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 1nly_1_B DATA FIRST_RESID 6 DATA SEQUENCE LSAEDKKFLE VERALKEAAL NPLRHATEEL FGDFLKXENI TEICYNGNKV DATA SEQUENCE VWVLKNNGEW QPFDVRDRKA FSLSRLXHFA RCCASFKKKT IDNYENPILS DATA SEQUENCE SNLANGERVQ IVLSPVTVND ETISISIRIP SKTTYPHSFF EEQGFYNLLD DATA SEQUENCE NKEQAISAIK DGIAIGKNVI VCGGTGSGKT TYIKSIXEFI PKEERIISIE DATA SEQUENCE DTEEIVFKHH KNYTQLFFGG NITSADCLKS CLRXRPDRII LGELRSSEAY DATA SEQUENCE DFYNVLCSGH KGTLTTLHAG SSEEAFIRLA NXSSSNSAAR NIKFESLIEG DATA SEQUENCE FKDLIDXIVH INHHKQCDEF YIK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.873 176.870 0.004 0.000 1.165 6 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 6 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 7 S N 0.845 116.551 115.700 0.010 0.000 2.383 7 S HA -0.137 4.338 4.470 0.009 0.000 0.229 7 S C 1.944 176.560 174.600 0.027 0.000 1.030 7 S CA 1.840 60.052 58.200 0.020 0.000 1.002 7 S CB -0.007 63.203 63.200 0.016 0.000 0.829 7 S HN 0.444 nan 8.310 nan 0.000 0.467 8 A N 0.582 123.414 122.820 0.021 0.000 1.933 8 A HA -0.086 4.239 4.320 0.009 0.000 0.218 8 A C 1.953 179.558 177.584 0.035 0.000 1.175 8 A CA 1.845 53.896 52.037 0.024 0.000 0.628 8 A CB -0.527 18.483 19.000 0.016 0.000 0.814 8 A HN 0.585 nan 8.150 nan 0.000 0.444 9 E N 0.105 120.325 120.200 0.033 0.000 2.122 9 E HA -0.053 4.303 4.350 0.009 0.000 0.190 9 E C 1.443 178.098 176.600 0.092 0.000 0.977 9 E CA 0.875 57.303 56.400 0.047 0.000 0.820 9 E CB -0.147 29.561 29.700 0.012 0.000 0.770 9 E HN 0.493 nan 8.360 nan 0.000 0.462 10 D N 1.058 121.502 120.400 0.074 0.000 2.149 10 D HA -0.162 4.483 4.640 0.009 0.000 0.198 10 D C 1.556 177.950 176.300 0.157 0.000 0.990 10 D CA 1.129 55.204 54.000 0.126 0.000 0.839 10 D CB -0.075 40.770 40.800 0.076 0.000 0.948 10 D HN 0.144 nan 8.370 nan 0.000 0.460 11 K N 0.655 121.112 120.400 0.095 0.000 2.002 11 K HA -0.076 4.250 4.320 0.009 0.000 0.209 11 K C 2.112 178.756 176.600 0.073 0.000 1.048 11 K CA 0.947 57.276 56.287 0.070 0.000 0.930 11 K CB -0.010 32.517 32.500 0.045 0.000 0.714 11 K HN 0.040 nan 8.250 nan 0.000 0.438 12 K N -0.109 120.342 120.400 0.085 0.000 2.280 12 K HA -0.128 4.198 4.320 0.009 0.000 0.202 12 K C 1.849 178.518 176.600 0.115 0.000 1.047 12 K CA 0.971 57.305 56.287 0.079 0.000 0.942 12 K CB -0.090 32.455 32.500 0.076 0.000 0.739 12 K HN 0.085 nan 8.250 nan 0.000 0.457 13 F N 0.877 120.828 119.950 0.002 0.000 2.335 13 F HA 0.036 4.568 4.527 0.009 0.000 0.296 13 F C 1.454 177.255 175.800 0.002 0.000 1.091 13 F CA 0.825 58.825 58.000 0.001 0.000 1.399 13 F CB 0.154 39.154 39.000 0.001 0.000 1.067 13 F HN -0.144 nan 8.300 nan 0.000 0.520 14 L N -0.216 120.983 121.223 -0.040 0.000 2.270 14 L HA -0.062 4.283 4.340 0.009 0.000 0.210 14 L C 2.315 179.115 176.870 -0.116 0.000 1.104 14 L CA 0.901 55.669 54.840 -0.120 0.000 0.804 14 L CB -0.716 41.347 42.059 0.007 0.000 0.937 14 L HN 0.147 nan 8.230 nan 0.000 0.450 15 E N 0.474 120.635 120.200 -0.064 0.000 2.196 15 E HA -0.325 4.030 4.350 0.009 0.000 0.222 15 E C 2.101 178.660 176.600 -0.070 0.000 1.072 15 E CA 2.627 58.998 56.400 -0.048 0.000 0.902 15 E CB -0.058 29.627 29.700 -0.025 0.000 0.780 15 E HN 0.260 nan 8.360 nan 0.000 0.467 16 V N 1.030 120.879 119.914 -0.108 0.000 2.295 16 V HA -0.212 3.914 4.120 0.009 0.000 0.246 16 V C 2.414 178.451 176.094 -0.096 0.000 1.049 16 V CA 2.039 64.279 62.300 -0.099 0.000 1.024 16 V CB -0.484 31.267 31.823 -0.119 0.000 0.648 16 V HN 0.277 nan 8.190 nan 0.000 0.447 17 E N 0.061 120.183 120.200 -0.130 0.000 2.047 17 E HA -0.148 4.207 4.350 0.009 0.000 0.191 17 E C 2.427 178.990 176.600 -0.061 0.000 0.987 17 E CA 1.010 57.349 56.400 -0.100 0.000 0.799 17 E CB -0.291 29.335 29.700 -0.124 0.000 0.752 17 E HN 0.531 nan 8.360 nan 0.000 0.449 18 R N 0.605 121.071 120.500 -0.057 0.000 2.094 18 R HA -0.158 4.187 4.340 0.009 0.000 0.239 18 R C 2.403 178.691 176.300 -0.020 0.000 1.137 18 R CA 1.437 57.520 56.100 -0.028 0.000 0.943 18 R CB -0.547 29.741 30.300 -0.021 0.000 0.850 18 R HN 0.122 nan 8.270 nan 0.000 0.433 19 A N 1.598 124.403 122.820 -0.026 0.000 1.869 19 A HA -0.217 4.108 4.320 0.009 0.000 0.218 19 A C 2.275 179.849 177.584 -0.016 0.000 1.203 19 A CA 1.575 53.601 52.037 -0.019 0.000 0.638 19 A CB -0.867 18.120 19.000 -0.022 0.000 0.831 19 A HN 0.209 nan 8.150 nan 0.000 0.450 20 L N -0.756 120.453 121.223 -0.022 0.000 1.971 20 L HA -0.276 4.069 4.340 0.009 0.000 0.215 20 L C 2.751 179.619 176.870 -0.004 0.000 1.072 20 L CA 1.898 56.727 54.840 -0.018 0.000 0.758 20 L CB -0.581 41.461 42.059 -0.029 0.000 0.889 20 L HN 0.297 nan 8.230 nan 0.000 0.433 21 K N -0.115 120.284 120.400 -0.001 0.000 2.009 21 K HA -0.212 4.113 4.320 0.009 0.000 0.210 21 K C 1.856 178.481 176.600 0.042 0.000 1.049 21 K CA 1.211 57.516 56.287 0.030 0.000 0.929 21 K CB -0.721 31.797 32.500 0.029 0.000 0.714 21 K HN 0.237 nan 8.250 nan 0.000 0.440 22 E N 0.714 120.924 120.200 0.017 0.000 2.533 22 E HA -0.043 4.313 4.350 0.009 0.000 0.201 22 E C 0.784 177.377 176.600 -0.012 0.000 1.097 22 E CA 0.213 56.614 56.400 0.002 0.000 0.887 22 E CB 0.086 29.785 29.700 -0.002 0.000 0.855 22 E HN 0.261 nan 8.360 nan 0.000 0.540 23 A N -0.623 122.194 122.820 -0.004 0.000 2.348 23 A HA 0.437 4.762 4.320 0.009 0.000 0.224 23 A C 1.657 179.234 177.584 -0.011 0.000 1.227 23 A CA 0.622 52.652 52.037 -0.011 0.000 0.885 23 A CB 0.428 19.425 19.000 -0.006 0.000 0.933 23 A HN 0.208 nan 8.150 nan 0.000 0.506 24 A N -1.520 121.304 122.820 0.006 0.000 2.312 24 A HA 0.428 4.753 4.320 0.009 0.000 0.215 24 A C 1.447 179.036 177.584 0.008 0.000 1.256 24 A CA 0.493 52.545 52.037 0.025 0.000 0.966 24 A CB -0.098 18.950 19.000 0.080 0.000 1.053 24 A HN 0.419 nan 8.150 nan 0.000 0.510 25 L N 0.116 121.333 121.223 -0.011 0.000 2.307 25 L HA 0.212 4.558 4.340 0.009 0.000 0.211 25 L C 1.602 178.363 176.870 -0.181 0.000 1.099 25 L CA 1.382 56.151 54.840 -0.118 0.000 0.816 25 L CB -0.515 41.517 42.059 -0.044 0.000 0.952 25 L HN 0.452 nan 8.230 nan 0.000 0.455 26 N N -0.268 118.329 118.700 -0.172 0.000 2.135 26 N HA -0.085 4.660 4.740 0.009 0.000 0.186 26 N C -0.919 174.293 175.510 -0.497 0.000 1.027 26 N CA 1.190 54.050 53.050 -0.317 0.000 0.849 26 N CB -0.452 37.883 38.487 -0.253 0.000 1.002 26 N HN 0.254 nan 8.380 nan 0.000 0.425 27 P HA -0.127 nan 4.420 nan 0.000 0.216 27 P C 1.492 178.713 177.300 -0.132 0.000 1.150 27 P CA 0.776 63.772 63.100 -0.174 0.000 0.837 27 P CB 0.043 31.703 31.700 -0.067 0.000 0.786 28 L N -0.747 120.375 121.223 -0.169 0.000 2.109 28 L HA -0.037 4.309 4.340 0.009 0.000 0.207 28 L C 2.292 179.122 176.870 -0.067 0.000 1.086 28 L CA 1.694 56.449 54.840 -0.142 0.000 0.760 28 L CB -0.712 41.177 42.059 -0.282 0.000 0.910 28 L HN -0.235 nan 8.230 nan 0.000 0.437 29 R N -1.433 118.991 120.500 -0.127 0.000 2.081 29 R HA -0.132 4.213 4.340 0.009 0.000 0.235 29 R C 2.214 178.594 176.300 0.133 0.000 1.131 29 R CA 1.889 57.976 56.100 -0.022 0.000 0.960 29 R CB -0.530 29.749 30.300 -0.035 0.000 0.856 29 R HN 0.603 nan 8.270 nan 0.000 0.436 30 H N -0.661 118.424 119.070 0.025 0.000 2.357 30 H HA 0.001 4.562 4.556 0.009 0.000 0.301 30 H C 2.136 177.492 175.328 0.047 0.000 1.082 30 H CA 0.531 56.595 56.048 0.027 0.000 1.342 30 H CB 0.043 29.824 29.762 0.032 0.000 1.389 30 H HN 0.296 nan 8.280 nan 0.000 0.511 31 A N 0.886 123.843 122.820 0.228 0.000 1.858 31 A HA -0.193 4.132 4.320 0.009 0.000 0.216 31 A C 2.417 180.090 177.584 0.149 0.000 1.190 31 A CA 2.052 54.229 52.037 0.233 0.000 0.617 31 A CB -1.055 18.168 19.000 0.370 0.000 0.827 31 A HN 0.330 nan 8.150 nan 0.000 0.443 32 T N -0.368 114.327 114.554 0.235 0.000 2.570 32 T HA -0.220 4.135 4.350 0.009 0.000 0.266 32 T C 1.904 176.643 174.700 0.066 0.000 1.071 32 T CA 1.985 64.199 62.100 0.190 0.000 1.172 32 T CB -0.410 68.573 68.868 0.191 0.000 0.864 32 T HN 0.594 nan 8.240 nan 0.000 0.421 33 E N 1.123 121.363 120.200 0.065 0.000 2.065 33 E HA -0.219 4.137 4.350 0.009 0.000 0.201 33 E C 2.167 178.738 176.600 -0.048 0.000 1.016 33 E CA 2.079 58.489 56.400 0.017 0.000 0.818 33 E CB -0.363 29.358 29.700 0.034 0.000 0.749 33 E HN 0.684 nan 8.360 nan 0.000 0.453 34 E N -0.824 119.344 120.200 -0.053 0.000 2.097 34 E HA -0.235 4.121 4.350 0.009 0.000 0.196 34 E C 1.704 178.171 176.600 -0.223 0.000 1.000 34 E CA 1.459 57.792 56.400 -0.112 0.000 0.804 34 E CB -0.088 29.565 29.700 -0.078 0.000 0.740 34 E HN 0.238 nan 8.360 nan 0.000 0.454 35 L N -0.672 120.315 121.223 -0.394 0.000 2.121 35 L HA 0.043 4.389 4.340 0.009 0.000 0.200 35 L C 1.783 178.301 176.870 -0.586 0.000 1.132 35 L CA 1.271 55.633 54.840 -0.798 0.000 0.782 35 L CB -0.712 40.366 42.059 -1.635 0.000 0.940 35 L HN 0.137 nan 8.230 nan 0.000 0.458 36 F N -0.044 119.881 119.950 -0.041 0.000 2.663 36 F HA 0.266 4.798 4.527 0.009 0.000 0.299 36 F C 1.940 177.780 175.800 0.067 0.000 1.143 36 F CA 0.161 58.285 58.000 0.208 0.000 1.387 36 F CB -1.297 37.773 39.000 0.116 0.000 1.019 36 F HN 0.065 nan 8.300 nan 0.000 0.523 37 G N 0.475 109.281 108.800 0.010 0.000 2.459 37 G HA2 -0.272 3.693 3.960 0.009 0.000 0.217 37 G HA3 -0.272 3.693 3.960 0.009 0.000 0.217 37 G C 1.492 176.315 174.900 -0.129 0.000 1.183 37 G CA 1.109 46.184 45.100 -0.042 0.000 0.776 37 G HN 0.206 nan 8.290 nan 0.000 0.552 38 D N 0.676 120.875 120.400 -0.336 0.000 2.104 38 D HA -0.101 4.544 4.640 0.009 0.000 0.194 38 D C 2.312 178.334 176.300 -0.463 0.000 0.994 38 D CA 0.858 54.560 54.000 -0.497 0.000 0.830 38 D CB -0.481 39.833 40.800 -0.810 0.000 0.959 38 D HN 0.436 nan 8.370 nan 0.000 0.452 39 F N 0.531 120.424 119.950 -0.095 0.000 2.146 39 F HA -0.045 4.488 4.527 0.009 0.000 0.298 39 F C 2.473 178.254 175.800 -0.031 0.000 1.096 39 F CA 0.328 58.268 58.000 -0.100 0.000 1.275 39 F CB -0.558 38.427 39.000 -0.025 0.000 1.008 39 F HN -0.097 nan 8.300 nan 0.000 0.480 40 L N -0.197 121.129 121.223 0.172 0.000 2.191 40 L HA -0.154 4.191 4.340 0.009 0.000 0.212 40 L C 1.341 178.236 176.870 0.042 0.000 1.103 40 L CA 1.094 55.998 54.840 0.107 0.000 0.769 40 L CB -0.631 41.488 42.059 0.100 0.000 0.908 40 L HN 0.062 nan 8.230 nan 0.000 0.438 44 N N 0.429 119.151 118.700 0.038 0.000 2.716 44 N HA -0.207 4.539 4.740 0.009 0.000 0.250 44 N C -0.144 175.380 175.510 0.023 0.000 1.033 44 N CA 1.617 54.691 53.050 0.040 0.000 0.727 44 N CB -1.822 36.690 38.487 0.042 0.000 0.950 44 N HN 0.462 nan 8.380 nan 0.000 0.541 45 I N -4.980 115.605 120.570 0.025 0.000 2.822 45 I HA 0.550 4.726 4.170 0.009 0.000 0.312 45 I C 1.216 177.330 176.117 -0.006 0.000 1.011 45 I CA -0.696 60.611 61.300 0.011 0.000 1.105 45 I CB 2.118 40.145 38.000 0.045 0.000 1.291 45 I HN -0.127 nan 8.210 nan 0.000 0.474 46 T N 0.619 115.147 114.554 -0.043 0.000 2.969 46 T HA 0.270 4.626 4.350 0.009 0.000 0.258 46 T C -0.145 174.540 174.700 -0.024 0.000 0.962 46 T CA 0.229 62.304 62.100 -0.041 0.000 0.903 46 T CB 0.008 68.828 68.868 -0.081 0.000 1.177 46 T HN 0.809 nan 8.240 nan 0.000 0.511 47 E N 0.030 120.218 120.200 -0.021 0.000 2.388 47 E HA 0.547 4.903 4.350 0.009 0.000 0.280 47 E C -1.998 174.671 176.600 0.114 0.000 1.019 47 E CA -0.576 55.854 56.400 0.049 0.000 0.806 47 E CB 1.436 31.186 29.700 0.083 0.000 1.246 47 E HN 0.224 nan 8.360 nan 0.000 0.443 48 I N 2.940 123.582 120.570 0.119 0.000 2.468 48 I HA 0.423 4.598 4.170 0.009 0.000 0.284 48 I C -0.902 175.293 176.117 0.129 0.000 1.038 48 I CA -0.755 60.614 61.300 0.114 0.000 1.083 48 I CB 1.276 39.285 38.000 0.015 0.000 1.223 48 I HN 0.479 nan 8.210 nan 0.000 0.443 49 C N 4.978 124.437 119.300 0.264 0.000 2.454 49 C HA 0.607 5.072 4.460 0.009 0.000 0.336 49 C C -0.631 174.565 174.990 0.344 0.000 1.189 49 C CA -0.658 58.502 59.018 0.237 0.000 1.877 49 C CB 1.629 29.480 27.740 0.184 0.000 2.348 49 C HN 0.622 nan 8.230 nan 0.000 0.508 50 Y N 1.355 121.760 120.300 0.175 0.000 2.354 50 Y HA 0.364 4.919 4.550 0.009 0.000 0.330 50 Y C 0.122 176.128 175.900 0.177 0.000 1.011 50 Y CA -0.709 57.543 58.100 0.252 0.000 1.099 50 Y CB 0.946 39.639 38.460 0.389 0.000 1.179 50 Y HN 0.793 nan 8.280 nan 0.000 0.442 51 N N 3.796 122.245 118.700 -0.418 0.000 2.380 51 N HA 0.226 4.971 4.740 0.009 0.000 0.255 51 N C 0.753 175.976 175.510 -0.477 0.000 1.158 51 N CA 0.165 53.010 53.050 -0.341 0.000 0.878 51 N CB 0.706 39.047 38.487 -0.242 0.000 1.138 51 N HN 1.003 nan 8.380 nan 0.000 0.509 52 G N 1.930 110.176 108.800 -0.924 0.000 2.416 52 G HA2 -0.335 3.631 3.960 0.009 0.000 0.301 52 G HA3 -0.335 3.631 3.960 0.009 0.000 0.301 52 G C 0.328 175.077 174.900 -0.251 0.000 0.985 52 G CA 0.645 45.459 45.100 -0.477 0.000 0.934 52 G HN 0.520 nan 8.290 nan 0.000 0.513 53 N N -0.201 118.288 118.700 -0.351 0.000 2.451 53 N HA 0.223 4.968 4.740 0.009 0.000 0.271 53 N C 1.206 176.729 175.510 0.021 0.000 1.410 53 N CA -0.119 52.881 53.050 -0.084 0.000 0.884 53 N CB 0.049 38.498 38.487 -0.063 0.000 1.332 53 N HN 0.162 nan 8.380 nan 0.000 0.498 54 K N -1.314 119.181 120.400 0.157 0.000 3.349 54 K HA -0.125 4.201 4.320 0.009 0.000 0.310 54 K C -0.922 175.763 176.600 0.142 0.000 1.267 54 K CA 0.551 56.979 56.287 0.235 0.000 0.920 54 K CB -2.298 30.272 32.500 0.116 0.000 1.240 54 K HN 0.164 nan 8.250 nan 0.000 0.453 55 V N 0.948 120.962 119.914 0.167 0.000 2.588 55 V HA 0.407 4.532 4.120 0.009 0.000 0.304 55 V C 0.084 176.234 176.094 0.094 0.000 1.042 55 V CA -0.992 61.319 62.300 0.017 0.000 0.877 55 V CB 2.549 34.331 31.823 -0.070 0.000 0.996 55 V HN -0.065 nan 8.190 nan 0.000 0.425 56 V N 3.713 123.583 119.914 -0.074 0.000 2.350 56 V HA 0.398 4.523 4.120 0.009 0.000 0.276 56 V C -0.912 175.096 176.094 -0.143 0.000 1.028 56 V CA -0.571 61.701 62.300 -0.047 0.000 0.860 56 V CB 1.289 32.824 31.823 -0.481 0.000 0.990 56 V HN 0.879 nan 8.190 nan 0.000 0.453 57 W N 3.979 125.339 121.300 0.100 0.000 2.361 57 W HA 0.644 5.309 4.660 0.009 0.000 0.309 57 W C -0.336 176.395 176.519 0.354 0.000 1.122 57 W CA -0.522 56.950 57.345 0.211 0.000 1.208 57 W CB 1.339 30.819 29.460 0.034 0.000 1.246 57 W HN 0.260 nan 8.180 nan 0.000 0.490 58 V N 5.432 125.702 119.914 0.593 0.000 2.495 58 V HA 0.359 4.484 4.120 0.009 0.000 0.298 58 V C -0.737 175.534 176.094 0.294 0.000 1.031 58 V CA -1.140 61.409 62.300 0.414 0.000 0.871 58 V CB 1.591 33.602 31.823 0.313 0.000 0.988 58 V HN 0.290 nan 8.190 nan 0.000 0.432 59 L N 6.239 127.397 121.223 -0.108 0.000 2.264 59 L HA 0.539 4.885 4.340 0.009 0.000 0.289 59 L C 0.028 176.726 176.870 -0.287 0.000 1.044 59 L CA 0.100 54.556 54.840 -0.640 0.000 0.807 59 L CB 0.835 42.129 42.059 -1.274 0.000 1.192 59 L HN 0.579 nan 8.230 nan 0.000 0.425 60 K N 3.419 123.687 120.400 -0.220 0.000 2.090 60 K HA 0.337 4.663 4.320 0.009 0.000 0.249 60 K C 0.856 177.377 176.600 -0.131 0.000 0.995 60 K CA -0.750 55.475 56.287 -0.104 0.000 0.914 60 K CB 0.665 33.143 32.500 -0.036 0.000 1.057 60 K HN 0.486 nan 8.250 nan 0.000 0.462 61 N N 1.893 120.550 118.700 -0.072 0.000 2.137 61 N HA -0.192 4.553 4.740 0.009 0.000 0.190 61 N C 0.921 176.378 175.510 -0.088 0.000 1.017 61 N CA 1.259 54.268 53.050 -0.069 0.000 0.859 61 N CB -0.320 38.151 38.487 -0.027 0.000 1.002 61 N HN 0.628 nan 8.380 nan 0.000 0.428 62 N N 0.246 118.899 118.700 -0.077 0.000 2.501 62 N HA -0.028 4.717 4.740 0.009 0.000 0.195 62 N C 0.924 176.364 175.510 -0.117 0.000 1.213 62 N CA 0.975 53.977 53.050 -0.079 0.000 0.864 62 N CB -0.302 38.159 38.487 -0.043 0.000 0.999 62 N HN 0.207 nan 8.380 nan 0.000 0.454 63 G N -0.018 108.682 108.800 -0.166 0.000 2.155 63 G HA2 -0.323 3.643 3.960 0.009 0.000 0.257 63 G HA3 -0.323 3.643 3.960 0.009 0.000 0.257 63 G C -0.350 174.416 174.900 -0.224 0.000 0.983 63 G CA 0.366 45.333 45.100 -0.222 0.000 0.676 63 G HN 0.624 nan 8.290 nan 0.000 0.528 64 E N -0.604 119.491 120.200 -0.175 0.000 2.197 64 E HA 0.455 4.811 4.350 0.009 0.000 0.281 64 E C -0.470 176.078 176.600 -0.086 0.000 0.995 64 E CA -1.150 55.203 56.400 -0.078 0.000 0.808 64 E CB 0.634 30.330 29.700 -0.006 0.000 1.093 64 E HN 0.291 nan 8.360 nan 0.000 0.394 65 W N 3.079 124.442 121.300 0.105 0.000 2.338 65 W HA 0.221 4.887 4.660 0.010 0.000 0.307 65 W C 0.176 176.807 176.519 0.186 0.000 1.167 65 W CA -0.408 57.051 57.345 0.189 0.000 1.208 65 W CB 1.163 30.774 29.460 0.252 0.000 1.228 65 W HN 0.382 nan 8.180 nan 0.000 0.499 66 Q N 6.138 126.193 119.800 0.426 0.000 2.341 66 Q HA 0.340 4.686 4.340 0.009 0.000 0.268 66 Q C -2.344 173.616 176.000 -0.066 0.000 1.013 66 Q CA -2.207 53.668 55.803 0.119 0.000 0.798 66 Q CB 2.214 31.007 28.738 0.093 0.000 1.253 66 Q HN 0.100 nan 8.270 nan 0.000 0.457 67 P HA 0.284 nan 4.420 nan 0.000 0.288 67 P C -1.226 175.630 177.300 -0.741 0.000 1.267 67 P CA -0.211 62.292 63.100 -0.996 0.000 0.815 67 P CB 0.774 31.541 31.700 -1.554 0.000 0.989 68 F N 0.729 120.426 119.950 -0.421 0.000 2.547 68 F HA 0.250 4.783 4.527 0.009 0.000 0.316 68 F C 0.525 176.206 175.800 -0.197 0.000 1.121 68 F CA -0.555 57.339 58.000 -0.176 0.000 0.911 68 F CB 1.742 40.775 39.000 0.054 0.000 1.179 68 F HN 0.182 nan 8.300 nan 0.000 0.443 69 D N 2.179 122.582 120.400 0.005 0.000 2.308 69 D HA 0.358 5.004 4.640 0.009 0.000 0.251 69 D C 0.217 176.494 176.300 -0.038 0.000 1.127 69 D CA 0.218 54.193 54.000 -0.042 0.000 0.876 69 D CB 1.712 42.483 40.800 -0.049 0.000 1.176 69 D HN 0.386 nan 8.370 nan 0.000 0.446 70 V N 1.734 121.578 119.914 -0.116 0.000 3.111 70 V HA 0.310 4.435 4.120 0.009 0.000 0.343 70 V C 1.805 177.829 176.094 -0.116 0.000 1.417 70 V CA -0.526 61.650 62.300 -0.208 0.000 1.142 70 V CB 0.029 31.453 31.823 -0.664 0.000 1.114 70 V HN 0.441 nan 8.190 nan 0.000 0.520 71 R N 1.289 121.762 120.500 -0.045 0.000 2.133 71 R HA -0.110 4.235 4.340 0.009 0.000 0.247 71 R C 0.280 176.588 176.300 0.013 0.000 1.151 71 R CA 2.004 58.105 56.100 0.002 0.000 0.971 71 R CB 0.106 30.407 30.300 0.003 0.000 0.866 71 R HN 0.630 nan 8.270 nan 0.000 0.447 72 D N 0.592 120.991 120.400 -0.001 0.000 2.772 72 D HA 0.176 4.822 4.640 0.009 0.000 0.273 72 D C -0.529 175.777 176.300 0.010 0.000 1.233 72 D CA 0.099 54.104 54.000 0.008 0.000 0.984 72 D CB 0.502 41.302 40.800 0.000 0.000 1.000 72 D HN 0.080 nan 8.370 nan 0.000 0.514 73 R N 0.670 121.192 120.500 0.036 0.000 2.584 73 R HA 0.144 4.489 4.340 0.009 0.000 0.276 73 R C 0.750 177.107 176.300 0.095 0.000 1.046 73 R CA -0.712 55.426 56.100 0.062 0.000 0.906 73 R CB 2.414 32.772 30.300 0.097 0.000 1.215 73 R HN -0.082 nan 8.270 nan 0.000 0.449 74 K N 2.179 122.610 120.400 0.053 0.000 2.103 74 K HA 0.032 4.357 4.320 0.009 0.000 0.204 74 K C 1.567 178.172 176.600 0.008 0.000 1.052 74 K CA 1.917 58.221 56.287 0.028 0.000 0.945 74 K CB -0.035 32.463 32.500 -0.003 0.000 0.722 74 K HN 0.664 nan 8.250 nan 0.000 0.443 75 A N -0.360 122.453 122.820 -0.011 0.000 2.186 75 A HA -0.048 4.277 4.320 0.009 0.000 0.219 75 A C 0.527 177.847 177.584 -0.441 0.000 1.159 75 A CA 0.904 52.824 52.037 -0.195 0.000 0.680 75 A CB -0.599 18.260 19.000 -0.235 0.000 0.787 75 A HN 0.318 nan 8.150 nan 0.000 0.467 76 F N 0.335 120.196 119.950 -0.149 0.000 2.798 76 F HA 0.294 4.826 4.527 0.009 0.000 0.333 76 F C 0.285 176.069 175.800 -0.027 0.000 1.324 76 F CA -0.341 57.570 58.000 -0.148 0.000 1.183 76 F CB 0.494 39.384 39.000 -0.183 0.000 1.132 76 F HN -0.092 nan 8.300 nan 0.000 0.521 77 S N 0.718 116.445 115.700 0.045 0.000 2.525 77 S HA 0.373 4.849 4.470 0.009 0.000 0.290 77 S C 1.426 176.066 174.600 0.067 0.000 1.152 77 S CA -0.721 57.519 58.200 0.068 0.000 1.072 77 S CB 1.725 64.947 63.200 0.037 0.000 1.027 77 S HN 0.363 nan 8.310 nan 0.000 0.500 78 L N 1.958 123.237 121.223 0.093 0.000 2.064 78 L HA -0.279 4.067 4.340 0.009 0.000 0.216 78 L C 2.760 179.679 176.870 0.081 0.000 1.077 78 L CA 1.897 56.795 54.840 0.097 0.000 0.766 78 L CB -0.893 41.218 42.059 0.086 0.000 0.890 78 L HN 0.849 nan 8.230 nan 0.000 0.435 79 S N -0.603 115.134 115.700 0.063 0.000 2.338 79 S HA -0.147 4.329 4.470 0.009 0.000 0.218 79 S C 2.105 176.750 174.600 0.074 0.000 1.032 79 S CA 0.409 58.647 58.200 0.064 0.000 0.999 79 S CB -0.363 62.862 63.200 0.041 0.000 0.905 79 S HN 0.274 nan 8.310 nan 0.000 0.439 80 R N 1.341 121.861 120.500 0.035 0.000 2.117 80 R HA 0.145 4.490 4.340 0.009 0.000 0.243 80 R C 1.296 177.620 176.300 0.039 0.000 1.143 80 R CA 0.495 56.604 56.100 0.014 0.000 0.968 80 R CB -1.362 28.900 30.300 -0.064 0.000 0.863 80 R HN 0.477 nan 8.270 nan 0.000 0.444 84 F N 2.237 122.175 119.950 -0.019 0.000 2.186 84 F HA 0.212 4.745 4.527 0.009 0.000 0.299 84 F C 2.187 177.957 175.800 -0.049 0.000 1.090 84 F CA 1.975 59.944 58.000 -0.052 0.000 1.307 84 F CB -0.684 38.325 39.000 0.015 0.000 1.019 84 F HN 0.257 nan 8.300 nan 0.000 0.489 85 A N 1.421 124.079 122.820 -0.268 0.000 1.865 85 A HA -0.205 4.120 4.320 0.009 0.000 0.217 85 A C 2.350 179.751 177.584 -0.305 0.000 1.191 85 A CA 1.973 53.817 52.037 -0.322 0.000 0.623 85 A CB -0.891 18.091 19.000 -0.031 0.000 0.826 85 A HN 0.485 nan 8.150 nan 0.000 0.444 86 R N -1.026 119.354 120.500 -0.199 0.000 2.105 86 R HA -0.174 4.171 4.340 0.009 0.000 0.239 86 R C 2.202 178.371 176.300 -0.219 0.000 1.135 86 R CA 1.507 57.508 56.100 -0.165 0.000 0.967 86 R CB -0.947 29.278 30.300 -0.125 0.000 0.861 86 R HN 0.611 nan 8.270 nan 0.000 0.442 87 C N -0.213 118.886 119.300 -0.335 0.000 2.411 87 C HA -0.145 4.321 4.460 0.009 0.000 0.279 87 C C 2.910 177.762 174.990 -0.229 0.000 1.288 87 C CA 0.270 59.108 59.018 -0.299 0.000 1.764 87 C CB -0.843 26.686 27.740 -0.352 0.000 1.974 87 C HN 0.640 nan 8.230 nan 0.000 0.498 88 C N 0.339 119.432 119.300 -0.345 0.000 2.466 88 C HA 0.041 4.506 4.460 0.009 0.000 0.278 88 C C 3.052 178.008 174.990 -0.057 0.000 1.288 88 C CA 1.012 59.898 59.018 -0.220 0.000 1.722 88 C CB -1.465 26.050 27.740 -0.375 0.000 2.017 88 C HN 0.703 nan 8.230 nan 0.000 0.488 89 A N 1.923 124.686 122.820 -0.095 0.000 1.834 89 A HA -0.200 4.125 4.320 0.009 0.000 0.216 89 A C 2.317 179.889 177.584 -0.021 0.000 1.203 89 A CA 2.944 54.953 52.037 -0.047 0.000 0.621 89 A CB -1.342 17.628 19.000 -0.051 0.000 0.841 89 A HN 0.689 nan 8.150 nan 0.000 0.446 90 S N -0.650 115.034 115.700 -0.026 0.000 2.392 90 S HA -0.294 4.181 4.470 0.009 0.000 0.232 90 S C 1.772 176.392 174.600 0.033 0.000 1.041 90 S CA 1.872 60.066 58.200 -0.009 0.000 1.026 90 S CB -0.954 62.235 63.200 -0.019 0.000 0.845 90 S HN 0.630 nan 8.310 nan 0.000 0.465 91 F N 2.924 122.815 119.950 -0.098 0.000 2.065 91 F HA -0.025 4.507 4.527 0.009 0.000 0.298 91 F C 1.886 177.647 175.800 -0.065 0.000 1.112 91 F CA 1.547 59.496 58.000 -0.084 0.000 1.212 91 F CB -0.333 38.609 39.000 -0.096 0.000 0.975 91 F HN 0.031 nan 8.300 nan 0.000 0.476 92 K N 1.234 121.512 120.400 -0.202 0.000 2.551 92 K HA 0.035 4.360 4.320 0.009 0.000 0.204 92 K C -0.146 176.357 176.600 -0.162 0.000 1.033 92 K CA 0.053 56.164 56.287 -0.294 0.000 1.187 92 K CB -0.505 31.903 32.500 -0.154 0.000 0.900 92 K HN 0.368 nan 8.250 nan 0.000 0.499 93 K N 1.350 121.676 120.400 -0.122 0.000 3.653 93 K HA -0.223 4.103 4.320 0.009 0.000 0.275 93 K C -0.676 175.894 176.600 -0.051 0.000 0.962 93 K CA 0.966 57.207 56.287 -0.076 0.000 0.773 93 K CB -0.716 31.734 32.500 -0.084 0.000 1.463 93 K HN 0.223 nan 8.250 nan 0.000 0.450 94 K N -0.515 119.862 120.400 -0.038 0.000 2.469 94 K HA 0.486 4.811 4.320 0.009 0.000 0.268 94 K C -0.437 176.151 176.600 -0.019 0.000 1.027 94 K CA -0.922 55.350 56.287 -0.025 0.000 0.893 94 K CB 2.082 34.569 32.500 -0.021 0.000 1.460 94 K HN 0.076 nan 8.250 nan 0.000 0.449 95 T N 0.336 114.884 114.554 -0.010 0.000 2.887 95 T HA 0.656 5.011 4.350 0.009 0.000 0.288 95 T C -1.447 173.255 174.700 0.003 0.000 1.021 95 T CA -0.760 61.338 62.100 -0.003 0.000 1.000 95 T CB 0.807 69.679 68.868 0.006 0.000 1.034 95 T HN 0.534 nan 8.240 nan 0.000 0.467 96 I N 5.091 125.664 120.570 0.005 0.000 2.512 96 I HA 0.529 4.704 4.170 0.009 0.000 0.287 96 I C -1.388 174.750 176.117 0.036 0.000 1.069 96 I CA -0.434 60.874 61.300 0.013 0.000 1.056 96 I CB 1.189 39.184 38.000 -0.007 0.000 1.229 96 I HN 0.856 nan 8.210 nan 0.000 0.429 97 D N 3.703 124.137 120.400 0.057 0.000 2.812 97 D HA 0.210 4.855 4.640 0.009 0.000 0.318 97 D C -0.878 175.448 176.300 0.044 0.000 1.234 97 D CA -0.674 53.382 54.000 0.094 0.000 0.989 97 D CB 1.005 41.918 40.800 0.188 0.000 1.442 97 D HN 0.498 nan 8.370 nan 0.000 0.537 98 N N -1.353 117.333 118.700 -0.023 0.000 2.295 98 N HA 0.195 4.940 4.740 0.009 0.000 0.221 98 N C -0.481 174.670 175.510 -0.598 0.000 1.129 98 N CA 0.060 52.930 53.050 -0.300 0.000 0.836 98 N CB 0.221 38.469 38.487 -0.399 0.000 1.040 98 N HN 0.272 nan 8.380 nan 0.000 0.494 99 Y N -0.205 120.101 120.300 0.010 0.000 3.034 99 Y HA 0.292 4.847 4.550 0.009 0.000 0.139 99 Y C 1.740 177.644 175.900 0.006 0.000 0.876 99 Y CA -0.463 57.641 58.100 0.007 0.000 1.866 99 Y CB 0.077 38.541 38.460 0.007 0.000 1.273 99 Y HN -0.141 nan 8.280 nan 0.000 0.317 100 E N 0.667 120.993 120.200 0.209 0.000 2.216 100 E HA 0.019 4.375 4.350 0.009 0.000 0.192 100 E C -0.353 176.287 176.600 0.067 0.000 0.988 100 E CA 0.748 57.210 56.400 0.103 0.000 0.834 100 E CB -0.172 29.575 29.700 0.077 0.000 0.772 100 E HN 0.434 nan 8.360 nan 0.000 0.479 101 N N 1.646 120.389 118.700 0.072 0.000 2.990 101 N HA 0.119 4.864 4.740 0.009 0.000 0.288 101 N C -2.071 173.458 175.510 0.032 0.000 1.624 101 N CA -0.948 52.127 53.050 0.043 0.000 0.961 101 N CB 1.488 39.998 38.487 0.039 0.000 1.259 101 N HN 0.083 nan 8.380 nan 0.000 0.489 102 P HA 0.066 nan 4.420 nan 0.000 0.222 102 P C 0.624 177.929 177.300 0.008 0.000 1.157 102 P CA 0.486 63.588 63.100 0.002 0.000 0.816 102 P CB 1.160 32.850 31.700 -0.017 0.000 0.813 103 I N 0.571 121.148 120.570 0.010 0.000 2.499 103 I HA 0.281 4.456 4.170 0.009 0.000 0.296 103 I C 0.130 176.255 176.117 0.013 0.000 0.992 103 I CA -0.881 60.426 61.300 0.012 0.000 1.297 103 I CB 1.292 39.297 38.000 0.010 0.000 1.410 103 I HN -0.143 nan 8.210 nan 0.000 0.507 104 L N 4.541 125.773 121.223 0.015 0.000 2.424 104 L HA 0.602 4.948 4.340 0.009 0.000 0.258 104 L C -1.234 175.644 176.870 0.014 0.000 0.995 104 L CA 0.053 54.899 54.840 0.010 0.000 0.821 104 L CB 2.403 44.462 42.059 -0.000 0.000 1.383 104 L HN 0.494 nan 8.230 nan 0.000 0.410 105 S N 1.922 117.629 115.700 0.012 0.000 2.677 105 S HA 0.861 5.337 4.470 0.009 0.000 0.283 105 S C -0.953 173.657 174.600 0.017 0.000 1.159 105 S CA -0.381 57.830 58.200 0.019 0.000 1.001 105 S CB 1.628 64.842 63.200 0.024 0.000 1.032 105 S HN 0.874 nan 8.310 nan 0.000 0.487 106 S N 2.617 118.332 115.700 0.025 0.000 3.211 106 S HA 0.672 5.147 4.470 0.009 0.000 0.320 106 S C -1.738 172.905 174.600 0.071 0.000 1.225 106 S CA -0.639 57.586 58.200 0.041 0.000 1.044 106 S CB 0.727 63.950 63.200 0.039 0.000 1.410 106 S HN 0.726 nan 8.310 nan 0.000 0.640 107 N N -0.459 118.327 118.700 0.144 0.000 2.647 107 N HA 0.627 5.372 4.740 0.009 0.000 0.266 107 N C -1.540 174.048 175.510 0.130 0.000 1.373 107 N CA -0.738 52.405 53.050 0.154 0.000 0.807 107 N CB 1.000 39.604 38.487 0.194 0.000 1.513 107 N HN 0.426 nan 8.380 nan 0.000 0.505 108 L N 0.531 121.778 121.223 0.041 0.000 2.416 108 L HA 0.523 4.869 4.340 0.009 0.000 0.263 108 L C 1.501 178.237 176.870 -0.224 0.000 1.065 108 L CA -0.656 54.139 54.840 -0.074 0.000 0.798 108 L CB 0.717 42.781 42.059 0.009 0.000 1.267 108 L HN 0.789 nan 8.230 nan 0.000 0.467 109 A N 0.591 123.213 122.820 -0.329 0.000 1.971 109 A HA -0.219 4.107 4.320 0.009 0.000 0.222 109 A C 1.615 179.113 177.584 -0.143 0.000 1.182 109 A CA 2.101 53.926 52.037 -0.354 0.000 0.649 109 A CB -0.545 18.322 19.000 -0.222 0.000 0.818 109 A HN 0.851 nan 8.150 nan 0.000 0.458 110 N N -1.874 116.783 118.700 -0.072 0.000 2.280 110 N HA 0.203 4.948 4.740 0.009 0.000 0.192 110 N C 1.117 176.617 175.510 -0.018 0.000 1.109 110 N CA 1.131 54.162 53.050 -0.032 0.000 0.855 110 N CB 0.821 39.297 38.487 -0.020 0.000 0.974 110 N HN 0.691 nan 8.380 nan 0.000 0.482 111 G N 0.834 109.636 108.800 0.004 0.000 2.229 111 G HA2 -0.204 3.761 3.960 0.009 0.000 0.189 111 G HA3 -0.204 3.761 3.960 0.009 0.000 0.189 111 G C -0.238 174.671 174.900 0.015 0.000 1.000 111 G CA -0.358 44.747 45.100 0.007 0.000 0.663 111 G HN 0.359 nan 8.290 nan 0.000 0.493 112 E N 1.943 122.155 120.200 0.019 0.000 2.384 112 E HA 0.326 4.682 4.350 0.009 0.000 0.266 112 E C 0.261 176.881 176.600 0.033 0.000 1.012 112 E CA -0.290 56.124 56.400 0.023 0.000 0.901 112 E CB 0.956 30.669 29.700 0.021 0.000 0.967 112 E HN 0.517 nan 8.360 nan 0.000 0.435 113 R N 1.231 121.750 120.500 0.032 0.000 2.537 113 R HA 0.286 4.631 4.340 0.009 0.000 0.280 113 R C -0.346 175.974 176.300 0.034 0.000 1.058 113 R CA -0.182 55.939 56.100 0.036 0.000 1.057 113 R CB 0.638 30.959 30.300 0.036 0.000 0.973 113 R HN 0.329 nan 8.270 nan 0.000 0.438 114 V N 2.665 122.602 119.914 0.038 0.000 2.588 114 V HA 0.176 4.302 4.120 0.009 0.000 0.304 114 V C -0.715 175.401 176.094 0.037 0.000 1.042 114 V CA -0.808 61.514 62.300 0.037 0.000 0.877 114 V CB 1.840 33.693 31.823 0.050 0.000 0.996 114 V HN 0.592 nan 8.190 nan 0.000 0.425 115 Q N 4.044 123.869 119.800 0.041 0.000 2.357 115 Q HA 0.645 4.990 4.340 0.009 0.000 0.266 115 Q C -1.302 174.732 176.000 0.058 0.000 1.021 115 Q CA 0.013 55.841 55.803 0.042 0.000 0.784 115 Q CB 1.385 30.146 28.738 0.039 0.000 1.243 115 Q HN 0.728 nan 8.270 nan 0.000 0.465 116 I N 3.783 124.386 120.570 0.054 0.000 2.404 116 I HA 0.549 4.725 4.170 0.009 0.000 0.293 116 I C -0.777 175.374 176.117 0.056 0.000 0.992 116 I CA -1.151 60.194 61.300 0.076 0.000 1.149 116 I CB 1.903 39.944 38.000 0.069 0.000 1.315 116 I HN 0.264 nan 8.210 nan 0.000 0.446 117 V N 7.054 127.007 119.914 0.065 0.000 2.656 117 V HA 0.554 4.680 4.120 0.009 0.000 0.307 117 V C -0.116 176.004 176.094 0.044 0.000 1.051 117 V CA -0.517 61.807 62.300 0.040 0.000 0.893 117 V CB 2.104 33.941 31.823 0.024 0.000 0.999 117 V HN 0.522 nan 8.190 nan 0.000 0.426 118 L N 1.503 122.740 121.223 0.023 0.000 2.257 118 L HA 0.629 4.975 4.340 0.009 0.000 0.257 118 L C 0.382 177.244 176.870 -0.013 0.000 1.033 118 L CA -0.715 54.135 54.840 0.016 0.000 0.835 118 L CB 2.111 44.178 42.059 0.013 0.000 1.398 118 L HN 0.628 nan 8.230 nan 0.000 0.429 119 S N 0.923 116.608 115.700 -0.025 0.000 2.585 119 S HA 0.210 4.686 4.470 0.009 0.000 0.273 119 S C -1.616 172.929 174.600 -0.091 0.000 1.339 119 S CA -1.070 57.100 58.200 -0.049 0.000 1.028 119 S CB 0.779 63.950 63.200 -0.048 0.000 0.906 119 S HN 0.473 nan 8.310 nan 0.000 0.528 120 P HA 0.030 nan 4.420 nan 0.000 0.242 120 P C 1.113 178.387 177.300 -0.042 0.000 1.197 120 P CA 0.374 63.434 63.100 -0.066 0.000 0.765 120 P CB 0.004 31.661 31.700 -0.071 0.000 0.936 121 V N 0.292 120.185 119.914 -0.036 0.000 2.548 121 V HA -0.073 4.052 4.120 0.009 0.000 0.249 121 V C 1.749 177.829 176.094 -0.023 0.000 1.055 121 V CA 1.952 64.237 62.300 -0.024 0.000 1.065 121 V CB -1.506 30.307 31.823 -0.017 0.000 0.681 121 V HN 0.330 nan 8.190 nan 0.000 0.462 122 T N -2.832 111.710 114.554 -0.021 0.000 2.849 122 T HA 0.306 4.661 4.350 0.009 0.000 0.284 122 T C 1.170 175.854 174.700 -0.026 0.000 1.004 122 T CA 0.228 62.315 62.100 -0.022 0.000 1.021 122 T CB 1.811 70.672 68.868 -0.010 0.000 1.013 122 T HN -0.092 nan 8.240 nan 0.000 0.527 123 V N 1.521 121.417 119.914 -0.030 0.000 2.370 123 V HA -0.128 3.997 4.120 0.009 0.000 0.252 123 V C 0.823 176.904 176.094 -0.022 0.000 1.068 123 V CA 2.702 64.985 62.300 -0.029 0.000 1.061 123 V CB -1.341 30.462 31.823 -0.035 0.000 0.656 123 V HN 1.168 nan 8.190 nan 0.000 0.455 124 N N -1.577 117.113 118.700 -0.018 0.000 3.204 124 N HA 0.237 4.982 4.740 0.009 0.000 0.285 124 N C -0.191 175.315 175.510 -0.007 0.000 1.536 124 N CA -0.050 52.993 53.050 -0.012 0.000 0.832 124 N CB 0.362 38.845 38.487 -0.006 0.000 1.645 124 N HN 0.038 nan 8.380 nan 0.000 0.586 125 D N -1.526 118.873 120.400 -0.003 0.000 2.336 125 D HA -0.013 4.632 4.640 0.009 0.000 0.229 125 D C -0.085 176.229 176.300 0.024 0.000 1.061 125 D CA 0.650 54.651 54.000 0.002 0.000 0.875 125 D CB -0.141 40.657 40.800 -0.003 0.000 0.904 125 D HN 0.726 nan 8.370 nan 0.000 0.525 126 E N -0.775 119.443 120.200 0.030 0.000 2.562 126 E HA 0.095 4.451 4.350 0.009 0.000 0.214 126 E C -0.258 176.382 176.600 0.066 0.000 0.979 126 E CA -0.044 56.388 56.400 0.053 0.000 1.002 126 E CB 0.776 30.506 29.700 0.049 0.000 1.048 126 E HN 0.041 nan 8.360 nan 0.000 0.488 127 T N 1.934 116.514 114.554 0.042 0.000 2.743 127 T HA 0.440 4.795 4.350 0.009 0.000 0.292 127 T C -0.126 174.611 174.700 0.062 0.000 0.972 127 T CA -0.190 61.929 62.100 0.032 0.000 0.967 127 T CB 0.854 69.716 68.868 -0.009 0.000 0.926 127 T HN 0.021 nan 8.240 nan 0.000 0.459 128 I N 2.959 123.602 120.570 0.121 0.000 2.437 128 I HA 0.261 4.437 4.170 0.009 0.000 0.279 128 I C 0.297 176.543 176.117 0.216 0.000 1.028 128 I CA -0.572 60.836 61.300 0.180 0.000 1.142 128 I CB 1.510 39.660 38.000 0.250 0.000 1.266 128 I HN 0.495 nan 8.210 nan 0.000 0.461 129 S N 7.734 123.513 115.700 0.132 0.000 2.465 129 S HA 0.614 5.089 4.470 0.009 0.000 0.279 129 S C -0.497 174.207 174.600 0.174 0.000 1.201 129 S CA -0.289 57.981 58.200 0.116 0.000 1.053 129 S CB 0.177 63.397 63.200 0.033 0.000 0.953 129 S HN 0.437 nan 8.310 nan 0.000 0.488 130 I N 3.732 124.447 120.570 0.242 0.000 2.569 130 I HA 0.393 4.568 4.170 0.009 0.000 0.296 130 I C -0.342 175.845 176.117 0.117 0.000 1.028 130 I CA -0.568 60.852 61.300 0.199 0.000 1.082 130 I CB 2.425 40.576 38.000 0.251 0.000 1.264 130 I HN 0.475 nan 8.210 nan 0.000 0.429 131 S N 6.159 121.894 115.700 0.057 0.000 2.746 131 S HA 0.557 5.032 4.470 0.009 0.000 0.273 131 S C -0.552 174.055 174.600 0.012 0.000 1.172 131 S CA -0.375 57.854 58.200 0.048 0.000 1.116 131 S CB 0.800 64.037 63.200 0.061 0.000 1.057 131 S HN 0.326 nan 8.310 nan 0.000 0.483 132 I N 3.039 123.591 120.570 -0.030 0.000 2.359 132 I HA 0.473 4.649 4.170 0.009 0.000 0.294 132 I C 0.296 176.421 176.117 0.013 0.000 0.987 132 I CA -0.582 60.693 61.300 -0.042 0.000 1.225 132 I CB 1.248 39.161 38.000 -0.146 0.000 1.366 132 I HN 0.395 nan 8.210 nan 0.000 0.466 133 R N 7.350 127.864 120.500 0.024 0.000 2.265 133 R HA 0.458 4.803 4.340 0.009 0.000 0.328 133 R C -1.054 175.265 176.300 0.030 0.000 0.969 133 R CA -0.572 55.550 56.100 0.036 0.000 0.832 133 R CB 0.642 30.969 30.300 0.045 0.000 1.139 133 R HN 0.476 nan 8.270 nan 0.000 0.457 134 I N 7.688 128.276 120.570 0.029 0.000 2.379 134 I HA 0.188 4.364 4.170 0.009 0.000 0.290 134 I C -1.508 174.628 176.117 0.031 0.000 1.063 134 I CA -2.270 59.048 61.300 0.029 0.000 1.351 134 I CB 0.481 38.498 38.000 0.029 0.000 1.410 134 I HN 0.622 nan 8.210 nan 0.000 0.505 135 P HA 0.002 nan 4.420 nan 0.000 0.282 135 P C -0.011 177.313 177.300 0.039 0.000 1.286 135 P CA -0.452 62.670 63.100 0.037 0.000 0.777 135 P CB 0.634 32.353 31.700 0.032 0.000 1.184 136 S N -0.399 115.328 115.700 0.045 0.000 2.498 136 S HA 0.085 4.560 4.470 0.009 0.000 0.314 136 S C 0.852 175.470 174.600 0.030 0.000 1.141 136 S CA -0.651 57.582 58.200 0.055 0.000 1.087 136 S CB -1.103 62.137 63.200 0.067 0.000 1.178 136 S HN 0.363 nan 8.310 nan 0.000 0.533 137 K N 2.483 122.894 120.400 0.019 0.000 2.675 137 K HA 0.294 4.619 4.320 0.009 0.000 0.213 137 K C -0.419 176.144 176.600 -0.061 0.000 1.074 137 K CA -0.570 55.709 56.287 -0.014 0.000 1.172 137 K CB 0.209 32.703 32.500 -0.010 0.000 0.927 137 K HN 0.395 nan 8.250 nan 0.000 0.471 138 T N 0.175 114.679 114.554 -0.083 0.000 2.853 138 T HA 0.295 4.650 4.350 0.009 0.000 0.311 138 T C -1.176 173.376 174.700 -0.247 0.000 1.307 138 T CA -0.727 61.227 62.100 -0.244 0.000 1.019 138 T CB 2.106 70.722 68.868 -0.421 0.000 1.264 138 T HN 0.081 nan 8.240 nan 0.000 0.497 139 T N 2.413 116.739 114.554 -0.379 0.000 2.906 139 T HA 0.523 4.878 4.350 0.009 0.000 0.302 139 T C -1.360 173.168 174.700 -0.286 0.000 1.002 139 T CA -0.598 61.380 62.100 -0.204 0.000 0.988 139 T CB 0.109 68.896 68.868 -0.135 0.000 0.972 139 T HN 0.423 nan 8.240 nan 0.000 0.447 140 Y N 3.445 123.738 120.300 -0.012 0.000 2.342 140 Y HA 0.479 5.034 4.550 0.008 0.000 0.334 140 Y C -1.945 174.061 175.900 0.176 0.000 1.067 140 Y CA -2.926 55.123 58.100 -0.085 0.000 1.128 140 Y CB 0.529 38.781 38.460 -0.347 0.000 1.200 140 Y HN 0.374 nan 8.280 nan 0.000 0.464 141 P HA -0.070 nan 4.420 nan 0.000 0.271 141 P C 0.632 178.212 177.300 0.467 0.000 1.233 141 P CA 0.166 63.451 63.100 0.308 0.000 0.789 141 P CB 1.072 32.915 31.700 0.238 0.000 0.951 142 H N 1.764 120.996 119.070 0.270 0.000 2.319 142 H HA -0.139 4.421 4.556 0.007 0.000 0.299 142 H C 1.783 177.374 175.328 0.439 0.000 1.092 142 H CA 2.838 59.081 56.048 0.325 0.000 1.302 142 H CB -0.420 29.569 29.762 0.378 0.000 1.373 142 H HN 0.470 nan 8.280 nan 0.000 0.497 143 S N 0.439 116.396 115.700 0.430 0.000 2.400 143 S HA -0.264 4.212 4.470 0.009 0.000 0.234 143 S C 2.164 176.914 174.600 0.250 0.000 1.049 143 S CA 1.653 60.043 58.200 0.316 0.000 1.039 143 S CB -1.444 61.921 63.200 0.275 0.000 0.856 143 S HN 0.498 nan 8.310 nan 0.000 0.465 144 F N 1.696 121.758 119.950 0.186 0.000 2.161 144 F HA 0.011 4.543 4.527 0.008 0.000 0.300 144 F C 1.758 177.569 175.800 0.018 0.000 1.089 144 F CA 1.042 59.108 58.000 0.111 0.000 1.282 144 F CB -0.450 38.642 39.000 0.154 0.000 1.010 144 F HN 0.148 nan 8.300 nan 0.000 0.485 145 F N 0.988 120.912 119.950 -0.043 0.000 2.146 145 F HA -0.118 4.413 4.527 0.007 0.000 0.298 145 F C 2.395 178.116 175.800 -0.130 0.000 1.096 145 F CA 1.762 59.639 58.000 -0.205 0.000 1.275 145 F CB -0.866 37.901 39.000 -0.388 0.000 1.008 145 F HN 0.001 nan 8.300 nan 0.000 0.480 146 E N -0.041 120.230 120.200 0.119 0.000 2.077 146 E HA -0.218 4.137 4.350 0.009 0.000 0.193 146 E C 2.064 178.702 176.600 0.064 0.000 0.989 146 E CA 1.437 57.951 56.400 0.191 0.000 0.800 146 E CB -0.252 29.565 29.700 0.195 0.000 0.746 146 E HN 0.498 nan 8.360 nan 0.000 0.452 147 E N 0.689 120.868 120.200 -0.035 0.000 2.058 147 E HA -0.181 4.175 4.350 0.009 0.000 0.194 147 E C 1.903 178.395 176.600 -0.179 0.000 0.997 147 E CA 0.839 57.176 56.400 -0.105 0.000 0.801 147 E CB 0.058 29.663 29.700 -0.158 0.000 0.746 147 E HN 0.180 nan 8.360 nan 0.000 0.450 148 Q N -0.321 119.281 119.800 -0.330 0.000 2.515 148 Q HA 0.012 4.358 4.340 0.009 0.000 0.214 148 Q C 0.484 176.400 176.000 -0.140 0.000 0.971 148 Q CA 0.767 56.377 55.803 -0.321 0.000 0.952 148 Q CB 0.449 28.863 28.738 -0.541 0.000 0.999 148 Q HN 0.383 nan 8.270 nan 0.000 0.524 149 G N 1.636 110.405 108.800 -0.052 0.000 2.370 149 G HA2 -0.293 3.673 3.960 0.009 0.000 0.295 149 G HA3 -0.293 3.673 3.960 0.009 0.000 0.295 149 G C 0.055 174.975 174.900 0.033 0.000 1.045 149 G CA 0.273 45.383 45.100 0.016 0.000 1.199 149 G HN 0.464 nan 8.290 nan 0.000 0.513 150 F N 0.110 119.994 119.950 -0.109 0.000 2.335 150 F HA 0.257 4.788 4.527 0.008 0.000 0.296 150 F C 1.858 177.456 175.800 -0.336 0.000 1.091 150 F CA 1.031 58.876 58.000 -0.258 0.000 1.399 150 F CB 0.265 39.061 39.000 -0.340 0.000 1.067 150 F HN 0.335 nan 8.300 nan 0.000 0.520 151 Y N -0.482 119.866 120.300 0.079 0.000 2.658 151 Y HA 0.222 4.778 4.550 0.009 0.000 0.276 151 Y C 1.281 177.145 175.900 -0.060 0.000 1.167 151 Y CA -0.429 57.649 58.100 -0.036 0.000 1.230 151 Y CB -0.926 37.544 38.460 0.018 0.000 1.144 151 Y HN -0.032 nan 8.280 nan 0.000 0.529 152 N N 0.264 118.989 118.700 0.043 0.000 2.331 152 N HA -0.040 4.706 4.740 0.009 0.000 0.180 152 N C 1.398 176.897 175.510 -0.019 0.000 1.019 152 N CA 1.023 54.080 53.050 0.012 0.000 0.881 152 N CB -0.065 38.417 38.487 -0.008 0.000 0.972 152 N HN 0.400 nan 8.380 nan 0.000 0.435 153 L N 0.048 121.240 121.223 -0.052 0.000 2.492 153 L HA 0.127 4.472 4.340 0.009 0.000 0.223 153 L C 0.280 177.135 176.870 -0.024 0.000 1.132 153 L CA 0.124 54.932 54.840 -0.052 0.000 0.850 153 L CB -0.207 41.802 42.059 -0.084 0.000 0.966 153 L HN 0.030 nan 8.230 nan 0.000 0.454 154 L N 0.335 121.554 121.223 -0.005 0.000 2.395 154 L HA 0.086 4.432 4.340 0.009 0.000 0.269 154 L C 0.958 177.833 176.870 0.009 0.000 1.133 154 L CA -0.397 54.453 54.840 0.017 0.000 0.812 154 L CB 0.809 42.890 42.059 0.036 0.000 1.125 154 L HN 0.087 nan 8.230 nan 0.000 0.452 155 D N -0.774 119.634 120.400 0.013 0.000 2.301 155 D HA -0.120 4.525 4.640 0.009 0.000 0.206 155 D C 0.642 176.940 176.300 -0.003 0.000 0.979 155 D CA 0.295 54.298 54.000 0.005 0.000 0.874 155 D CB -0.209 40.597 40.800 0.011 0.000 0.968 155 D HN 0.621 nan 8.370 nan 0.000 0.510 156 N N 0.398 119.096 118.700 -0.002 0.000 2.994 156 N HA 0.096 4.842 4.740 0.009 0.000 0.306 156 N C 0.911 176.373 175.510 -0.081 0.000 1.348 156 N CA -0.425 52.610 53.050 -0.025 0.000 1.109 156 N CB 0.734 39.226 38.487 0.008 0.000 1.415 156 N HN -0.001 nan 8.380 nan 0.000 0.529 157 K N 1.606 121.969 120.400 -0.062 0.000 2.020 157 K HA -0.204 4.122 4.320 0.009 0.000 0.212 157 K C 1.429 177.934 176.600 -0.159 0.000 1.050 157 K CA 1.657 57.895 56.287 -0.081 0.000 0.929 157 K CB 0.137 32.619 32.500 -0.030 0.000 0.714 157 K HN 0.387 nan 8.250 nan 0.000 0.443 158 E N 0.028 120.155 120.200 -0.122 0.000 2.107 158 E HA -0.209 4.146 4.350 0.009 0.000 0.191 158 E C 2.175 178.671 176.600 -0.174 0.000 0.982 158 E CA 0.721 57.036 56.400 -0.140 0.000 0.809 158 E CB -0.018 29.630 29.700 -0.087 0.000 0.756 158 E HN 0.405 nan 8.360 nan 0.000 0.459 159 Q N 0.886 120.601 119.800 -0.142 0.000 2.135 159 Q HA -0.194 4.151 4.340 0.009 0.000 0.204 159 Q C 2.069 177.940 176.000 -0.214 0.000 0.981 159 Q CA 1.486 57.215 55.803 -0.123 0.000 0.856 159 Q CB -0.056 28.646 28.738 -0.060 0.000 0.902 159 Q HN 0.232 nan 8.270 nan 0.000 0.425 160 A N 0.790 123.372 122.820 -0.397 0.000 1.854 160 A HA -0.099 4.227 4.320 0.009 0.000 0.214 160 A C 1.974 179.080 177.584 -0.797 0.000 1.192 160 A CA 1.099 52.595 52.037 -0.902 0.000 0.611 160 A CB -0.599 17.784 19.000 -1.028 0.000 0.832 160 A HN 0.445 nan 8.150 nan 0.000 0.442 161 I N -0.034 120.091 120.570 -0.740 0.000 2.335 161 I HA -0.208 3.967 4.170 0.009 0.000 0.251 161 I C 2.369 178.235 176.117 -0.419 0.000 1.129 161 I CA 1.368 62.237 61.300 -0.719 0.000 1.402 161 I CB -0.120 37.557 38.000 -0.537 0.000 1.069 161 I HN 0.212 nan 8.210 nan 0.000 0.424 162 S N 0.182 115.697 115.700 -0.308 0.000 2.439 162 S HA 0.109 4.585 4.470 0.009 0.000 0.224 162 S C 2.212 176.713 174.600 -0.165 0.000 1.029 162 S CA 0.768 58.833 58.200 -0.226 0.000 0.946 162 S CB 0.043 63.150 63.200 -0.154 0.000 0.797 162 S HN 0.485 nan 8.310 nan 0.000 0.504 163 A N 1.798 124.559 122.820 -0.098 0.000 1.858 163 A HA -0.095 4.231 4.320 0.009 0.000 0.216 163 A C 2.061 179.696 177.584 0.086 0.000 1.190 163 A CA 1.480 53.554 52.037 0.061 0.000 0.617 163 A CB -0.831 18.341 19.000 0.287 0.000 0.827 163 A HN 0.424 nan 8.150 nan 0.000 0.443 164 I N -0.105 120.552 120.570 0.146 0.000 2.118 164 I HA -0.276 3.900 4.170 0.009 0.000 0.241 164 I C 2.260 178.287 176.117 -0.151 0.000 1.070 164 I CA 2.097 63.483 61.300 0.145 0.000 1.327 164 I CB -0.383 37.781 38.000 0.273 0.000 1.034 164 I HN 0.313 nan 8.210 nan 0.000 0.405 165 K N 0.179 120.307 120.400 -0.455 0.000 1.991 165 K HA -0.227 4.099 4.320 0.009 0.000 0.212 165 K C 1.837 178.239 176.600 -0.329 0.000 1.049 165 K CA 2.416 58.226 56.287 -0.795 0.000 0.932 165 K CB -0.448 31.491 32.500 -0.934 0.000 0.717 165 K HN 0.423 nan 8.250 nan 0.000 0.441 166 D N -0.373 119.909 120.400 -0.197 0.000 2.097 166 D HA -0.099 4.546 4.640 0.009 0.000 0.197 166 D C 1.923 178.208 176.300 -0.025 0.000 0.984 166 D CA 1.403 55.354 54.000 -0.083 0.000 0.826 166 D CB -0.398 40.364 40.800 -0.063 0.000 0.973 166 D HN 0.337 nan 8.370 nan 0.000 0.460 167 G N 0.933 109.729 108.800 -0.007 0.000 2.553 167 G HA2 -0.302 3.664 3.960 0.009 0.000 0.218 167 G HA3 -0.302 3.664 3.960 0.009 0.000 0.218 167 G C 1.642 176.569 174.900 0.044 0.000 1.195 167 G CA 0.630 45.748 45.100 0.030 0.000 0.779 167 G HN 0.247 nan 8.290 nan 0.000 0.577 168 I N 1.482 122.085 120.570 0.055 0.000 2.335 168 I HA -0.221 3.954 4.170 0.009 0.000 0.251 168 I C 3.202 179.376 176.117 0.095 0.000 1.129 168 I CA 0.923 62.275 61.300 0.086 0.000 1.402 168 I CB -0.112 37.960 38.000 0.121 0.000 1.069 168 I HN 0.275 nan 8.210 nan 0.000 0.424 169 A N 0.483 123.354 122.820 0.086 0.000 2.067 169 A HA -0.118 4.207 4.320 0.009 0.000 0.219 169 A C 1.944 179.567 177.584 0.066 0.000 1.158 169 A CA 1.144 53.236 52.037 0.092 0.000 0.661 169 A CB -0.359 18.686 19.000 0.074 0.000 0.801 169 A HN 0.379 nan 8.150 nan 0.000 0.452 170 I N -1.413 119.187 120.570 0.050 0.000 3.860 170 I HA 0.173 4.349 4.170 0.009 0.000 0.319 170 I C 1.413 177.557 176.117 0.044 0.000 1.279 170 I CA 1.015 62.338 61.300 0.039 0.000 1.220 170 I CB -1.418 36.598 38.000 0.026 0.000 1.027 170 I HN 0.456 nan 8.210 nan 0.000 0.428 171 G N 2.477 111.311 108.800 0.057 0.000 2.325 171 G HA2 -0.226 3.739 3.960 0.009 0.000 0.248 171 G HA3 -0.226 3.739 3.960 0.009 0.000 0.248 171 G C 0.154 175.091 174.900 0.063 0.000 1.108 171 G CA -0.290 44.847 45.100 0.063 0.000 0.881 171 G HN 0.330 nan 8.290 nan 0.000 0.494 172 K N -0.107 120.331 120.400 0.064 0.000 2.107 172 K HA 0.270 4.595 4.320 0.009 0.000 0.251 172 K C 0.306 176.959 176.600 0.089 0.000 1.012 172 K CA -0.745 55.581 56.287 0.065 0.000 0.920 172 K CB 0.557 33.090 32.500 0.054 0.000 1.033 172 K HN 0.227 nan 8.250 nan 0.000 0.478 173 N N 1.470 120.232 118.700 0.102 0.000 2.422 173 N HA 0.123 4.868 4.740 0.009 0.000 0.264 173 N C -1.064 174.538 175.510 0.154 0.000 1.063 173 N CA -0.096 53.042 53.050 0.146 0.000 0.959 173 N CB 1.542 40.122 38.487 0.155 0.000 1.087 173 N HN 0.181 nan 8.380 nan 0.000 0.483 174 V N 4.550 124.557 119.914 0.156 0.000 2.656 174 V HA 0.570 4.695 4.120 0.009 0.000 0.307 174 V C -0.819 175.361 176.094 0.144 0.000 1.051 174 V CA -0.708 61.674 62.300 0.136 0.000 0.893 174 V CB 1.705 33.596 31.823 0.114 0.000 0.999 174 V HN 0.472 nan 8.190 nan 0.000 0.426 175 I N 6.229 126.874 120.570 0.126 0.000 2.433 175 I HA 0.519 4.695 4.170 0.009 0.000 0.292 175 I C -0.833 175.341 176.117 0.094 0.000 1.001 175 I CA -0.971 60.387 61.300 0.097 0.000 1.119 175 I CB 2.232 40.270 38.000 0.065 0.000 1.289 175 I HN 0.331 nan 8.210 nan 0.000 0.438 176 V N 5.581 125.556 119.914 0.103 0.000 2.357 176 V HA 0.374 4.500 4.120 0.009 0.000 0.284 176 V C -0.020 176.106 176.094 0.053 0.000 1.018 176 V CA -0.473 61.908 62.300 0.135 0.000 0.841 176 V CB 1.154 33.120 31.823 0.238 0.000 0.991 176 V HN 0.973 nan 8.190 nan 0.000 0.437 177 C N 2.434 121.743 119.300 0.015 0.000 2.973 177 C HA 1.122 5.587 4.460 0.009 0.000 0.329 177 C C 0.440 175.336 174.990 -0.157 0.000 1.327 177 C CA -0.179 58.821 59.018 -0.030 0.000 1.632 177 C CB 1.113 28.865 27.740 0.019 0.000 2.098 177 C HN 1.441 nan 8.230 nan 0.000 0.469 178 G N -0.530 108.162 108.800 -0.181 0.000 2.362 178 G HA2 0.541 4.506 3.960 0.009 0.000 0.288 178 G HA3 0.541 4.506 3.960 0.009 0.000 0.288 178 G C -0.401 174.368 174.900 -0.218 0.000 1.305 178 G CA -0.021 44.882 45.100 -0.330 0.000 0.910 178 G HN 1.691 nan 8.290 nan 0.000 0.518 179 G N -1.081 107.659 108.800 -0.100 0.000 2.616 179 G HA2 0.540 4.505 3.960 0.009 0.000 0.268 179 G HA3 0.540 4.505 3.960 0.009 0.000 0.268 179 G C 0.395 175.189 174.900 -0.177 0.000 1.213 179 G CA 0.589 45.661 45.100 -0.046 0.000 0.926 179 G HN 1.012 nan 8.290 nan 0.000 0.523 180 T N 0.133 114.643 114.554 -0.073 0.000 2.908 180 T HA 0.370 4.725 4.350 0.009 0.000 0.301 180 T C 1.537 176.217 174.700 -0.033 0.000 1.019 180 T CA 1.467 63.572 62.100 0.008 0.000 1.152 180 T CB 0.612 69.574 68.868 0.157 0.000 0.966 180 T HN 1.766 nan 8.240 nan 0.000 0.540 181 G N 2.657 111.446 108.800 -0.018 0.000 2.166 181 G HA2 -0.348 3.617 3.960 0.009 0.000 0.260 181 G HA3 -0.348 3.617 3.960 0.009 0.000 0.260 181 G C 1.170 176.054 174.900 -0.026 0.000 0.986 181 G CA 0.788 45.875 45.100 -0.021 0.000 0.683 181 G HN 1.062 nan 8.290 nan 0.000 0.527 182 S N -0.504 115.177 115.700 -0.032 0.000 2.547 182 S HA 0.346 4.821 4.470 0.009 0.000 0.235 182 S C 2.129 176.751 174.600 0.036 0.000 0.980 182 S CA 1.378 59.571 58.200 -0.013 0.000 0.941 182 S CB -0.124 63.044 63.200 -0.054 0.000 0.763 182 S HN 2.399 nan 8.310 nan 0.000 0.532 183 G N 0.996 109.832 108.800 0.061 0.000 2.131 183 G HA2 -0.226 3.739 3.960 0.009 0.000 0.201 183 G HA3 -0.226 3.739 3.960 0.009 0.000 0.201 183 G C 0.614 175.633 174.900 0.199 0.000 1.000 183 G CA 0.289 45.476 45.100 0.145 0.000 0.680 183 G HN 0.533 nan 8.290 nan 0.000 0.514 184 K N -0.421 120.053 120.400 0.123 0.000 2.001 184 K HA -0.024 4.301 4.320 0.009 0.000 0.208 184 K C 2.582 179.270 176.600 0.148 0.000 1.048 184 K CA 1.729 58.100 56.287 0.141 0.000 0.932 184 K CB -0.421 32.112 32.500 0.055 0.000 0.715 184 K HN 0.259 nan 8.250 nan 0.000 0.437 185 T N 1.260 115.874 114.554 0.100 0.000 2.699 185 T HA -0.172 4.184 4.350 0.009 0.000 0.268 185 T C 1.947 176.698 174.700 0.086 0.000 1.036 185 T CA 2.082 64.227 62.100 0.074 0.000 1.147 185 T CB -0.492 68.416 68.868 0.066 0.000 0.862 185 T HN 0.337 nan 8.240 nan 0.000 0.446 186 T N 0.919 115.568 114.554 0.159 0.000 2.674 186 T HA -0.121 4.234 4.350 0.009 0.000 0.265 186 T C 1.617 176.416 174.700 0.165 0.000 1.039 186 T CA 1.366 63.614 62.100 0.246 0.000 1.150 186 T CB -0.620 68.482 68.868 0.390 0.000 0.864 186 T HN 0.414 nan 8.240 nan 0.000 0.427 187 Y N 3.014 123.280 120.300 -0.057 0.000 2.097 187 Y HA -0.189 4.366 4.550 0.008 0.000 0.282 187 Y C 2.194 177.917 175.900 -0.296 0.000 1.152 187 Y CA 1.254 59.070 58.100 -0.473 0.000 1.136 187 Y CB -0.775 37.516 38.460 -0.282 0.000 0.975 187 Y HN 0.372 nan 8.280 nan 0.000 0.498 188 I N -1.439 119.017 120.570 -0.190 0.000 2.264 188 I HA -0.270 3.905 4.170 0.009 0.000 0.248 188 I C 2.073 178.051 176.117 -0.231 0.000 1.111 188 I CA 1.857 63.012 61.300 -0.240 0.000 1.382 188 I CB -0.640 37.315 38.000 -0.075 0.000 1.060 188 I HN 0.083 nan 8.210 nan 0.000 0.418 189 K N 1.619 121.919 120.400 -0.167 0.000 2.147 189 K HA -0.134 4.191 4.320 0.009 0.000 0.205 189 K C 2.456 178.969 176.600 -0.146 0.000 1.049 189 K CA 1.938 58.132 56.287 -0.154 0.000 0.936 189 K CB -0.198 32.248 32.500 -0.089 0.000 0.722 189 K HN 0.657 nan 8.250 nan 0.000 0.446 190 S N 1.197 116.791 115.700 -0.176 0.000 2.388 190 S HA -0.029 4.446 4.470 0.009 0.000 0.223 190 S C 1.318 175.833 174.600 -0.142 0.000 1.034 190 S CA 0.036 58.170 58.200 -0.108 0.000 0.963 190 S CB -0.729 62.405 63.200 -0.111 0.000 0.827 190 S HN 0.342 nan 8.310 nan 0.000 0.481 194 F N 1.684 121.625 119.950 -0.013 0.000 2.701 194 F HA 0.391 4.922 4.527 0.006 0.000 0.295 194 F C 0.432 176.255 175.800 0.039 0.000 1.165 194 F CA 0.163 58.149 58.000 -0.023 0.000 1.399 194 F CB 0.218 39.175 39.000 -0.072 0.000 0.996 194 F HN -0.151 nan 8.300 nan 0.000 0.513 195 I N 2.258 122.945 120.570 0.196 0.000 2.355 195 I HA 0.292 4.467 4.170 0.009 0.000 0.288 195 I C -2.293 174.000 176.117 0.293 0.000 0.999 195 I CA -2.444 58.996 61.300 0.234 0.000 1.163 195 I CB 1.318 39.440 38.000 0.203 0.000 1.316 195 I HN -0.205 nan 8.210 nan 0.000 0.454 196 P HA -0.124 nan 4.420 nan 0.000 0.259 196 P C 0.278 177.694 177.300 0.194 0.000 1.155 196 P CA 0.257 63.441 63.100 0.140 0.000 0.759 196 P CB 0.336 32.102 31.700 0.110 0.000 0.753 197 K N 2.458 122.866 120.400 0.012 0.000 2.520 197 K HA -0.198 4.127 4.320 0.009 0.000 0.197 197 K C 0.646 177.302 176.600 0.094 0.000 1.044 197 K CA 1.576 57.792 56.287 -0.119 0.000 0.938 197 K CB -0.260 32.148 32.500 -0.154 0.000 0.767 197 K HN 0.304 nan 8.250 nan 0.000 0.481 198 E N 1.315 121.588 120.200 0.120 0.000 2.442 198 E HA 0.034 4.389 4.350 0.009 0.000 0.195 198 E C -0.338 176.350 176.600 0.146 0.000 1.030 198 E CA 0.235 56.703 56.400 0.113 0.000 0.869 198 E CB 0.217 29.961 29.700 0.073 0.000 0.857 198 E HN 0.327 nan 8.360 nan 0.000 0.505 199 E N 1.566 121.890 120.200 0.206 0.000 2.344 199 E HA 0.051 4.406 4.350 0.009 0.000 0.270 199 E C 0.008 176.701 176.600 0.155 0.000 1.021 199 E CA -0.147 56.349 56.400 0.161 0.000 0.887 199 E CB 0.917 30.702 29.700 0.141 0.000 0.997 199 E HN 0.070 nan 8.360 nan 0.000 0.429 200 R N 3.826 124.388 120.500 0.105 0.000 2.267 200 R HA 0.271 4.616 4.340 0.009 0.000 0.319 200 R C -0.497 175.850 176.300 0.079 0.000 1.067 200 R CA -0.175 55.979 56.100 0.089 0.000 0.936 200 R CB 0.236 30.571 30.300 0.058 0.000 1.006 200 R HN 0.453 nan 8.270 nan 0.000 0.452 201 I N 6.073 126.699 120.570 0.094 0.000 2.441 201 I HA 0.369 4.544 4.170 0.009 0.000 0.295 201 I C -0.184 176.010 176.117 0.129 0.000 0.994 201 I CA -0.825 60.538 61.300 0.106 0.000 1.144 201 I CB 1.964 40.045 38.000 0.135 0.000 1.314 201 I HN 0.524 nan 8.210 nan 0.000 0.445 202 I N 4.702 125.337 120.570 0.109 0.000 2.498 202 I HA 0.324 4.500 4.170 0.009 0.000 0.290 202 I C -0.267 175.912 176.117 0.104 0.000 1.032 202 I CA -0.353 60.999 61.300 0.088 0.000 1.073 202 I CB 2.225 40.246 38.000 0.034 0.000 1.251 202 I HN 0.603 nan 8.210 nan 0.000 0.426 203 S N 6.752 122.524 115.700 0.121 0.000 2.503 203 S HA 0.735 5.210 4.470 0.009 0.000 0.301 203 S C -0.775 173.803 174.600 -0.037 0.000 1.087 203 S CA -0.722 57.523 58.200 0.075 0.000 1.042 203 S CB 1.803 65.098 63.200 0.157 0.000 1.043 203 S HN 0.472 nan 8.310 nan 0.000 0.489 204 I N 2.464 123.025 120.570 -0.016 0.000 2.390 204 I HA 0.433 4.609 4.170 0.009 0.000 0.283 204 I C 0.030 176.181 176.117 0.056 0.000 1.016 204 I CA -0.250 61.059 61.300 0.015 0.000 1.151 204 I CB 1.155 39.215 38.000 0.100 0.000 1.293 204 I HN 0.724 nan 8.210 nan 0.000 0.458 205 E N 3.411 123.529 120.200 -0.137 0.000 2.355 205 E HA 0.234 4.590 4.350 0.009 0.000 0.261 205 E C -0.337 176.051 176.600 -0.354 0.000 0.943 205 E CA -0.582 55.754 56.400 -0.107 0.000 0.806 205 E CB 2.269 31.944 29.700 -0.042 0.000 1.286 205 E HN 0.542 nan 8.360 nan 0.000 0.424 206 D N -0.744 119.452 120.400 -0.340 0.000 2.431 206 D HA 0.046 4.692 4.640 0.009 0.000 0.227 206 D C -0.406 175.829 176.300 -0.109 0.000 1.030 206 D CA 0.691 54.334 54.000 -0.595 0.000 0.897 206 D CB 0.789 41.332 40.800 -0.428 0.000 1.058 206 D HN 0.213 nan 8.370 nan 0.000 0.500 207 T N 0.237 114.825 114.554 0.056 0.000 2.971 207 T HA 0.191 4.546 4.350 0.009 0.000 0.304 207 T C -1.218 173.603 174.700 0.202 0.000 1.038 207 T CA -0.691 61.448 62.100 0.064 0.000 1.007 207 T CB 2.031 70.913 68.868 0.024 0.000 1.055 207 T HN 0.086 nan 8.240 nan 0.000 0.451 208 E N 2.432 122.723 120.200 0.152 0.000 2.498 208 E HA -0.008 4.348 4.350 0.009 0.000 0.252 208 E C 0.409 177.096 176.600 0.146 0.000 1.025 208 E CA 0.863 57.431 56.400 0.279 0.000 0.938 208 E CB 0.393 30.138 29.700 0.075 0.000 0.947 208 E HN 0.708 nan 8.360 nan 0.000 0.478 209 E N 3.524 123.807 120.200 0.138 0.000 2.661 209 E HA 0.153 4.509 4.350 0.009 0.000 0.202 209 E C 0.115 176.712 176.600 -0.006 0.000 0.911 209 E CA -0.310 56.123 56.400 0.054 0.000 1.581 209 E CB 0.280 30.009 29.700 0.049 0.000 1.667 209 E HN 0.510 nan 8.360 nan 0.000 0.911 210 I N 2.681 123.228 120.570 -0.038 0.000 2.692 210 I HA 0.043 4.219 4.170 0.009 0.000 0.284 210 I C -0.230 175.722 176.117 -0.276 0.000 1.159 210 I CA -0.093 61.074 61.300 -0.221 0.000 1.423 210 I CB 0.819 38.618 38.000 -0.336 0.000 1.380 210 I HN -0.193 nan 8.210 nan 0.000 0.580 211 V N 6.135 125.799 119.914 -0.416 0.000 2.735 211 V HA 0.361 4.486 4.120 0.009 0.000 0.310 211 V C -0.753 174.998 176.094 -0.571 0.000 1.061 211 V CA -0.676 61.432 62.300 -0.320 0.000 0.913 211 V CB 1.743 33.465 31.823 -0.169 0.000 1.005 211 V HN 0.339 nan 8.190 nan 0.000 0.428 212 F N 2.926 122.683 119.950 -0.322 0.000 2.293 212 F HA 0.500 5.032 4.527 0.009 0.000 0.370 212 F C 1.193 176.804 175.800 -0.315 0.000 1.090 212 F CA -0.571 57.200 58.000 -0.382 0.000 1.133 212 F CB 1.062 39.597 39.000 -0.776 0.000 1.360 212 F HN 0.425 nan 8.300 nan 0.000 0.489 213 K N 0.881 121.080 120.400 -0.335 0.000 2.323 213 K HA 0.082 4.408 4.320 0.009 0.000 0.197 213 K C 0.398 176.717 176.600 -0.468 0.000 1.043 213 K CA 0.568 56.581 56.287 -0.456 0.000 0.997 213 K CB 0.268 32.373 32.500 -0.658 0.000 0.807 213 K HN 0.603 nan 8.250 nan 0.000 0.497 214 H N -0.714 118.342 119.070 -0.023 0.000 2.649 214 H HA 0.236 4.798 4.556 0.011 0.000 0.258 214 H C -0.448 174.626 175.328 -0.424 0.000 1.165 214 H CA -0.187 55.742 56.048 -0.198 0.000 1.006 214 H CB 0.355 29.945 29.762 -0.286 0.000 1.743 214 H HN 0.065 nan 8.280 nan 0.000 0.609 215 H N 0.947 120.079 119.070 0.104 0.000 3.013 215 H HA 0.220 4.781 4.556 0.009 0.000 0.326 215 H C 0.502 175.944 175.328 0.189 0.000 0.973 215 H CA -0.329 55.807 56.048 0.146 0.000 1.369 215 H CB 2.194 32.069 29.762 0.187 0.000 1.598 215 H HN 0.092 nan 8.280 nan 0.000 0.518 216 K N 1.214 121.760 120.400 0.242 0.000 2.076 216 K HA -0.067 4.258 4.320 0.009 0.000 0.204 216 K C 0.740 177.482 176.600 0.237 0.000 1.051 216 K CA 0.550 56.974 56.287 0.228 0.000 0.949 216 K CB 0.252 32.819 32.500 0.113 0.000 0.726 216 K HN 0.176 nan 8.250 nan 0.000 0.443 217 N N 0.692 119.508 118.700 0.194 0.000 2.415 217 N HA 0.048 4.794 4.740 0.009 0.000 0.246 217 N C -1.234 174.355 175.510 0.131 0.000 1.078 217 N CA -0.202 52.899 53.050 0.085 0.000 0.942 217 N CB 0.026 38.553 38.487 0.066 0.000 1.140 217 N HN 0.100 nan 8.380 nan 0.000 0.501 218 Y N -0.566 119.641 120.300 -0.156 0.000 2.895 218 Y HA 0.663 5.219 4.550 0.010 0.000 0.339 218 Y C -1.524 174.196 175.900 -0.300 0.000 1.363 218 Y CA -1.002 56.929 58.100 -0.281 0.000 1.085 218 Y CB 0.737 38.826 38.460 -0.618 0.000 1.500 218 Y HN 0.161 nan 8.280 nan 0.000 0.442 219 T N 1.528 115.967 114.554 -0.191 0.000 3.393 219 T HA 0.293 4.649 4.350 0.009 0.000 0.359 219 T C -1.657 173.037 174.700 -0.010 0.000 1.380 219 T CA -0.885 61.103 62.100 -0.186 0.000 1.132 219 T CB 1.852 70.637 68.868 -0.139 0.000 1.284 219 T HN 0.666 nan 8.240 nan 0.000 0.477 220 Q N 2.040 121.854 119.800 0.024 0.000 2.245 220 Q HA 0.744 5.089 4.340 0.009 0.000 0.256 220 Q C -0.908 174.974 176.000 -0.196 0.000 0.942 220 Q CA -0.779 55.012 55.803 -0.021 0.000 0.896 220 Q CB 2.075 30.887 28.738 0.125 0.000 1.272 220 Q HN 0.471 nan 8.270 nan 0.000 0.442 221 L N 2.556 123.531 121.223 -0.413 0.000 2.365 221 L HA 0.606 4.951 4.340 0.009 0.000 0.273 221 L C -1.137 175.308 176.870 -0.709 0.000 1.000 221 L CA -0.663 53.971 54.840 -0.343 0.000 0.819 221 L CB 1.104 43.100 42.059 -0.105 0.000 1.284 221 L HN 0.547 nan 8.230 nan 0.000 0.418 222 F N 2.357 122.348 119.950 0.068 0.000 2.529 222 F HA 0.529 5.061 4.527 0.009 0.000 0.320 222 F C -0.094 175.734 175.800 0.048 0.000 1.118 222 F CA -0.755 57.233 58.000 -0.019 0.000 0.915 222 F CB 1.692 40.654 39.000 -0.062 0.000 1.161 222 F HN 0.203 nan 8.300 nan 0.000 0.445 223 F N 0.221 120.269 119.950 0.164 0.000 2.483 223 F HA 1.012 5.544 4.527 0.009 0.000 0.329 223 F C -0.005 175.854 175.800 0.097 0.000 1.064 223 F CA -1.662 56.398 58.000 0.100 0.000 0.986 223 F CB 1.755 40.789 39.000 0.056 0.000 1.218 223 F HN 0.705 nan 8.300 nan 0.000 0.484 224 G N 0.212 109.173 108.800 0.268 0.000 2.158 224 G HA2 0.546 4.511 3.960 0.009 0.000 0.238 224 G HA3 0.546 4.511 3.960 0.009 0.000 0.238 224 G C -0.443 174.506 174.900 0.081 0.000 1.723 224 G CA -0.003 45.180 45.100 0.139 0.000 0.911 224 G HN 2.104 nan 8.290 nan 0.000 0.741 225 G N 1.902 110.742 108.800 0.067 0.000 2.554 225 G HA2 -0.304 3.661 3.960 0.009 0.000 0.253 225 G HA3 -0.304 3.661 3.960 0.009 0.000 0.253 225 G C 1.222 176.148 174.900 0.042 0.000 1.172 225 G CA 0.960 46.077 45.100 0.028 0.000 0.950 225 G HN 1.399 nan 8.290 nan 0.000 0.557 226 N N -0.211 118.506 118.700 0.028 0.000 2.120 226 N HA -0.043 4.702 4.740 0.009 0.000 0.188 226 N C 0.864 176.403 175.510 0.048 0.000 1.024 226 N CA 0.990 54.057 53.050 0.030 0.000 0.852 226 N CB -0.143 38.353 38.487 0.016 0.000 1.003 226 N HN 0.427 nan 8.380 nan 0.000 0.424 227 I N 1.926 122.537 120.570 0.069 0.000 2.416 227 I HA 0.016 4.192 4.170 0.009 0.000 0.288 227 I C 0.786 176.984 176.117 0.134 0.000 1.051 227 I CA 0.181 61.537 61.300 0.094 0.000 1.375 227 I CB 0.325 38.391 38.000 0.111 0.000 1.407 227 I HN 0.147 nan 8.210 nan 0.000 0.516 228 T N 1.452 116.053 114.554 0.079 0.000 2.927 228 T HA 0.213 4.568 4.350 0.009 0.000 0.281 228 T C 1.223 175.861 174.700 -0.103 0.000 0.998 228 T CA -0.458 61.649 62.100 0.011 0.000 1.019 228 T CB 1.739 70.590 68.868 -0.030 0.000 1.061 228 T HN 0.523 nan 8.240 nan 0.000 0.518 229 S N 0.733 116.148 115.700 -0.474 0.000 2.374 229 S HA -0.147 4.329 4.470 0.009 0.000 0.227 229 S C 2.331 176.743 174.600 -0.314 0.000 1.037 229 S CA 1.615 59.300 58.200 -0.858 0.000 1.024 229 S CB -1.192 61.310 63.200 -1.162 0.000 0.861 229 S HN 0.932 nan 8.310 nan 0.000 0.456 230 A N 1.343 124.051 122.820 -0.187 0.000 1.933 230 A HA -0.109 4.216 4.320 0.009 0.000 0.218 230 A C 1.901 179.466 177.584 -0.032 0.000 1.175 230 A CA 1.744 53.738 52.037 -0.072 0.000 0.628 230 A CB -0.765 18.220 19.000 -0.026 0.000 0.814 230 A HN 0.592 nan 8.150 nan 0.000 0.444 231 D N -0.230 120.157 120.400 -0.022 0.000 2.117 231 D HA -0.143 4.502 4.640 0.009 0.000 0.197 231 D C 2.086 178.399 176.300 0.022 0.000 0.987 231 D CA 1.604 55.611 54.000 0.012 0.000 0.829 231 D CB -0.441 40.377 40.800 0.031 0.000 0.961 231 D HN 0.467 nan 8.370 nan 0.000 0.460 232 C N 0.618 119.936 119.300 0.031 0.000 2.436 232 C HA -0.105 4.361 4.460 0.009 0.000 0.277 232 C C 2.745 177.747 174.990 0.019 0.000 1.241 232 C CA 0.018 59.066 59.018 0.049 0.000 1.721 232 C CB -1.058 26.749 27.740 0.112 0.000 2.043 232 C HN 0.314 nan 8.230 nan 0.000 0.472 233 L N 1.749 122.972 121.223 0.000 0.000 2.079 233 L HA -0.144 4.201 4.340 0.009 0.000 0.210 233 L C 2.461 179.329 176.870 -0.003 0.000 1.081 233 L CA 1.970 56.808 54.840 -0.002 0.000 0.752 233 L CB -0.795 41.263 42.059 -0.002 0.000 0.896 233 L HN 0.348 nan 8.230 nan 0.000 0.433 234 K N -1.585 118.817 120.400 0.003 0.000 2.097 234 K HA -0.145 4.181 4.320 0.009 0.000 0.205 234 K C 2.278 178.881 176.600 0.006 0.000 1.050 234 K CA 1.378 57.669 56.287 0.006 0.000 0.938 234 K CB -0.158 32.350 32.500 0.014 0.000 0.718 234 K HN 0.363 nan 8.250 nan 0.000 0.442 235 S N 0.193 115.899 115.700 0.010 0.000 2.387 235 S HA -0.146 4.329 4.470 0.009 0.000 0.226 235 S C 2.164 176.767 174.600 0.005 0.000 1.026 235 S CA 1.089 59.296 58.200 0.011 0.000 0.972 235 S CB -0.574 62.637 63.200 0.019 0.000 0.814 235 S HN 0.599 nan 8.310 nan 0.000 0.477 236 C N 1.747 121.047 119.300 -0.000 0.000 2.393 236 C HA -0.075 4.391 4.460 0.009 0.000 0.276 236 C C 2.285 177.264 174.990 -0.018 0.000 1.215 236 C CA 1.068 60.081 59.018 -0.009 0.000 1.743 236 C CB -1.708 26.023 27.740 -0.015 0.000 2.044 236 C HN 0.664 nan 8.230 nan 0.000 0.464 237 L N 0.576 121.782 121.223 -0.030 0.000 2.642 237 L HA 0.018 4.364 4.340 0.009 0.000 0.236 237 L C 1.564 178.439 176.870 0.007 0.000 1.169 237 L CA 0.750 55.572 54.840 -0.031 0.000 0.851 237 L CB -0.659 41.375 42.059 -0.042 0.000 0.968 237 L HN 0.468 nan 8.230 nan 0.000 0.453 241 P HA 0.322 nan 4.420 nan 0.000 0.282 241 P C -0.622 176.759 177.300 0.135 0.000 1.249 241 P CA -0.185 62.966 63.100 0.084 0.000 0.806 241 P CB 1.577 33.308 31.700 0.052 0.000 0.984 242 D N 0.990 121.453 120.400 0.106 0.000 2.324 242 D HA 0.058 4.703 4.640 0.009 0.000 0.212 242 D C 0.384 176.755 176.300 0.119 0.000 0.984 242 D CA 0.940 55.004 54.000 0.108 0.000 0.885 242 D CB 0.546 41.395 40.800 0.082 0.000 0.996 242 D HN 0.267 nan 8.370 nan 0.000 0.505 243 R N 0.355 120.912 120.500 0.094 0.000 2.673 243 R HA 0.538 4.883 4.340 0.009 0.000 0.281 243 R C -0.638 175.703 176.300 0.069 0.000 0.991 243 R CA -0.554 55.595 56.100 0.081 0.000 0.896 243 R CB 2.103 32.426 30.300 0.038 0.000 1.201 243 R HN -0.074 nan 8.270 nan 0.000 0.457 244 I N 3.951 124.560 120.570 0.065 0.000 2.410 244 I HA 0.422 4.598 4.170 0.009 0.000 0.286 244 I C -0.008 176.139 176.117 0.051 0.000 1.009 244 I CA -0.580 60.747 61.300 0.046 0.000 1.111 244 I CB 1.624 39.633 38.000 0.015 0.000 1.262 244 I HN 0.353 nan 8.210 nan 0.000 0.443 245 I N 7.439 128.033 120.570 0.040 0.000 2.330 245 I HA 0.242 4.418 4.170 0.009 0.000 0.286 245 I C -0.675 175.448 176.117 0.011 0.000 1.025 245 I CA -0.657 60.653 61.300 0.017 0.000 1.197 245 I CB 0.977 38.969 38.000 -0.013 0.000 1.358 245 I HN 0.327 nan 8.210 nan 0.000 0.467 246 L N 6.212 127.432 121.223 -0.004 0.000 2.268 246 L HA 0.347 4.693 4.340 0.009 0.000 0.289 246 L C 1.622 178.490 176.870 -0.002 0.000 1.064 246 L CA 0.175 55.004 54.840 -0.018 0.000 0.824 246 L CB 0.961 42.956 42.059 -0.107 0.000 1.202 246 L HN 0.698 nan 8.230 nan 0.000 0.433 247 G N 3.200 112.027 108.800 0.044 0.000 2.703 247 G HA2 -0.244 3.721 3.960 0.009 0.000 0.222 247 G HA3 -0.244 3.721 3.960 0.009 0.000 0.222 247 G C 0.269 175.202 174.900 0.055 0.000 1.183 247 G CA 1.242 46.377 45.100 0.059 0.000 0.775 247 G HN 0.767 nan 8.290 nan 0.000 0.615 248 E N -1.549 118.691 120.200 0.067 0.000 2.506 248 E HA 0.346 4.701 4.350 0.009 0.000 0.308 248 E C -0.970 175.631 176.600 0.002 0.000 0.931 248 E CA -1.164 55.260 56.400 0.040 0.000 0.800 248 E CB 0.507 30.267 29.700 0.099 0.000 1.292 248 E HN -0.038 nan 8.360 nan 0.000 0.401 249 L N 3.373 124.541 121.223 -0.092 0.000 2.640 249 L HA 0.006 4.351 4.340 0.009 0.000 0.280 249 L C 1.364 178.204 176.870 -0.050 0.000 1.229 249 L CA 1.202 55.957 54.840 -0.141 0.000 0.919 249 L CB 0.200 42.136 42.059 -0.204 0.000 1.168 249 L HN 0.878 nan 8.230 nan 0.000 0.496 250 R N 1.603 122.068 120.500 -0.058 0.000 2.076 250 R HA 0.068 4.413 4.340 0.009 0.000 0.203 250 R C 1.012 177.301 176.300 -0.019 0.000 1.229 250 R CA 1.175 57.256 56.100 -0.031 0.000 1.094 250 R CB 0.517 30.783 30.300 -0.057 0.000 0.991 250 R HN 0.856 nan 8.270 nan 0.000 0.471 251 S N -2.621 113.066 115.700 -0.021 0.000 1.687 251 S HA 0.036 4.511 4.470 0.009 0.000 0.152 251 S C 1.348 175.968 174.600 0.033 0.000 0.619 251 S CA 0.007 58.217 58.200 0.017 0.000 1.520 251 S CB -0.285 62.920 63.200 0.007 0.000 0.855 251 S HN 0.170 nan 8.310 nan 0.000 0.296 252 S N 2.642 118.333 115.700 -0.015 0.000 2.345 252 S HA -0.005 4.470 4.470 0.009 0.000 0.219 252 S C 1.667 176.291 174.600 0.040 0.000 1.031 252 S CA 1.614 59.812 58.200 -0.003 0.000 0.984 252 S CB -0.397 62.757 63.200 -0.076 0.000 0.874 252 S HN 0.701 nan 8.310 nan 0.000 0.451 253 E N 2.124 122.319 120.200 -0.008 0.000 2.153 253 E HA -0.040 4.316 4.350 0.009 0.000 0.194 253 E C 2.193 178.895 176.600 0.170 0.000 0.988 253 E CA 0.705 57.130 56.400 0.042 0.000 0.811 253 E CB -0.434 29.241 29.700 -0.042 0.000 0.746 253 E HN 0.444 nan 8.360 nan 0.000 0.466 254 A N 1.678 124.593 122.820 0.159 0.000 1.879 254 A HA -0.345 3.980 4.320 0.009 0.000 0.234 254 A C 2.160 180.017 177.584 0.455 0.000 1.742 254 A CA 2.380 54.583 52.037 0.276 0.000 0.775 254 A CB -1.337 17.786 19.000 0.205 0.000 0.849 254 A HN 0.489 nan 8.150 nan 0.000 0.487 255 Y N 0.963 121.425 120.300 0.270 0.000 2.200 255 Y HA -0.127 4.429 4.550 0.009 0.000 0.290 255 Y C 1.937 178.002 175.900 0.275 0.000 1.137 255 Y CA 1.884 60.152 58.100 0.281 0.000 1.163 255 Y CB -0.284 38.284 38.460 0.181 0.000 0.988 255 Y HN 0.434 nan 8.280 nan 0.000 0.518 256 D N -0.483 119.977 120.400 0.100 0.000 2.309 256 D HA -0.191 4.455 4.640 0.009 0.000 0.212 256 D C 1.828 178.153 176.300 0.041 0.000 0.968 256 D CA 0.923 54.923 54.000 -0.001 0.000 0.882 256 D CB -0.497 40.348 40.800 0.075 0.000 0.918 256 D HN 0.415 nan 8.370 nan 0.000 0.503 257 F N 0.398 120.351 119.950 0.005 0.000 2.234 257 F HA -0.128 4.405 4.527 0.009 0.000 0.296 257 F C 2.059 177.874 175.800 0.025 0.000 1.089 257 F CA 0.486 58.519 58.000 0.055 0.000 1.343 257 F CB -0.402 38.698 39.000 0.168 0.000 1.040 257 F HN -0.134 nan 8.300 nan 0.000 0.498 258 Y N 1.539 121.646 120.300 -0.321 0.000 2.163 258 Y HA -0.189 4.367 4.550 0.009 0.000 0.288 258 Y C 2.178 177.743 175.900 -0.559 0.000 1.136 258 Y CA 2.100 59.794 58.100 -0.677 0.000 1.147 258 Y CB -0.954 37.095 38.460 -0.684 0.000 0.987 258 Y HN 0.019 nan 8.280 nan 0.000 0.509 259 N N -0.105 118.247 118.700 -0.579 0.000 2.166 259 N HA -0.152 4.593 4.740 0.009 0.000 0.186 259 N C 1.959 177.246 175.510 -0.371 0.000 1.019 259 N CA 1.628 54.364 53.050 -0.524 0.000 0.856 259 N CB -0.640 37.623 38.487 -0.374 0.000 0.993 259 N HN 0.318 nan 8.380 nan 0.000 0.426 260 V N 1.218 120.961 119.914 -0.285 0.000 2.626 260 V HA -0.105 4.021 4.120 0.009 0.000 0.252 260 V C 2.199 178.172 176.094 -0.203 0.000 1.067 260 V CA 1.011 63.203 62.300 -0.179 0.000 1.081 260 V CB -0.372 31.382 31.823 -0.115 0.000 0.686 260 V HN 0.232 nan 8.190 nan 0.000 0.468 261 L N -1.382 119.610 121.223 -0.384 0.000 2.209 261 L HA -0.097 4.248 4.340 0.009 0.000 0.207 261 L C 2.441 179.113 176.870 -0.331 0.000 1.094 261 L CA 0.884 55.508 54.840 -0.359 0.000 0.790 261 L CB -0.488 41.268 42.059 -0.505 0.000 0.932 261 L HN 0.337 nan 8.230 nan 0.000 0.447 262 C N -0.358 118.660 119.300 -0.470 0.000 2.432 262 C HA -0.091 4.374 4.460 0.009 0.000 0.282 262 C C 2.836 177.677 174.990 -0.248 0.000 1.388 262 C CA 1.097 59.861 59.018 -0.424 0.000 1.777 262 C CB -0.901 26.483 27.740 -0.592 0.000 1.882 262 C HN 0.634 nan 8.230 nan 0.000 0.520 263 S N 0.005 115.592 115.700 -0.188 0.000 2.631 263 S HA 0.313 4.788 4.470 0.009 0.000 0.217 263 S C 1.225 175.771 174.600 -0.090 0.000 0.958 263 S CA 0.695 58.830 58.200 -0.108 0.000 0.920 263 S CB -0.497 62.673 63.200 -0.050 0.000 0.776 263 S HN 1.041 nan 8.310 nan 0.000 0.517 264 G N 1.832 110.570 108.800 -0.103 0.000 2.333 264 G HA2 -0.246 3.720 3.960 0.009 0.000 0.296 264 G HA3 -0.246 3.720 3.960 0.009 0.000 0.296 264 G C -0.201 174.652 174.900 -0.077 0.000 1.059 264 G CA -0.028 45.020 45.100 -0.086 0.000 1.050 264 G HN 0.680 nan 8.290 nan 0.000 0.508 265 H N 0.096 119.118 119.070 -0.080 0.000 2.610 265 H HA 0.321 4.883 4.556 0.009 0.000 0.336 265 H C 1.374 176.692 175.328 -0.017 0.000 1.087 265 H CA 0.307 56.329 56.048 -0.043 0.000 1.405 265 H CB 1.440 31.179 29.762 -0.039 0.000 1.460 265 H HN 0.354 nan 8.280 nan 0.000 0.538 266 K N 2.578 122.986 120.400 0.013 0.000 2.551 266 K HA -0.123 4.202 4.320 0.009 0.000 0.222 266 K C 0.327 176.999 176.600 0.120 0.000 0.687 266 K CA 1.508 57.835 56.287 0.066 0.000 0.875 266 K CB -0.825 31.715 32.500 0.067 0.000 0.332 266 K HN 0.757 nan 8.250 nan 0.000 1.022 267 G N 0.281 109.160 108.800 0.131 0.000 2.393 267 G HA2 0.364 4.330 3.960 0.009 0.000 0.311 267 G HA3 0.364 4.330 3.960 0.009 0.000 0.311 267 G C -1.024 173.953 174.900 0.129 0.000 1.067 267 G CA -0.294 44.874 45.100 0.113 0.000 1.000 267 G HN 0.326 nan 8.290 nan 0.000 0.422 268 T N 2.242 116.884 114.554 0.146 0.000 2.829 268 T HA 0.537 4.892 4.350 0.009 0.000 0.280 268 T C -1.085 173.714 174.700 0.165 0.000 0.999 268 T CA -0.320 61.888 62.100 0.180 0.000 0.983 268 T CB 1.451 70.488 68.868 0.281 0.000 0.968 268 T HN 0.435 nan 8.240 nan 0.000 0.446 269 L N 3.655 124.952 121.223 0.123 0.000 2.476 269 L HA 0.822 5.167 4.340 0.009 0.000 0.269 269 L C -0.794 176.104 176.870 0.047 0.000 0.965 269 L CA 0.000 54.892 54.840 0.087 0.000 0.845 269 L CB 2.063 44.150 42.059 0.048 0.000 1.259 269 L HN 0.671 nan 8.230 nan 0.000 0.403 270 T N 2.145 116.722 114.554 0.038 0.000 2.932 270 T HA 0.682 5.038 4.350 0.009 0.000 0.318 270 T C -0.811 173.888 174.700 -0.001 0.000 1.265 270 T CA 0.219 62.306 62.100 -0.022 0.000 1.036 270 T CB 1.229 70.007 68.868 -0.149 0.000 1.209 270 T HN 0.949 nan 8.240 nan 0.000 0.484 271 T N 2.073 116.627 114.554 0.000 0.000 2.928 271 T HA 0.806 5.162 4.350 0.009 0.000 0.284 271 T C -0.655 174.049 174.700 0.007 0.000 1.008 271 T CA -0.714 61.398 62.100 0.020 0.000 1.057 271 T CB 1.385 70.275 68.868 0.037 0.000 1.018 271 T HN 0.598 nan 8.240 nan 0.000 0.493 272 L N 0.990 122.218 121.223 0.009 0.000 2.518 272 L HA 0.486 4.831 4.340 0.009 0.000 0.257 272 L C -1.468 175.424 176.870 0.037 0.000 0.980 272 L CA -0.633 54.227 54.840 0.032 0.000 0.837 272 L CB 2.053 44.107 42.059 -0.009 0.000 1.410 272 L HN 0.881 nan 8.230 nan 0.000 0.410 273 H N 2.984 122.058 119.070 0.007 0.000 2.934 273 H HA 0.769 5.331 4.556 0.009 0.000 0.273 273 H C -0.456 174.886 175.328 0.025 0.000 1.121 273 H CA 0.886 56.949 56.048 0.024 0.000 1.451 273 H CB 0.656 30.435 29.762 0.028 0.000 1.469 273 H HN 0.770 nan 8.280 nan 0.000 0.476 274 A N 2.066 124.943 122.820 0.096 0.000 2.589 274 A HA 0.511 4.836 4.320 0.009 0.000 0.296 274 A C 1.091 178.771 177.584 0.160 0.000 1.062 274 A CA -0.203 51.887 52.037 0.088 0.000 0.686 274 A CB 0.851 19.866 19.000 0.024 0.000 1.282 274 A HN 0.721 nan 8.150 nan 0.000 0.404 275 G N 0.086 108.953 108.800 0.112 0.000 2.880 275 G HA2 0.442 4.407 3.960 0.009 0.000 0.209 275 G HA3 0.442 4.407 3.960 0.009 0.000 0.209 275 G C 0.508 175.211 174.900 -0.327 0.000 1.157 275 G CA 1.207 46.376 45.100 0.115 0.000 0.779 275 G HN 2.066 nan 8.290 nan 0.000 0.539 276 S N -2.405 113.166 115.700 -0.215 0.000 2.663 276 S HA 0.366 4.841 4.470 0.009 0.000 0.264 276 S C 0.828 175.295 174.600 -0.221 0.000 1.112 276 S CA 0.528 58.509 58.200 -0.364 0.000 0.823 276 S CB 0.613 63.601 63.200 -0.353 0.000 1.111 276 S HN 0.358 nan 8.310 nan 0.000 0.476 277 S N 0.745 116.296 115.700 -0.247 0.000 2.344 277 S HA -0.182 4.293 4.470 0.009 0.000 0.217 277 S C 1.669 176.014 174.600 -0.424 0.000 1.033 277 S CA 2.296 60.249 58.200 -0.413 0.000 1.017 277 S CB -1.031 61.950 63.200 -0.366 0.000 0.941 277 S HN 0.827 nan 8.310 nan 0.000 0.430 278 E N 1.035 121.133 120.200 -0.169 0.000 2.118 278 E HA -0.141 4.214 4.350 0.009 0.000 0.195 278 E C 2.004 178.599 176.600 -0.009 0.000 0.992 278 E CA 1.780 58.186 56.400 0.010 0.000 0.804 278 E CB -0.486 29.223 29.700 0.016 0.000 0.741 278 E HN 0.765 nan 8.360 nan 0.000 0.458 279 E N -0.748 119.403 120.200 -0.081 0.000 2.047 279 E HA -0.137 4.218 4.350 0.009 0.000 0.191 279 E C 1.989 178.544 176.600 -0.076 0.000 0.987 279 E CA 0.907 57.277 56.400 -0.051 0.000 0.799 279 E CB -0.227 29.441 29.700 -0.053 0.000 0.752 279 E HN 0.359 nan 8.360 nan 0.000 0.449 280 A N 0.603 123.315 122.820 -0.181 0.000 1.917 280 A HA -0.222 4.103 4.320 0.009 0.000 0.219 280 A C 1.962 179.418 177.584 -0.214 0.000 1.182 280 A CA 1.400 53.299 52.037 -0.230 0.000 0.633 280 A CB -1.054 17.729 19.000 -0.363 0.000 0.819 280 A HN 0.309 nan 8.150 nan 0.000 0.448 281 F N -0.309 119.554 119.950 -0.145 0.000 2.171 281 F HA -0.164 4.368 4.527 0.009 0.000 0.300 281 F C 2.186 177.883 175.800 -0.171 0.000 1.090 281 F CA 1.136 59.039 58.000 -0.162 0.000 1.293 281 F CB -0.248 38.669 39.000 -0.139 0.000 1.013 281 F HN 0.164 nan 8.300 nan 0.000 0.486 282 I N -0.679 119.943 120.570 0.086 0.000 2.286 282 I HA -0.215 3.961 4.170 0.009 0.000 0.245 282 I C 2.445 178.600 176.117 0.064 0.000 1.104 282 I CA 0.728 62.075 61.300 0.078 0.000 1.397 282 I CB -0.378 37.687 38.000 0.109 0.000 1.072 282 I HN -0.055 nan 8.210 nan 0.000 0.417 283 R N 1.386 121.892 120.500 0.009 0.000 2.103 283 R HA -0.169 4.177 4.340 0.009 0.000 0.242 283 R C 2.115 178.376 176.300 -0.065 0.000 1.142 283 R CA 1.785 57.879 56.100 -0.010 0.000 0.960 283 R CB -0.724 29.557 30.300 -0.033 0.000 0.858 283 R HN 0.306 nan 8.270 nan 0.000 0.439 284 L N -0.952 120.140 121.223 -0.219 0.000 2.005 284 L HA -0.080 4.265 4.340 0.009 0.000 0.207 284 L C 2.509 179.203 176.870 -0.293 0.000 1.072 284 L CA 1.374 55.919 54.840 -0.492 0.000 0.744 284 L CB -0.774 40.505 42.059 -1.299 0.000 0.895 284 L HN 0.283 nan 8.230 nan 0.000 0.433 285 A N 0.063 122.771 122.820 -0.187 0.000 1.892 285 A HA -0.209 4.116 4.320 0.009 0.000 0.218 285 A C 1.256 179.041 177.584 0.335 0.000 1.188 285 A CA 1.402 53.458 52.037 0.032 0.000 0.631 285 A CB -1.154 17.617 19.000 -0.383 0.000 0.822 285 A HN 0.533 nan 8.150 nan 0.000 0.447 289 S N 2.805 118.607 115.700 0.170 0.000 2.500 289 S HA -0.082 4.393 4.470 0.009 0.000 0.239 289 S C 1.989 176.606 174.600 0.030 0.000 0.989 289 S CA 1.314 59.571 58.200 0.094 0.000 0.951 289 S CB -0.323 62.978 63.200 0.168 0.000 0.759 289 S HN 0.751 nan 8.310 nan 0.000 0.523 290 S N 1.650 117.378 115.700 0.048 0.000 2.406 290 S HA -0.006 4.470 4.470 0.009 0.000 0.228 290 S C 0.633 175.237 174.600 0.007 0.000 1.020 290 S CA 0.184 58.398 58.200 0.022 0.000 0.965 290 S CB -0.507 62.713 63.200 0.034 0.000 0.798 290 S HN 0.451 nan 8.310 nan 0.000 0.488 291 N N 1.473 120.180 118.700 0.011 0.000 2.470 291 N HA 0.273 5.019 4.740 0.009 0.000 0.268 291 N C 0.830 176.278 175.510 -0.102 0.000 1.136 291 N CA 0.341 53.382 53.050 -0.015 0.000 0.961 291 N CB 0.977 39.496 38.487 0.054 0.000 1.067 291 N HN 0.133 nan 8.380 nan 0.000 0.468 292 S N 2.928 118.590 115.700 -0.063 0.000 2.380 292 S HA -0.268 4.208 4.470 0.009 0.000 0.229 292 S C 1.819 176.344 174.600 -0.125 0.000 1.043 292 S CA 1.586 59.743 58.200 -0.071 0.000 1.038 292 S CB -0.610 62.571 63.200 -0.032 0.000 0.872 292 S HN 0.795 nan 8.310 nan 0.000 0.456 293 A N 0.921 123.650 122.820 -0.151 0.000 2.139 293 A HA 0.099 4.425 4.320 0.009 0.000 0.221 293 A C 2.113 179.437 177.584 -0.434 0.000 1.159 293 A CA 1.596 53.518 52.037 -0.193 0.000 0.662 293 A CB -0.688 18.289 19.000 -0.038 0.000 0.796 293 A HN 0.563 nan 8.150 nan 0.000 0.463 294 A N -1.137 121.323 122.820 -0.601 0.000 2.195 294 A HA 0.341 4.667 4.320 0.009 0.000 0.210 294 A C 2.241 179.700 177.584 -0.208 0.000 1.165 294 A CA 1.371 53.067 52.037 -0.567 0.000 0.806 294 A CB -0.729 17.925 19.000 -0.577 0.000 0.847 294 A HN 0.711 nan 8.150 nan 0.000 0.482 295 R N -0.323 120.086 120.500 -0.150 0.000 2.190 295 R HA -0.316 4.029 4.340 0.009 0.000 0.255 295 R C 1.764 178.040 176.300 -0.040 0.000 1.143 295 R CA 3.005 59.062 56.100 -0.072 0.000 0.965 295 R CB -2.371 27.896 30.300 -0.055 0.000 0.889 295 R HN 1.060 nan 8.270 nan 0.000 0.448 296 N N -0.571 118.107 118.700 -0.036 0.000 2.314 296 N HA 0.505 5.250 4.740 0.009 0.000 0.200 296 N C 0.462 175.978 175.510 0.009 0.000 1.135 296 N CA 0.689 53.734 53.050 -0.007 0.000 0.835 296 N CB -0.253 38.234 38.487 0.000 0.000 0.989 296 N HN 1.133 nan 8.380 nan 0.000 0.478 297 I N -0.042 120.531 120.570 0.005 0.000 2.339 297 I HA 0.838 5.013 4.170 0.009 0.000 0.290 297 I C 0.745 176.892 176.117 0.049 0.000 0.994 297 I CA -1.407 59.914 61.300 0.034 0.000 1.191 297 I CB -0.240 37.790 38.000 0.049 0.000 1.343 297 I HN 0.637 nan 8.210 nan 0.000 0.458 298 K N 4.222 124.654 120.400 0.053 0.000 2.491 298 K HA 0.177 4.502 4.320 0.009 0.000 0.279 298 K C 0.607 177.265 176.600 0.097 0.000 1.026 298 K CA 0.547 56.878 56.287 0.074 0.000 1.070 298 K CB -0.656 31.874 32.500 0.050 0.000 0.887 298 K HN 1.407 nan 8.250 nan 0.000 0.481 299 F N 2.868 122.814 119.950 -0.005 0.000 2.043 299 F HA -0.208 4.325 4.527 0.009 0.000 0.297 299 F C 2.670 178.472 175.800 0.004 0.000 1.118 299 F CA 3.266 61.265 58.000 -0.002 0.000 1.202 299 F CB -0.540 38.460 39.000 -0.001 0.000 0.965 299 F HN 0.747 nan 8.300 nan 0.000 0.482 300 E N -0.120 120.045 120.200 -0.058 0.000 2.510 300 E HA -0.013 4.343 4.350 0.009 0.000 0.202 300 E C 1.949 178.460 176.600 -0.148 0.000 1.072 300 E CA 1.219 57.520 56.400 -0.164 0.000 0.883 300 E CB -1.584 28.108 29.700 -0.013 0.000 0.818 300 E HN 0.719 nan 8.360 nan 0.000 0.548 301 S N -0.371 115.262 115.700 -0.111 0.000 2.470 301 S HA 0.356 4.832 4.470 0.009 0.000 0.222 301 S C 2.112 176.642 174.600 -0.118 0.000 1.024 301 S CA 0.703 58.861 58.200 -0.071 0.000 0.931 301 S CB 0.007 63.200 63.200 -0.012 0.000 0.791 301 S HN 0.383 nan 8.310 nan 0.000 0.513 302 L N 0.636 121.734 121.223 -0.209 0.000 2.068 302 L HA 0.037 4.383 4.340 0.009 0.000 0.204 302 L C 2.263 179.065 176.870 -0.113 0.000 1.076 302 L CA 0.709 55.381 54.840 -0.280 0.000 0.753 302 L CB -0.417 41.513 42.059 -0.216 0.000 0.910 302 L HN 0.355 nan 8.230 nan 0.000 0.439 303 I N -0.097 120.347 120.570 -0.210 0.000 2.118 303 I HA -0.343 3.833 4.170 0.009 0.000 0.241 303 I C 2.546 178.589 176.117 -0.123 0.000 1.070 303 I CA 1.548 62.763 61.300 -0.142 0.000 1.327 303 I CB -0.326 37.510 38.000 -0.274 0.000 1.034 303 I HN 0.334 nan 8.210 nan 0.000 0.405 304 E N 0.559 120.675 120.200 -0.140 0.000 2.118 304 E HA -0.206 4.149 4.350 0.009 0.000 0.195 304 E C 2.215 178.780 176.600 -0.058 0.000 0.992 304 E CA 1.264 57.594 56.400 -0.117 0.000 0.804 304 E CB -0.309 29.342 29.700 -0.082 0.000 0.741 304 E HN 0.638 nan 8.360 nan 0.000 0.458 305 G N 0.522 109.315 108.800 -0.012 0.000 2.459 305 G HA2 -0.256 3.709 3.960 0.009 0.000 0.217 305 G HA3 -0.256 3.709 3.960 0.009 0.000 0.217 305 G C 1.279 176.236 174.900 0.094 0.000 1.183 305 G CA 0.546 45.707 45.100 0.101 0.000 0.776 305 G HN 0.177 nan 8.290 nan 0.000 0.552 306 F N 0.847 120.843 119.950 0.076 0.000 2.293 306 F HA 0.106 4.638 4.527 0.009 0.000 0.300 306 F C 2.648 178.495 175.800 0.078 0.000 1.086 306 F CA 1.115 59.203 58.000 0.146 0.000 1.375 306 F CB 0.126 39.257 39.000 0.217 0.000 1.045 306 F HN 0.043 nan 8.300 nan 0.000 0.516 307 K N -0.214 120.151 120.400 -0.059 0.000 2.439 307 K HA -0.104 4.221 4.320 0.009 0.000 0.197 307 K C 1.126 177.699 176.600 -0.045 0.000 1.041 307 K CA 0.793 56.868 56.287 -0.353 0.000 0.970 307 K CB -0.035 32.079 32.500 -0.644 0.000 0.773 307 K HN 0.242 nan 8.250 nan 0.000 0.479 308 D N 0.301 120.706 120.400 0.008 0.000 2.262 308 D HA 0.008 4.653 4.640 0.009 0.000 0.212 308 D C 1.838 178.166 176.300 0.045 0.000 0.964 308 D CA 0.721 54.730 54.000 0.016 0.000 0.875 308 D CB 0.326 41.118 40.800 -0.013 0.000 0.996 308 D HN 0.108 nan 8.370 nan 0.000 0.497 309 L N 0.505 121.763 121.223 0.058 0.000 2.068 309 L HA 0.020 4.366 4.340 0.009 0.000 0.204 309 L C 0.607 177.557 176.870 0.133 0.000 1.076 309 L CA 0.294 55.160 54.840 0.042 0.000 0.753 309 L CB -0.137 41.887 42.059 -0.060 0.000 0.910 309 L HN -0.106 nan 8.230 nan 0.000 0.439 310 I N 1.181 121.920 120.570 0.281 0.000 2.505 310 I HA -0.047 4.129 4.170 0.009 0.000 0.287 310 I C 0.589 176.892 176.117 0.310 0.000 1.104 310 I CA 0.179 61.690 61.300 0.352 0.000 1.387 310 I CB -0.347 37.970 38.000 0.528 0.000 1.404 310 I HN 0.086 nan 8.210 nan 0.000 0.528 314 V N 3.803 123.725 119.914 0.013 0.000 2.525 314 V HA 0.440 4.565 4.120 0.009 0.000 0.299 314 V C -0.615 175.542 176.094 0.105 0.000 1.034 314 V CA -0.507 61.849 62.300 0.093 0.000 0.863 314 V CB 1.784 33.766 31.823 0.265 0.000 0.999 314 V HN 0.716 nan 8.190 nan 0.000 0.423 315 H N 5.580 124.644 119.070 -0.010 0.000 2.472 315 H HA 0.664 5.225 4.556 0.009 0.000 0.338 315 H C -1.434 173.834 175.328 -0.099 0.000 1.133 315 H CA -0.716 55.303 56.048 -0.048 0.000 1.216 315 H CB 1.916 31.643 29.762 -0.059 0.000 1.497 315 H HN 0.575 nan 8.280 nan 0.000 0.500 316 I N 4.842 125.055 120.570 -0.594 0.000 2.389 316 I HA 0.081 4.256 4.170 0.009 0.000 0.288 316 I C 0.067 175.927 176.117 -0.428 0.000 0.999 316 I CA -0.970 60.088 61.300 -0.403 0.000 1.129 316 I CB 1.539 39.415 38.000 -0.207 0.000 1.288 316 I HN 0.651 nan 8.210 nan 0.000 0.444 317 N N 3.684 122.278 118.700 -0.177 0.000 2.294 317 N HA 0.030 4.776 4.740 0.009 0.000 0.248 317 N C 0.609 176.130 175.510 0.018 0.000 1.300 317 N CA -0.014 52.996 53.050 -0.066 0.000 0.925 317 N CB 0.157 38.637 38.487 -0.011 0.000 1.188 317 N HN 0.504 nan 8.380 nan 0.000 0.512 318 H N -2.487 116.604 119.070 0.035 0.000 2.561 318 H HA -0.023 4.538 4.556 0.009 0.000 0.278 318 H C 0.272 175.536 175.328 -0.106 0.000 1.014 318 H CA 0.482 56.515 56.048 -0.025 0.000 1.211 318 H CB -0.034 29.718 29.762 -0.015 0.000 1.365 318 H HN 0.518 nan 8.280 nan 0.000 0.594 319 H N 0.737 119.833 119.070 0.042 0.000 2.505 319 H HA 0.097 4.658 4.556 0.009 0.000 0.289 319 H C 0.040 175.347 175.328 -0.035 0.000 1.052 319 H CA -0.094 55.951 56.048 -0.004 0.000 1.156 319 H CB 0.313 30.060 29.762 -0.025 0.000 1.507 319 H HN 0.251 nan 8.280 nan 0.000 0.548 320 K N 1.756 122.180 120.400 0.039 0.000 3.689 320 K HA -0.210 4.115 4.320 0.009 0.000 0.276 320 K C -0.544 176.055 176.600 -0.001 0.000 0.932 320 K CA 0.479 56.788 56.287 0.037 0.000 0.758 320 K CB -0.899 31.620 32.500 0.031 0.000 1.500 320 K HN 0.549 nan 8.250 nan 0.000 0.448 321 Q N -0.175 119.527 119.800 -0.163 0.000 2.309 321 Q HA 0.208 4.553 4.340 0.009 0.000 0.273 321 Q C -0.832 174.791 176.000 -0.627 0.000 1.040 321 Q CA -0.813 54.732 55.803 -0.430 0.000 0.834 321 Q CB 2.655 31.254 28.738 -0.231 0.000 1.345 321 Q HN 0.431 nan 8.270 nan 0.000 0.414 322 C N 2.568 121.194 119.300 -1.124 0.000 2.648 322 C HA 0.146 4.611 4.460 0.009 0.000 0.419 322 C C 0.720 175.525 174.990 -0.309 0.000 1.352 322 C CA 0.384 58.955 59.018 -0.746 0.000 1.816 322 C CB -0.608 26.643 27.740 -0.815 0.000 2.598 322 C HN 0.944 nan 8.230 nan 0.000 0.598 323 D N 2.069 122.403 120.400 -0.109 0.000 2.520 323 D HA 0.164 4.809 4.640 0.009 0.000 0.223 323 D C -0.037 176.284 176.300 0.035 0.000 1.186 323 D CA 0.176 54.160 54.000 -0.028 0.000 0.821 323 D CB -0.110 40.689 40.800 -0.001 0.000 1.072 323 D HN 0.777 nan 8.370 nan 0.000 0.518 324 E N -0.384 119.871 120.200 0.091 0.000 2.311 324 E HA 0.352 4.707 4.350 0.009 0.000 0.281 324 E C -1.891 174.854 176.600 0.241 0.000 0.905 324 E CA -0.779 55.699 56.400 0.131 0.000 0.778 324 E CB 1.258 30.992 29.700 0.057 0.000 1.240 324 E HN -0.042 nan 8.360 nan 0.000 0.410 325 F N 6.093 126.106 119.950 0.106 0.000 2.531 325 F HA 0.300 4.834 4.527 0.012 0.000 0.333 325 F C -1.310 174.583 175.800 0.155 0.000 1.292 325 F CA -0.622 57.464 58.000 0.142 0.000 1.184 325 F CB 0.392 39.476 39.000 0.139 0.000 1.426 325 F HN 0.525 nan 8.300 nan 0.000 0.559 326 Y N 4.800 125.026 120.300 -0.122 0.000 2.511 326 Y HA 0.508 5.064 4.550 0.009 0.000 0.332 326 Y C -0.703 175.104 175.900 -0.155 0.000 1.177 326 Y CA -0.140 57.916 58.100 -0.073 0.000 1.422 326 Y CB 0.368 38.799 38.460 -0.049 0.000 1.271 326 Y HN 0.349 nan 8.280 nan 0.000 0.550 327 I N 4.389 124.507 120.570 -0.752 0.000 2.994 327 I HA 0.577 4.752 4.170 0.009 0.000 0.306 327 I C 0.079 175.809 176.117 -0.645 0.000 1.195 327 I CA -0.818 60.122 61.300 -0.600 0.000 1.001 327 I CB 1.635 39.530 38.000 -0.176 0.000 1.244 327 I HN 0.871 nan 8.210 nan 0.000 0.437 328 K N 0.000 120.182 120.400 -0.363 0.000 2.780 328 K HA 0.000 4.325 4.320 0.009 0.000 0.191 328 K CA 0.000 56.173 56.287 -0.190 0.000 0.838 328 K CB 0.000 32.436 32.500 -0.107 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543