 68.868 -0.115 0.000 1.136 239 T HN 0.569 nan 8.240 nan 0.000 0.551 240 Y N -2.797 117.493 120.300 -0.017 0.000 2.656 240 Y HA 0.788 5.338 4.550 0.000 0.000 0.334 240 Y C -0.306 175.567 175.900 -0.044 0.000 1.179 240 Y CA -0.793 57.296 58.100 -0.019 0.000 1.050 240 Y CB 1.004 39.483 38.460 0.032 0.000 1.308 240 Y HN 1.277 nan 8.280 nan 0.000 0.456 241 G N 0.105 108.908 108.800 0.005 0.000 2.359 241 G HA2 0.378 4.338 3.960 0.000 0.000 0.293 241 G HA3 0.378 4.338 3.960 0.000 0.000 0.293 241 G C -3.603 170.811 174.900 -0.810 0.000 1.300 241 G CA -1.203 43.742 45.100 -0.258 0.000 0.888 241 G HN 0.502 nan 8.290 nan 0.000 0.541 242 P HA 0.245 nan 4.420 nan 0.000 0.269 242 P C 1.241 178.298 177.300 -0.404 0.000 1.209 242 P CA 0.705 63.353 63.100 -0.753 0.000 0.776 242 P CB 0.930 32.428 31.700 -0.335 0.000 0.876 243 G N 2.429 111.034 108.800 -0.326 0.000 2.446 243 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 243 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 243 G C 1.510 176.333 174.900 -0.127 0.000 1.168 243 G CA 1.012 46.000 45.100 -0.188 0.000 0.771 243 G HN 0.548 nan 8.290 nan 0.000 0.551 244 A N 0.109 122.828 122.820 -0.168 0.000 1.865 244 A HA -0.041 4.279 4.320 0.000 0.000 0.217 244 A C 2.541 180.107 177.584 -0.030 0.000 1.191 244 A CA 2.609 54.508 52.037 -0.230 0.000 0.623 244 A CB -0.988 17.634 19.000 -0.630 0.000 0.826 244 A HN 0.312 nan 8.150 nan 0.000 0.444 245 T N -0.529 114.059 114.554 0.055 0.000 2.904 245 T HA -0.053 4.297 4.350 0.000 0.000 0.267 245 T C 1.873 176.581 174.700 0.013 0.000 1.059 245 T CA 1.700 63.882 62.100 0.136 0.000 1.137 245 T CB -0.346 68.584 68.868 0.104 0.000 0.879 245 T HN 0.546 nan 8.240 nan 0.000 0.467 246 T N 1.519 116.033 114.554 -0.066 0.000 2.951 246 T HA 0.131 4.482 4.350 0.000 0.000 0.268 246 T C 1.278 175.920 174.700 -0.097 0.000 1.073 246 T CA 0.604 62.640 62.100 -0.107 0.000 1.134 246 T CB 0.082 68.853 68.868 -0.160 0.000 0.884 246 T HN 0.201 nan 8.240 nan 0.000 0.479 247 I N -1.271 119.261 120.570 -0.063 0.000 4.305 247 I HA 0.374 4.544 4.170 0.000 0.000 0.258 247 I C -0.134 176.011 176.117 0.047 0.000 0.792 247 I CA -0.294 60.952 61.300 -0.090 0.000 2.590 247 I CB -0.091 37.849 38.000 -0.101 0.000 1.507 247 I HN 0.276 nan 8.210 nan 0.000 0.504 248 Y N 0.708 120.967 120.300 -0.067 0.000 2.641 248 Y HA 0.548 5.098 4.550 0.000 0.000 0.333 248 Y C -3.091 172.746 175.900 -0.104 0.000 1.174 248 Y CA -2.320 55.753 58.100 -0.046 0.000 1.057 248 Y CB 1.070 39.513 38.460 -0.027 0.000 1.322 248 Y HN 0.021 nan 8.280 nan 0.000 0.457 249 P HA 0.269 nan 4.420 nan 0.000 0.268 249 P C -0.821 176.251 177.300 -0.379 0.000 1.204 249 P CA 0.334 63.257 63.100 -0.296 0.000 0.768 249 P CB 1.376 32.889 31.700 -0.311 0.000 0.842 250 A N 2.348 125.031 122.820 -0.228 0.000 2.509 250 A HA 0.611 4.931 4.320 0.000 0.000 0.282 250 A C -0.310 177.257 177.584 -0.028 0.000 1.054 250 A CA -0.573 51.346 52.037 -0.196 0.000 0.820 250 A CB 0.885 19.805 19.000 -0.134 0.000 1.333 250 A HN 0.585 nan 8.150 nan 0.000 0.409 251 A N 0.973 123.774 122.820 -0.031 0.000 2.287 251 A HA 0.741 5.061 4.320 0.000 0.000 0.273 251 A C 1.421 179.050 177.584 0.075 0.000 1.091 251 A CA 0.423 52.492 52.037 0.053 0.000 0.817 251 A CB 0.070 19.042 19.000 -0.046 0.000 1.069 251 A HN 2.783 nan 8.150 nan 0.000 0.492 252 G N -0.569 108.320 108.800 0.149 0.000 2.136 252 G HA2 0.072 4.032 3.960 0.000 0.000 0.242 252 G HA3 0.072 4.032 3.960 0.000 0.000 0.242 252 G C 0.685 175.803 174.900 0.363 0.000 0.989 252 G CA 0.527 45.796 45.100 0.282 0.000 0.682 252 G HN 1.815 nan 8.290 nan 0.000 0.522 253 G N -0.146 108.828 108.800 0.291 0.000 2.444 253 G HA2 0.599 4.559 3.960 0.000 0.000 0.268 253 G HA3 0.599 4.559 3.960 0.000 0.000 0.268 253 G C 1.190 176.156 174.900 0.111 0.000 1.203 253 G CA 0.853 46.083 45.100 0.217 0.000 0.835 253 G HN 1.238 nan 8.290 nan 0.000 0.543 254 S N 0.963 116.539 115.700 -0.207 0.000 2.402 254 S HA -0.173 4.297 4.470 0.000 0.000 0.229 254 S C 1.782 176.259 174.600 -0.205 0.000 1.021 254 S CA 1.685 59.521 58.200 -0.606 0.000 0.974 254 S CB -0.232 62.412 63.200 -0.927 0.000 0.800 254 S HN 0.687 nan 8.310 nan 0.000 0.484 255 D N 2.130 122.550 120.400 0.032 0.000 2.117 255 D HA -0.169 4.471 4.640 0.000 0.000 0.197 255 D C 1.233 177.578 176.300 0.076 0.000 0.987 255 D CA 1.544 55.636 54.000 0.153 0.000 0.829 255 D CB -0.910 39.992 40.800 0.170 0.000 0.961 255 D HN 0.303 nan 8.370 nan 0.000 0.460 256 D N -0.355 120.123 120.400 0.131 0.000 2.117 256 D HA -0.101 4.539 4.640 0.000 0.000 0.198 256 D C 1.711 178.198 176.300 0.311 0.000 0.982 256 D CA 0.668 54.815 54.000 0.244 0.000 0.828 256 D CB -0.733 40.381 40.800 0.524 0.000 0.967 256 D HN 0.381 nan 8.370 nan 0.000 0.464 257 W N 2.110 123.472 121.300 0.103 0.000 2.335 257 W HA -0.177 4.483 4.660 0.000 0.000 0.311 257 W C 2.391 178.890 176.519 -0.033 0.000 1.213 257 W CA 2.523 59.906 57.345 0.063 0.000 1.274 257 W CB -0.462 29.037 29.460 0.065 0.000 1.148 257 W HN -0.035 nan 8.180 nan 0.000 0.498 258 A N -0.721 121.928 122.820 -0.285 0.000 1.908 258 A HA -0.273 4.047 4.320 0.000 0.000 0.218 258 A C 1.913 179.270 177.584 -0.379 0.000 1.181 258 A CA 1.808 53.517 52.037 -0.546 0.000 0.627 258 A CB -1.657 16.982 19.000 -0.602 0.000 0.818 258 A HN 0.584 nan 8.150 nan 0.000 0.445 259 Y N 0.989 121.128 120.300 -0.268 0.000 2.145 259 Y HA -0.213 4.338 4.550 0.000 0.000 0.286 259 Y C 1.792 177.575 175.900 -0.195 0.000 1.145 259 Y CA 2.080 60.045 58.100 -0.225 0.000 1.148 259 Y CB -0.175 38.129 38.460 -0.261 0.000 0.981 259 Y HN 0.335 nan 8.280 nan 0.000 0.507 260 D N -0.368 119.979 120.400 -0.089 0.000 2.263 260 D HA -0.150 4.490 4.640 0.000 0.000 0.208 260 D C 1.731 177.846 176.300 -0.307 0.000 0.971 260 D CA 0.931 54.878 54.000 -0.090 0.000 0.867 260 D CB -0.109 40.737 40.800 0.077 0.000 0.929 260 D HN 0.476 nan 8.370 nan 0.000 0.492 261 Q N -0.807 118.688 119.800 -0.508 0.000 2.451 261 Q HA 0.136 4.477 4.340 0.000 0.000 0.206 261 Q C 1.378 177.157 176.000 -0.369 0.000 0.947 261 Q CA 0.773 56.272 55.803 -0.506 0.000 0.937 261 Q CB 0.863 29.144 28.738 -0.761 0.000 1.025 261 Q HN 0.368 nan 8.270 nan 0.000 0.511 262 G N 0.814 109.369 108.800 -0.407 0.000 2.192 262 G HA2 -0.202 3.758 3.960 0.000 0.000 0.193 262 G HA3 -0.202 3.758 3.960 0.000 0.000 0.193 262 G C 0.124 174.817 174.900 -0.346 0.000 0.999 262 G CA -0.407 44.473 45.100 -0.367 0.000 0.659 262 G HN 0.292 nan 8.290 nan 0.000 0.503 263 I N 1.959 122.328 120.570 -0.335 0.000 2.329 263 I HA 0.172 4.342 4.170 0.000 0.000 0.295 263 I C 1.637 177.601 176.117 -0.254 0.000 1.109 263 I CA -0.671 60.517 61.300 -0.186 0.000 1.297 263 I CB 0.972 38.929 38.000 -0.071 0.000 1.433 263 I HN -0.126 nan 8.210 nan 0.000 0.509 264 K N 4.609 124.815 120.400 -0.323 0.000 2.209 264 K HA -0.097 4.223 4.320 0.000 0.000 0.204 264 K C -0.166 176.135 176.600 -0.497 0.000 1.048 264 K CA 1.341 57.337 56.287 -0.486 0.000 0.940 264 K CB -0.220 31.879 32.500 -0.669 0.000 0.729 264 K HN 0.424 nan 8.250 nan 0.000 0.451 265 Y N -0.018 120.328 120.300 0.077 0.000 2.587 265 Y HA 0.297 4.847 4.550 0.000 0.000 0.328 265 Y C -0.039 175.879 175.900 0.031 0.000 0.980 265 Y CA -0.732 57.387 58.100 0.032 0.000 1.272 265 Y CB 1.457 40.048 38.460 0.218 0.000 1.094 265 Y HN -0.270 nan 8.280 nan 0.000 0.503 266 S N 4.534 120.147 115.700 -0.146 0.000 2.605 266 S HA 0.803 5.273 4.470 0.000 0.000 0.308 266 S C -1.376 173.064 174.600 -0.267 0.000 1.113 266 S CA -0.408 57.810 58.200 0.031 0.000 1.049 266 S CB 0.137 63.419 63.200 0.137 0.000 1.001 266 S HN 0.370 nan 8.310 nan 0.000 0.480 267 F N 1.597 121.703 119.950 0.260 0.000 2.588 267 F HA 0.477 5.004 4.527 0.000 0.000 0.310 267 F C 0.363 176.263 175.800 0.168 0.000 1.082 267 F CA -0.629 57.474 58.000 0.171 0.000 0.929 267 F CB 2.494 41.585 39.000 0.151 0.000 1.254 267 F HN 0.280 nan 8.300 nan 0.000 0.455 268 T N 2.990 117.700 114.554 0.259 0.000 2.779 268 T HA 0.525 4.875 4.350 0.000 0.000 0.280 268 T C -1.052 173.724 174.700 0.127 0.000 0.987 268 T CA -0.358 61.857 62.100 0.192 0.000 0.966 268 T CB 0.311 69.192 68.868 0.021 0.000 0.933 268 T HN 0.157 nan 8.240 nan 0.000 0.442 269 F N 2.452 122.482 119.950 0.134 0.000 2.420 269 F HA 0.397 4.924 4.527 0.000 0.000 0.342 269 F C 0.873 176.761 175.800 0.147 0.000 1.113 269 F CA -0.948 57.132 58.000 0.133 0.000 1.059 269 F CB 1.254 40.291 39.000 0.061 0.000 1.128 269 F HN 0.313 nan 8.300 nan 0.000 0.475 270 E N 5.109 125.442 120.200 0.222 0.000 2.114 270 E HA 0.333 4.683 4.350 0.000 0.000 0.266 270 E C -0.144 176.528 176.600 0.120 0.000 0.896 270 E CA -0.256 56.227 56.400 0.138 0.000 0.750 270 E CB 1.444 31.127 29.700 -0.029 0.000 1.121 270 E HN 0.537 nan 8.360 nan 0.000 0.413 271 L N 1.552 122.903 121.223 0.214 0.000 2.540 271 L HA 0.372 4.712 4.340 0.000 0.000 0.215 271 L C 1.294 178.244 176.870 0.133 0.000 1.204 271 L CA -0.735 54.241 54.840 0.226 0.000 0.841 271 L CB 0.193 42.389 42.059 0.229 0.000 1.420 271 L HN 0.256 nan 8.230 nan 0.000 0.519 272 R N 0.382 120.976 120.500 0.158 0.000 2.756 272 R HA -0.003 4.337 4.340 0.000 0.000 0.264 272 R C -0.613 175.757 176.300 0.116 0.000 1.026 272 R CA -0.157 56.009 56.100 0.109 0.000 1.121 272 R CB 0.227 30.595 30.300 0.114 0.000 0.999 272 R HN 0.633 nan 8.270 nan 0.000 0.449 273 D N 0.729 121.145 120.400 0.028 0.000 2.489 273 D HA 0.126 4.766 4.640 0.000 0.000 0.232 273 D C 0.236 176.561 176.300 0.042 0.000 1.230 273 D CA -0.290 53.714 54.000 0.008 0.000 1.101 273 D CB 0.297 41.093 40.800 -0.006 0.000 1.198 273 D HN 0.131 nan 8.370 nan 0.000 0.611 274 K N -1.314 119.079 120.400 -0.012 0.000 2.373 274 K HA 0.380 4.701 4.320 0.000 0.000 0.202 274 K C 0.646 177.269 176.600 0.038 0.000 1.025 274 K CA 0.450 56.763 56.287 0.043 0.000 1.115 274 K CB 1.558 34.047 32.500 -0.018 0.000 0.858 274 K HN 0.737 nan 8.250 nan 0.000 0.525 275 G N 1.322 109.993 108.800 -0.215 0.000 2.551 275 G HA2 -0.225 3.735 3.960 0.000 0.000 0.186 275 G HA3 -0.225 3.735 3.960 0.000 0.000 0.186 275 G C 1.072 175.756 174.900 -0.360 0.000 1.002 275 G CA 0.107 45.012 45.100 -0.324 0.000 0.723 275 G HN 0.234 nan 8.290 nan 0.000 0.481 276 R N -0.411 119.895 120.500 -0.323 0.000 2.083 276 R HA -0.024 4.316 4.340 0.000 0.000 0.237 276 R C 1.920 177.873 176.300 -0.579 0.000 1.137 276 R CA 2.248 58.085 56.100 -0.437 0.000 0.951 276 R CB -0.215 29.789 30.300 -0.493 0.000 0.851 276 R HN 0.529 nan 8.270 nan 0.000 0.434 277 Y N -1.226 118.911 120.300 -0.272 0.000 2.498 277 Y HA 0.257 4.807 4.550 0.000 0.000 0.259 277 Y C 1.561 177.210 175.900 -0.419 0.000 1.086 277 Y CA 0.130 58.076 58.100 -0.257 0.000 1.287 277 Y CB 0.683 39.040 38.460 -0.171 0.000 1.146 277 Y HN 0.420 nan 8.280 nan 0.000 0.523 278 G N 1.305 109.718 108.800 -0.645 0.000 2.591 278 G HA2 -0.400 3.560 3.960 0.000 0.000 0.298 278 G HA3 -0.400 3.560 3.960 0.000 0.000 0.298 278 G C 0.638 175.071 174.900 -0.779 0.000 1.195 278 G CA 0.822 45.064 45.100 -1.429 0.000 0.989 278 G HN 0.209 nan 8.290 nan 0.000 0.551 279 F N 0.730 120.575 119.950 -0.175 0.000 2.365 279 F HA 0.222 4.749 4.527 0.000 0.000 0.300 279 F C 2.120 177.817 175.800 -0.172 0.000 1.090 279 F CA 0.790 58.767 58.000 -0.039 0.000 1.408 279 F CB -0.012 38.980 39.000 -0.013 0.000 1.060 279 F HN 0.151 nan 8.300 nan 0.000 0.534 280 I N 1.948 122.491 120.570 -0.045 0.000 2.664 280 I HA 0.101 4.271 4.170 0.000 0.000 0.291 280 I C -0.049 176.043 176.117 -0.041 0.000 1.120 280 I CA -0.568 60.666 61.300 -0.110 0.000 1.503 280 I CB -1.335 36.608 38.000 -0.096 0.000 1.506 280 I HN -0.079 nan 8.210 nan 0.000 0.621 281 L N 5.493 126.715 121.223 -0.002 0.000 2.455 281 L HA 0.303 4.643 4.340 0.000 0.000 0.272 281 L C -2.079 174.811 176.870 0.034 0.000 1.174 281 L CA -0.872 53.977 54.840 0.015 0.000 0.869 281 L CB 0.131 42.267 42.059 0.130 0.000 1.130 281 L HN 0.107 nan 8.230 nan 0.000 0.474 282 P HA 0.057 nan 4.420 nan 0.000 0.269 282 P C 0.026 177.304 177.300 -0.037 0.000 1.209 282 P CA -0.053 62.941 63.100 -0.178 0.000 0.776 282 P CB 0.478 31.925 31.700 -0.422 0.000 0.876 283 E N 0.879 121.059 120.200 -0.033 0.000 2.209 283 E HA -0.174 4.176 4.350 0.000 0.000 0.196 283 E C 1.644 178.158 176.600 -0.143 0.000 0.993 283 E CA 1.515 57.800 56.400 -0.190 0.000 0.819 283 E CB -0.217 29.367 29.700 -0.193 0.000 0.745 283 E HN 0.532 nan 8.360 nan 0.000 0.477 284 S N 0.497 116.130 115.700 -0.111 0.000 2.469 284 S HA -0.162 4.308 4.470 0.000 0.000 0.238 284 S C 1.710 176.244 174.600 -0.110 0.000 0.998 284 S CA 0.782 58.923 58.200 -0.098 0.000 0.957 284 S CB -0.014 63.131 63.200 -0.091 0.000 0.764 284 S HN 0.251 nan 8.310 nan 0.000 0.514 285 Q N -0.084 119.647 119.800 -0.114 0.000 2.319 285 Q HA 0.352 4.692 4.340 0.000 0.000 0.202 285 Q C 1.616 177.557 176.000 -0.099 0.000 0.896 285 Q CA -0.031 55.707 55.803 -0.108 0.000 0.942 285 Q CB -0.101 28.588 28.738 -0.082 0.000 1.083 285 Q HN 0.603 nan 8.270 nan 0.000 0.510 286 I N 1.090 121.599 120.570 -0.103 0.000 2.163 286 I HA -0.346 3.824 4.170 0.000 0.000 0.243 286 I C 2.741 178.690 176.117 -0.280 0.000 1.085 286 I CA 1.349 62.581 61.300 -0.114 0.000 1.347 286 I CB -0.326 37.598 38.000 -0.126 0.000 1.044 286 I HN 0.312 nan 8.210 nan 0.000 0.408 287 Q N 1.628 121.258 119.800 -0.284 0.000 2.030 287 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 287 Q C 2.278 178.029 176.000 -0.415 0.000 0.986 287 Q CA 2.466 57.982 55.803 -0.477 0.000 0.843 287 Q CB -0.206 28.502 28.738 -0.049 0.000 0.904 287 Q HN 0.522 nan 8.270 nan 0.000 0.420 288 A N 0.299 122.959 122.820 -0.268 0.000 1.902 288 A HA -0.144 4.176 4.320 0.000 0.000 0.217 288 A C 2.342 179.871 177.584 -0.092 0.000 1.181 288 A CA 2.039 53.912 52.037 -0.273 0.000 0.623 288 A CB -1.038 17.575 19.000 -0.645 0.000 0.818 288 A HN 0.548 nan 8.150 nan 0.000 0.443 289 T N -0.567 113.916 114.554 -0.119 0.000 2.652 289 T HA -0.218 4.132 4.350 0.000 0.000 0.267 289 T C 1.929 176.597 174.700 -0.053 0.000 1.039 289 T CA 1.743 63.830 62.100 -0.021 0.000 1.153 289 T CB -0.728 68.154 68.868 0.023 0.000 0.863 289 T HN 0.577 nan 8.240 nan 0.000 0.428 290 C N 1.335 120.501 119.300 -0.223 0.000 2.425 290 C HA -0.020 4.440 4.460 0.000 0.000 0.277 290 C C 2.791 177.668 174.990 -0.188 0.000 1.280 290 C CA 0.326 59.196 59.018 -0.246 0.000 1.744 290 C CB -1.017 26.128 27.740 -0.992 0.000 1.989 290 C HN 0.619 nan 8.230 nan 0.000 0.491 291 E N 0.910 120.965 120.200 -0.241 0.000 2.077 291 E HA -0.220 4.130 4.350 0.000 0.000 0.193 291 E C 2.247 178.923 176.600 0.126 0.000 0.989 291 E CA 1.526 57.981 56.400 0.091 0.000 0.800 291 E CB -0.302 29.522 29.700 0.208 0.000 0.746 291 E HN 0.804 nan 8.360 nan 0.000 0.452 292 E N 0.465 120.738 120.200 0.122 0.000 2.106 292 E HA -0.129 4.221 4.350 0.000 0.000 0.192 292 E C 1.846 178.434 176.600 -0.020 0.000 0.984 292 E CA 1.368 57.797 56.400 0.050 0.000 0.806 292 E CB -0.292 29.473 29.700 0.109 0.000 0.750 292 E HN -0.002 nan 8.360 nan 0.000 0.458 293 T N 1.178 115.707 114.554 -0.043 0.000 2.788 293 T HA -0.088 4.262 4.350 0.000 0.000 0.268 293 T C 1.818 176.485 174.700 -0.055 0.000 1.044 293 T CA 1.345 63.326 62.100 -0.199 0.000 1.139 293 T CB -0.087 68.453 68.868 -0.547 0.000 0.867 293 T HN 0.128 nan 8.240 nan 0.000 0.454 294 M N 0.918 120.659 119.600 0.236 0.000 2.149 294 M HA -0.003 4.477 4.480 0.000 0.000 0.261 294 M C 2.236 178.669 176.300 0.221 0.000 1.064 294 M CA 1.328 56.852 55.300 0.373 0.000 1.102 294 M CB -1.283 31.553 32.600 0.393 0.000 1.369 294 M HN 0.291 nan 8.290 nan 0.000 0.408 295 L N -0.711 120.590 121.223 0.129 0.000 2.046 295 L HA -0.184 4.156 4.340 0.000 0.000 0.208 295 L C 2.677 179.612 176.870 0.108 0.000 1.077 295 L CA 1.263 56.164 54.840 0.102 0.000 0.747 295 L CB -1.028 41.048 42.059 0.027 0.000 0.896 295 L HN 0.266 nan 8.230 nan 0.000 0.432 296 A N 0.293 123.135 122.820 0.037 0.000 1.898 296 A HA -0.149 4.172 4.320 0.000 0.000 0.216 296 A C 2.164 179.818 177.584 0.117 0.000 1.181 296 A CA 1.177 53.244 52.037 0.049 0.000 0.620 296 A CB -0.403 18.619 19.000 0.038 0.000 0.819 296 A HN 0.249 nan 8.150 nan 0.000 0.442 297 I N 0.085 120.679 120.570 0.040 0.000 2.226 297 I HA -0.217 3.953 4.170 0.000 0.000 0.245 297 I C 2.203 178.426 176.117 0.175 0.000 1.100 297 I CA 1.624 62.948 61.300 0.039 0.000 1.374 297 I CB -1.209 36.819 38.000 0.045 0.000 1.057 297 I HN 0.374 nan 8.210 nan 0.000 0.413 298 K N -0.264 120.294 120.400 0.263 0.000 2.097 298 K HA -0.218 4.102 4.320 0.000 0.000 0.206 298 K C 2.226 178.986 176.600 0.266 0.000 1.049 298 K CA 1.280 57.780 56.287 0.356 0.000 0.933 298 K CB -0.345 32.426 32.500 0.451 0.000 0.717 298 K HN 0.216 nan 8.250 nan 0.000 0.442 299 Y N 1.434 121.805 120.300 0.118 0.000 2.114 299 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 299 Y C 2.090 178.023 175.900 0.055 0.000 1.143 299 Y CA 1.257 59.401 58.100 0.073 0.000 1.135 299 Y CB -0.212 38.249 38.460 0.001 0.000 0.980 299 Y HN -0.251 nan 8.280 nan 0.000 0.499 300 V N -0.494 119.526 119.914 0.175 0.000 2.332 300 V HA -0.352 3.769 4.120 0.000 0.000 0.248 300 V C 2.244 178.343 176.094 0.009 0.000 1.055 300 V CA 2.455 64.799 62.300 0.073 0.000 1.038 300 V CB -1.111 30.750 31.823 0.064 0.000 0.651 300 V HN 0.496 nan 8.190 nan 0.000 0.450 301 T N 0.129 114.654 114.554 -0.049 0.000 2.746 301 T HA -0.228 4.122 4.350 0.000 0.000 0.267 301 T C 1.839 176.335 174.700 -0.339 0.000 1.039 301 T CA 1.972 63.917 62.100 -0.257 0.000 1.142 301 T CB -0.469 68.100 68.868 -0.498 0.000 0.866 301 T HN 0.536 nan 8.240 nan 0.000 0.444 302 N N 0.208 118.785 118.700 -0.204 0.000 2.120 302 N HA -0.132 4.608 4.740 0.000 0.000 0.188 302 N C 1.616 177.125 175.510 -0.002 0.000 1.024 302 N CA 1.236 54.333 53.050 0.078 0.000 0.852 302 N CB -0.406 38.215 38.487 0.224 0.000 1.003 302 N HN 0.504 nan 8.380 nan 0.000 0.424 303 Y N 0.350 120.528 120.300 -0.202 0.000 2.114 303 Y HA -0.173 4.377 4.550 0.000 0.000 0.284 303 Y C 2.137 177.939 175.900 -0.163 0.000 1.143 303 Y CA 1.694 59.674 58.100 -0.199 0.000 1.135 303 Y CB -0.456 37.821 38.460 -0.306 0.000 0.980 303 Y HN -0.055 nan 8.280 nan 0.000 0.499 304 V N 0.602 120.462 119.914 -0.091 0.000 2.332 304 V HA -0.348 3.772 4.120 0.000 0.000 0.248 304 V C 2.505 178.548 176.094 -0.084 0.000 1.055 304 V CA 1.987 64.169 62.300 -0.196 0.000 1.038 304 V CB -0.837 30.900 31.823 -0.142 0.000 0.651 304 V HN 0.497 nan 8.190 nan 0.000 0.450 305 L N 0.348 121.532 121.223 -0.065 0.000 2.079 305 L HA -0.144 4.197 4.340 0.000 0.000 0.210 305 L C 2.298 179.158 176.870 -0.018 0.000 1.081 305 L CA 1.873 56.702 54.840 -0.017 0.000 0.752 305 L CB -0.757 41.332 42.059 0.049 0.000 0.896 305 L HN 0.518 nan 8.230 nan 0.000 0.433 306 G N -2.762 106.016 108.800 -0.038 0.000 2.920 306 G HA2 -0.075 3.885 3.960 0.000 0.000 0.208 306 G HA3 -0.075 3.885 3.960 0.000 0.000 0.208 306 G C 0.635 175.363 174.900 -0.287 0.000 1.159 306 G CA -0.078 44.950 45.100 -0.120 0.000 0.784 306 G HN 0.509 nan 8.290 nan 0.000 0.535 307 H N -0.099 118.836 119.070 -0.225 0.000 2.535 307 H HA 0.342 4.898 4.556 0.000 0.000 0.232 307 H C -0.212 175.119 175.328 0.006 0.000 1.405 307 H CA -0.399 55.565 56.048 -0.140 0.000 1.224 307 H CB 0.419 30.044 29.762 -0.228 0.000 1.763 307 H HN 0.108 nan 8.280 nan 0.000 0.529 308 L N 0.000 121.263 121.223 0.066 0.000 2.949 308 L HA 0.000 4.340 4.340 0.000 0.000 0.249 308 L CA 0.000 54.890 54.840 0.083 0.000 0.813 308 L CB 0.000 42.086 42.059 0.045 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502