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 2bwg_1_B DATA FIRST_RESID 2 DATA SEQUENCE PRIDADLKLD FKDVLLRPKR SSLKSRAEVD LERTFTFRNS KQTYSGIPII DATA SEQUENCE VANMDTVGTF EMAAVMSQHS MFTAIHKHYS LDDWKLFATN HPECLQNVAV DATA SEQUENCE SSGSGQNDLE KMTSILEAVP QVKFICLDVA NGYSEHFVEF VKLVRAKFPE DATA SEQUENCE HTIMAGNVVT GEMVEELILS GADIIKVGVG PGSVCTTRTK TGVGYPQLSA DATA SEQUENCE VIECADSAHG LKGHIISDGG CTCPGDVAKA FGAGADFVML GGMFSGHTEC DATA SEQUENCE AGEVIXXXXR KLKLFYGMSS DTAMNKHXXX VAEYRASEGK TVEVPYKGDV DATA SEQUENCE ENTILDILGG LRSTCTYVGA AKLKELSRRA TFIRVT 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.294 177.300 -0.010 0.000 1.155 2 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 2 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 3 R N 2.079 122.574 120.500 -0.009 0.000 2.404 3 R HA 0.698 5.037 4.340 -0.001 0.000 0.291 3 R C -0.666 175.627 176.300 -0.012 0.000 1.025 3 R CA -0.278 55.817 56.100 -0.008 0.000 0.991 3 R CB 0.897 31.195 30.300 -0.004 0.000 1.053 3 R HN 0.260 nan 8.270 nan 0.000 0.479 4 I N 2.669 123.231 120.570 -0.013 0.000 2.336 4 I HA 0.155 4.324 4.170 -0.001 0.000 0.292 4 I C -0.085 176.022 176.117 -0.017 0.000 0.991 4 I CA -0.834 60.455 61.300 -0.019 0.000 1.227 4 I CB 1.571 39.558 38.000 -0.021 0.000 1.366 4 I HN 0.706 nan 8.210 nan 0.000 0.466 5 D N 5.251 125.639 120.400 -0.020 0.000 2.382 5 D HA 0.100 4.739 4.640 -0.001 0.000 0.259 5 D C 0.902 177.188 176.300 -0.023 0.000 1.224 5 D CA 0.150 54.140 54.000 -0.017 0.000 0.894 5 D CB 1.708 42.498 40.800 -0.018 0.000 1.127 5 D HN 0.722 nan 8.370 nan 0.000 0.487 6 A N 4.308 127.120 122.820 -0.014 0.000 1.933 6 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 6 A C 1.096 178.669 177.584 -0.019 0.000 1.175 6 A CA 0.746 52.774 52.037 -0.014 0.000 0.628 6 A CB -0.160 18.837 19.000 -0.006 0.000 0.814 6 A HN 0.628 nan 8.150 nan 0.000 0.444 7 D N 0.203 120.593 120.400 -0.016 0.000 2.434 7 D HA 0.221 4.860 4.640 -0.001 0.000 0.252 7 D C -0.204 176.069 176.300 -0.046 0.000 1.185 7 D CA -0.196 53.791 54.000 -0.021 0.000 0.886 7 D CB 0.181 40.976 40.800 -0.007 0.000 1.148 7 D HN 0.152 nan 8.370 nan 0.000 0.483 8 L N 4.466 125.660 121.223 -0.048 0.000 2.410 8 L HA 0.224 4.564 4.340 -0.001 0.000 0.273 8 L C -0.271 176.544 176.870 -0.091 0.000 1.152 8 L CA 0.102 54.901 54.840 -0.070 0.000 0.855 8 L CB 0.444 42.471 42.059 -0.053 0.000 1.129 8 L HN 0.186 nan 8.230 nan 0.000 0.463 9 K N 6.665 126.980 120.400 -0.143 0.000 2.185 9 K HA 0.458 4.778 4.320 -0.001 0.000 0.269 9 K C -0.863 175.640 176.600 -0.162 0.000 0.987 9 K CA -0.408 55.770 56.287 -0.182 0.000 0.865 9 K CB 1.442 33.728 32.500 -0.358 0.000 1.090 9 K HN 0.613 nan 8.250 nan 0.000 0.450 10 L N 1.564 122.704 121.223 -0.137 0.000 2.334 10 L HA 0.366 4.705 4.340 -0.001 0.000 0.275 10 L C 0.718 177.483 176.870 -0.175 0.000 1.036 10 L CA -0.644 54.118 54.840 -0.129 0.000 0.807 10 L CB 0.996 42.991 42.059 -0.106 0.000 1.231 10 L HN 0.508 nan 8.230 nan 0.000 0.438 11 D N -0.116 120.183 120.400 -0.170 0.000 2.588 11 D HA 0.256 4.896 4.640 -0.001 0.000 0.268 11 D C 0.733 176.948 176.300 -0.142 0.000 1.176 11 D CA -0.377 53.463 54.000 -0.265 0.000 1.080 11 D CB 1.276 41.936 40.800 -0.232 0.000 1.186 11 D HN 0.212 nan 8.370 nan 0.000 0.619 12 F N 0.613 120.538 119.950 -0.041 0.000 2.234 12 F HA -0.053 4.474 4.527 -0.001 0.000 0.299 12 F C 2.283 178.082 175.800 -0.002 0.000 1.087 12 F CA 0.867 58.852 58.000 -0.025 0.000 1.340 12 F CB -0.559 38.441 39.000 0.000 0.000 1.031 12 F HN 0.359 nan 8.300 nan 0.000 0.500 13 K N -0.295 120.205 120.400 0.167 0.000 2.283 13 K HA -0.108 4.212 4.320 -0.001 0.000 0.202 13 K C 0.919 177.562 176.600 0.072 0.000 1.048 13 K CA 1.653 58.002 56.287 0.104 0.000 0.948 13 K CB -0.348 32.189 32.500 0.062 0.000 0.742 13 K HN 0.126 nan 8.250 nan 0.000 0.458 14 D N 1.573 122.003 120.400 0.050 0.000 2.347 14 D HA -0.018 4.622 4.640 -0.001 0.000 0.213 14 D C 0.755 177.086 176.300 0.051 0.000 0.985 14 D CA 0.703 54.720 54.000 0.028 0.000 0.879 14 D CB 0.531 41.325 40.800 -0.011 0.000 0.919 14 D HN 0.258 nan 8.370 nan 0.000 0.526 15 V N -2.116 117.852 119.914 0.090 0.000 3.102 15 V HA 0.673 4.792 4.120 -0.001 0.000 0.312 15 V C -0.787 175.425 176.094 0.196 0.000 1.135 15 V CA -1.030 61.356 62.300 0.143 0.000 1.022 15 V CB 2.570 34.472 31.823 0.131 0.000 1.056 15 V HN -0.189 nan 8.190 nan 0.000 0.436 16 L N 1.502 122.861 121.223 0.227 0.000 2.371 16 L HA 0.614 4.954 4.340 -0.001 0.000 0.262 16 L C -0.846 176.156 176.870 0.219 0.000 1.006 16 L CA -0.746 54.213 54.840 0.198 0.000 0.818 16 L CB 2.264 44.391 42.059 0.113 0.000 1.354 16 L HN 0.572 nan 8.230 nan 0.000 0.415 17 L N 2.188 123.484 121.223 0.121 0.000 2.305 17 L HA 0.419 4.758 4.340 -0.001 0.000 0.281 17 L C 0.334 177.197 176.870 -0.013 0.000 1.085 17 L CA -0.143 54.674 54.840 -0.038 0.000 0.813 17 L CB 0.875 42.887 42.059 -0.078 0.000 1.157 17 L HN 0.502 nan 8.230 nan 0.000 0.436 18 R N 5.255 125.728 120.500 -0.046 0.000 2.340 18 R HA 0.316 4.655 4.340 -0.001 0.000 0.300 18 R C -2.342 173.949 176.300 -0.015 0.000 1.069 18 R CA -1.411 54.677 56.100 -0.019 0.000 0.984 18 R CB 0.865 31.153 30.300 -0.020 0.000 1.003 18 R HN 0.308 nan 8.270 nan 0.000 0.459 19 P HA 0.212 nan 4.420 nan 0.000 0.277 19 P C -1.365 175.938 177.300 0.005 0.000 1.240 19 P CA -0.189 62.918 63.100 0.013 0.000 0.798 19 P CB 1.162 32.851 31.700 -0.020 0.000 0.979 20 K N 1.082 121.493 120.400 0.018 0.000 2.482 20 K HA 0.419 4.739 4.320 -0.001 0.000 0.257 20 K C -0.011 176.599 176.600 0.016 0.000 0.969 20 K CA -0.931 55.361 56.287 0.009 0.000 0.842 20 K CB 2.316 34.816 32.500 -0.000 0.000 1.359 20 K HN 0.297 nan 8.250 nan 0.000 0.441 21 R N 1.107 121.612 120.500 0.008 0.000 2.570 21 R HA 0.132 4.471 4.340 -0.001 0.000 0.277 21 R C 0.011 176.318 176.300 0.010 0.000 1.039 21 R CA 0.324 56.429 56.100 0.009 0.000 1.065 21 R CB 0.551 30.853 30.300 0.004 0.000 0.964 21 R HN 0.836 nan 8.270 nan 0.000 0.428 22 S N -0.213 115.495 115.700 0.014 0.000 2.672 22 S HA 0.222 4.692 4.470 -0.001 0.000 0.271 22 S C -0.182 174.423 174.600 0.008 0.000 1.171 22 S CA -0.938 57.268 58.200 0.009 0.000 0.817 22 S CB 1.859 65.067 63.200 0.012 0.000 1.150 22 S HN 0.337 nan 8.310 nan 0.000 0.478 23 S N 0.045 115.746 115.700 0.002 0.000 2.572 23 S HA 0.352 4.822 4.470 -0.001 0.000 0.228 23 S C -0.521 174.079 174.600 0.001 0.000 0.963 23 S CA -0.230 57.971 58.200 0.001 0.000 0.939 23 S CB -0.561 62.637 63.200 -0.004 0.000 0.804 23 S HN 0.475 nan 8.310 nan 0.000 0.480 24 L N 2.423 123.648 121.223 0.003 0.000 2.283 24 L HA 0.410 4.750 4.340 -0.001 0.000 0.287 24 L C 1.173 178.052 176.870 0.015 0.000 1.073 24 L CA 0.045 54.884 54.840 -0.002 0.000 0.822 24 L CB 0.114 42.164 42.059 -0.015 0.000 1.186 24 L HN 0.126 nan 8.230 nan 0.000 0.436 25 K N 2.352 122.758 120.400 0.011 0.000 2.020 25 K HA 0.158 4.478 4.320 -0.001 0.000 0.206 25 K C 0.992 177.608 176.600 0.027 0.000 1.038 25 K CA 1.309 57.611 56.287 0.025 0.000 0.947 25 K CB -0.461 32.048 32.500 0.016 0.000 0.744 25 K HN 0.700 nan 8.250 nan 0.000 0.442 26 S N -0.157 115.544 115.700 0.001 0.000 2.578 26 S HA 0.385 4.854 4.470 -0.001 0.000 0.301 26 S C 0.973 175.547 174.600 -0.045 0.000 1.091 26 S CA -0.210 57.984 58.200 -0.010 0.000 1.032 26 S CB 2.020 65.215 63.200 -0.007 0.000 1.064 26 S HN 0.545 nan 8.310 nan 0.000 0.508 27 R N 0.962 121.423 120.500 -0.065 0.000 2.148 27 R HA 0.028 4.368 4.340 -0.001 0.000 0.223 27 R C 1.744 178.000 176.300 -0.073 0.000 1.088 27 R CA 1.256 57.294 56.100 -0.103 0.000 0.985 27 R CB -1.003 29.223 30.300 -0.124 0.000 0.880 27 R HN 0.702 nan 8.270 nan 0.000 0.451 28 A N 1.380 124.172 122.820 -0.047 0.000 2.019 28 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 28 A C 2.325 179.884 177.584 -0.041 0.000 1.164 28 A CA 1.776 53.791 52.037 -0.038 0.000 0.644 28 A CB -0.787 18.198 19.000 -0.025 0.000 0.805 28 A HN 0.671 nan 8.150 nan 0.000 0.449 29 E N -0.478 119.696 120.200 -0.043 0.000 2.267 29 E HA 0.074 4.424 4.350 -0.001 0.000 0.197 29 E C 0.854 177.421 176.600 -0.055 0.000 0.998 29 E CA 1.194 57.567 56.400 -0.044 0.000 0.830 29 E CB -1.032 28.644 29.700 -0.039 0.000 0.751 29 E HN 0.406 nan 8.360 nan 0.000 0.491 30 V N 2.083 121.957 119.914 -0.067 0.000 2.508 30 V HA 0.276 4.395 4.120 -0.001 0.000 0.281 30 V C -0.239 175.808 176.094 -0.078 0.000 1.041 30 V CA -0.356 61.896 62.300 -0.080 0.000 1.016 30 V CB 1.380 33.143 31.823 -0.101 0.000 0.984 30 V HN 0.451 nan 8.190 nan 0.000 0.478 31 D N 4.057 124.406 120.400 -0.085 0.000 2.347 31 D HA 0.286 4.925 4.640 -0.001 0.000 0.235 31 D C 0.685 176.917 176.300 -0.113 0.000 1.149 31 D CA -0.095 53.851 54.000 -0.089 0.000 0.850 31 D CB 1.166 41.913 40.800 -0.090 0.000 1.061 31 D HN 0.413 nan 8.370 nan 0.000 0.487 32 L N 2.220 123.380 121.223 -0.106 0.000 2.375 32 L HA 0.132 4.471 4.340 -0.001 0.000 0.215 32 L C 1.128 177.916 176.870 -0.137 0.000 1.108 32 L CA 0.145 54.905 54.840 -0.133 0.000 0.830 32 L CB -0.109 41.893 42.059 -0.095 0.000 0.959 32 L HN 0.419 nan 8.230 nan 0.000 0.457 33 E N 1.741 121.873 120.200 -0.114 0.000 2.502 33 E HA -0.002 4.347 4.350 -0.001 0.000 0.261 33 E C -0.063 176.413 176.600 -0.206 0.000 0.974 33 E CA 0.665 56.983 56.400 -0.137 0.000 0.936 33 E CB 0.656 30.278 29.700 -0.130 0.000 0.926 33 E HN 0.145 nan 8.360 nan 0.000 0.459 34 R N 1.379 121.720 120.500 -0.265 0.000 2.750 34 R HA 0.362 4.701 4.340 -0.001 0.000 0.281 34 R C -0.980 175.009 176.300 -0.519 0.000 0.972 34 R CA -0.592 55.245 56.100 -0.439 0.000 0.912 34 R CB 2.232 32.177 30.300 -0.592 0.000 1.187 34 R HN 0.361 nan 8.270 nan 0.000 0.464 35 T N 3.290 117.510 114.554 -0.558 0.000 2.791 35 T HA 0.504 4.854 4.350 -0.001 0.000 0.288 35 T C -1.049 173.377 174.700 -0.455 0.000 0.999 35 T CA -0.301 61.554 62.100 -0.408 0.000 0.952 35 T CB 0.311 69.034 68.868 -0.241 0.000 0.938 35 T HN 0.185 nan 8.240 nan 0.000 0.444 36 F N 1.556 121.459 119.950 -0.077 0.000 2.495 36 F HA 0.500 5.026 4.527 -0.001 0.000 0.327 36 F C 0.816 176.307 175.800 -0.514 0.000 1.103 36 F CA -0.954 56.893 58.000 -0.254 0.000 0.949 36 F CB 2.027 40.781 39.000 -0.411 0.000 1.142 36 F HN 0.288 nan 8.300 nan 0.000 0.457 37 T N 4.579 119.031 114.554 -0.170 0.000 2.788 37 T HA 0.460 4.809 4.350 -0.001 0.000 0.296 37 T C -0.480 174.116 174.700 -0.174 0.000 1.009 37 T CA -0.387 61.580 62.100 -0.220 0.000 0.949 37 T CB -0.153 68.701 68.868 -0.023 0.000 0.946 37 T HN 0.096 nan 8.240 nan 0.000 0.453 38 F N 1.818 121.845 119.950 0.128 0.000 2.450 38 F HA 0.382 4.909 4.527 -0.001 0.000 0.339 38 F C 1.906 177.781 175.800 0.124 0.000 1.146 38 F CA -1.044 57.018 58.000 0.104 0.000 1.267 38 F CB 0.605 39.596 39.000 -0.013 0.000 1.178 38 F HN 0.448 nan 8.300 nan 0.000 0.585 39 R N 1.022 121.729 120.500 0.345 0.000 2.073 39 R HA -0.092 4.248 4.340 -0.001 0.000 0.229 39 R C 1.292 177.672 176.300 0.132 0.000 1.120 39 R CA 1.496 57.716 56.100 0.200 0.000 0.967 39 R CB -0.012 30.390 30.300 0.170 0.000 0.862 39 R HN 0.662 nan 8.270 nan 0.000 0.436 40 N N -0.370 118.401 118.700 0.119 0.000 2.436 40 N HA -0.075 4.664 4.740 -0.001 0.000 0.178 40 N C 1.762 177.304 175.510 0.053 0.000 1.026 40 N CA 1.285 54.371 53.050 0.060 0.000 0.880 40 N CB 0.078 38.579 38.487 0.022 0.000 1.061 40 N HN 0.220 nan 8.380 nan 0.000 0.434 41 S N 1.002 116.740 115.700 0.062 0.000 2.428 41 S HA -0.005 4.465 4.470 -0.001 0.000 0.230 41 S C 0.765 175.410 174.600 0.074 0.000 1.014 41 S CA 0.637 58.862 58.200 0.040 0.000 0.957 41 S CB 0.019 63.203 63.200 -0.028 0.000 0.784 41 S HN 0.069 nan 8.310 nan 0.000 0.499 42 K N -0.248 120.227 120.400 0.124 0.000 3.407 42 K HA -0.123 4.196 4.320 -0.001 0.000 0.312 42 K C -0.451 176.215 176.600 0.110 0.000 1.302 42 K CA 1.073 57.424 56.287 0.106 0.000 0.931 42 K CB -2.001 30.537 32.500 0.064 0.000 1.257 42 K HN 0.584 nan 8.250 nan 0.000 0.454 43 Q N 0.472 120.377 119.800 0.175 0.000 2.382 43 Q HA 0.304 4.644 4.340 -0.001 0.000 0.229 43 Q C 0.357 176.461 176.000 0.173 0.000 1.006 43 Q CA 0.322 56.233 55.803 0.180 0.000 0.916 43 Q CB 0.680 29.523 28.738 0.175 0.000 1.235 43 Q HN 0.108 nan 8.270 nan 0.000 0.512 44 T N 1.099 115.737 114.554 0.140 0.000 2.856 44 T HA 0.440 4.790 4.350 -0.001 0.000 0.283 44 T C -1.070 173.789 174.700 0.265 0.000 1.008 44 T CA -0.501 61.639 62.100 0.066 0.000 0.997 44 T CB 0.698 69.581 68.868 0.024 0.000 0.992 44 T HN 0.430 nan 8.240 nan 0.000 0.454 45 Y N 1.192 121.573 120.300 0.135 0.000 2.429 45 Y HA 0.669 5.219 4.550 -0.001 0.000 0.342 45 Y C -0.751 175.257 175.900 0.180 0.000 1.004 45 Y CA -0.714 57.615 58.100 0.383 0.000 1.075 45 Y CB 1.728 40.676 38.460 0.814 0.000 1.214 45 Y HN 0.596 nan 8.280 nan 0.000 0.455 46 S N 3.306 118.633 115.700 -0.622 0.000 2.557 46 S HA 0.890 5.359 4.470 -0.001 0.000 0.291 46 S C -0.576 173.458 174.600 -0.944 0.000 1.116 46 S CA -0.093 57.674 58.200 -0.722 0.000 0.992 46 S CB 1.426 64.442 63.200 -0.307 0.000 1.028 46 S HN 1.275 nan 8.310 nan 0.000 0.484 47 G N 1.583 109.923 108.800 -0.767 0.000 2.315 47 G HA2 0.332 4.292 3.960 -0.001 0.000 0.294 47 G HA3 0.332 4.292 3.960 -0.001 0.000 0.294 47 G C -1.762 173.149 174.900 0.017 0.000 1.300 47 G CA -0.926 44.023 45.100 -0.252 0.000 0.843 47 G HN 0.639 nan 8.290 nan 0.000 0.527 48 I N 2.459 123.126 120.570 0.162 0.000 2.363 48 I HA 0.235 4.405 4.170 -0.001 0.000 0.292 48 I C -1.535 174.798 176.117 0.360 0.000 1.075 48 I CA -1.623 59.784 61.300 0.178 0.000 1.333 48 I CB 1.671 39.761 38.000 0.149 0.000 1.415 48 I HN 0.165 nan 8.210 nan 0.000 0.502 49 P HA 0.186 nan 4.420 nan 0.000 0.237 49 P C -0.288 177.349 177.300 0.562 0.000 1.723 49 P CA 0.414 63.755 63.100 0.400 0.000 0.882 49 P CB -0.335 31.409 31.700 0.074 0.000 1.810 50 I N 1.362 122.238 120.570 0.511 0.000 2.378 50 I HA 0.397 4.566 4.170 -0.001 0.000 0.291 50 I C 0.415 176.791 176.117 0.431 0.000 0.992 50 I CA -1.069 60.514 61.300 0.471 0.000 1.154 50 I CB 2.014 40.274 38.000 0.433 0.000 1.315 50 I HN -0.137 nan 8.210 nan 0.000 0.448 51 I N 6.277 127.072 120.570 0.374 0.000 2.433 51 I HA 0.323 4.492 4.170 -0.001 0.000 0.292 51 I C -0.163 176.134 176.117 0.300 0.000 1.001 51 I CA -0.999 60.493 61.300 0.320 0.000 1.119 51 I CB 2.088 40.196 38.000 0.180 0.000 1.289 51 I HN 0.160 nan 8.210 nan 0.000 0.438 52 V N 5.285 125.315 119.914 0.193 0.000 2.555 52 V HA 0.308 4.428 4.120 -0.001 0.000 0.286 52 V C 0.896 177.086 176.094 0.160 0.000 1.044 52 V CA -0.583 61.804 62.300 0.146 0.000 1.026 52 V CB 0.945 32.681 31.823 -0.146 0.000 0.981 52 V HN 0.867 nan 8.190 nan 0.000 0.480 53 A N 4.339 127.275 122.820 0.193 0.000 2.466 53 A HA 0.237 4.556 4.320 -0.001 0.000 0.238 53 A C 0.938 178.587 177.584 0.108 0.000 1.074 53 A CA -0.401 51.717 52.037 0.135 0.000 0.774 53 A CB -0.069 19.014 19.000 0.137 0.000 1.015 53 A HN 0.998 nan 8.150 nan 0.000 0.498 54 N N 1.970 120.718 118.700 0.080 0.000 2.906 54 N HA 0.089 4.828 4.740 -0.001 0.000 0.282 54 N C -0.376 175.188 175.510 0.091 0.000 1.293 54 N CA 0.317 53.419 53.050 0.087 0.000 1.059 54 N CB -0.610 37.931 38.487 0.090 0.000 1.388 54 N HN 0.612 nan 8.380 nan 0.000 0.533 55 M N -0.691 118.965 119.600 0.093 0.000 2.471 55 M HA 0.214 4.693 4.480 -0.001 0.000 0.309 55 M C 0.807 177.128 176.300 0.035 0.000 1.186 55 M CA -0.730 54.600 55.300 0.051 0.000 1.008 55 M CB 0.971 33.604 32.600 0.055 0.000 1.551 55 M HN -0.077 nan 8.290 nan 0.000 0.477 56 D N 0.653 120.982 120.400 -0.118 0.000 2.149 56 D HA -0.125 4.515 4.640 -0.001 0.000 0.198 56 D C 1.830 178.015 176.300 -0.191 0.000 0.990 56 D CA 2.066 55.893 54.000 -0.288 0.000 0.839 56 D CB 0.084 40.769 40.800 -0.192 0.000 0.948 56 D HN 0.793 nan 8.370 nan 0.000 0.460 57 T N -1.750 112.707 114.554 -0.163 0.000 3.031 57 T HA 0.003 4.352 4.350 -0.001 0.000 0.254 57 T C 2.092 176.835 174.700 0.071 0.000 1.060 57 T CA 0.874 62.952 62.100 -0.038 0.000 1.135 57 T CB -0.121 68.735 68.868 -0.021 0.000 0.896 57 T HN 0.103 nan 8.240 nan 0.000 0.472 58 V N -1.031 118.951 119.914 0.114 0.000 3.085 58 V HA 0.538 4.658 4.120 -0.001 0.000 0.245 58 V C 1.814 177.933 176.094 0.043 0.000 1.114 58 V CA 0.599 62.963 62.300 0.107 0.000 1.108 58 V CB -0.837 31.094 31.823 0.180 0.000 0.798 58 V HN 0.428 nan 8.190 nan 0.000 0.471 59 G N 2.961 111.802 108.800 0.068 0.000 3.541 59 G HA2 0.425 4.384 3.960 -0.001 0.000 0.253 59 G HA3 0.425 4.384 3.960 -0.001 0.000 0.253 59 G C 0.363 175.197 174.900 -0.110 0.000 1.017 59 G CA 0.617 45.715 45.100 -0.002 0.000 1.832 59 G HN 0.749 nan 8.290 nan 0.000 0.649 60 T N -3.041 111.434 114.554 -0.132 0.000 2.952 60 T HA 0.509 4.859 4.350 -0.001 0.000 0.286 60 T C 0.912 175.376 174.700 -0.393 0.000 1.024 60 T CA -0.774 61.210 62.100 -0.192 0.000 1.029 60 T CB 1.272 70.136 68.868 -0.007 0.000 1.094 60 T HN -0.071 nan 8.240 nan 0.000 0.515 61 F N 0.581 120.257 119.950 -0.457 0.000 2.234 61 F HA 0.121 4.648 4.527 -0.001 0.000 0.299 61 F C 2.390 177.923 175.800 -0.444 0.000 1.087 61 F CA 0.844 58.303 58.000 -0.902 0.000 1.340 61 F CB -1.018 37.200 39.000 -1.303 0.000 1.031 61 F HN 0.594 nan 8.300 nan 0.000 0.500 62 E N -0.534 119.624 120.200 -0.070 0.000 2.106 62 E HA -0.212 4.138 4.350 -0.001 0.000 0.192 62 E C 2.128 178.702 176.600 -0.044 0.000 0.984 62 E CA 1.068 57.450 56.400 -0.029 0.000 0.806 62 E CB -0.423 29.291 29.700 0.023 0.000 0.750 62 E HN 0.225 nan 8.360 nan 0.000 0.458 63 M N 0.232 119.786 119.600 -0.077 0.000 2.132 63 M HA -0.051 4.428 4.480 -0.001 0.000 0.263 63 M C 2.010 178.233 176.300 -0.128 0.000 1.065 63 M CA 1.591 56.822 55.300 -0.115 0.000 1.122 63 M CB -0.302 32.210 32.600 -0.146 0.000 1.365 63 M HN 0.142 nan 8.290 nan 0.000 0.411 64 A N -0.454 122.290 122.820 -0.128 0.000 1.933 64 A HA -0.025 4.294 4.320 -0.001 0.000 0.218 64 A C 2.301 179.902 177.584 0.028 0.000 1.175 64 A CA 1.903 53.896 52.037 -0.074 0.000 0.628 64 A CB -1.294 17.656 19.000 -0.083 0.000 0.814 64 A HN 0.590 nan 8.150 nan 0.000 0.444 65 A N -0.801 122.044 122.820 0.042 0.000 1.969 65 A HA 0.065 4.384 4.320 -0.001 0.000 0.218 65 A C 2.183 179.815 177.584 0.080 0.000 1.169 65 A CA 1.710 53.794 52.037 0.077 0.000 0.635 65 A CB -0.611 18.389 19.000 -0.000 0.000 0.810 65 A HN 0.358 nan 8.150 nan 0.000 0.445 66 V N -0.279 119.662 119.914 0.044 0.000 2.407 66 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 66 V C 2.609 178.770 176.094 0.111 0.000 1.041 66 V CA 1.630 63.973 62.300 0.072 0.000 1.040 66 V CB -0.528 31.305 31.823 0.017 0.000 0.671 66 V HN 0.477 nan 8.190 nan 0.000 0.455 67 M N -0.220 119.384 119.600 0.008 0.000 2.159 67 M HA -0.142 4.338 4.480 -0.001 0.000 0.263 67 M C 2.486 178.847 176.300 0.102 0.000 1.063 67 M CA 1.857 57.161 55.300 0.007 0.000 1.110 67 M CB -1.387 31.153 32.600 -0.100 0.000 1.374 67 M HN 0.447 nan 8.290 nan 0.000 0.411 68 S N 0.127 115.872 115.700 0.075 0.000 2.382 68 S HA -0.174 4.295 4.470 -0.001 0.000 0.228 68 S C 1.823 176.467 174.600 0.073 0.000 1.027 68 S CA 1.217 59.462 58.200 0.076 0.000 0.991 68 S CB -0.064 63.173 63.200 0.062 0.000 0.823 68 S HN 0.536 nan 8.310 nan 0.000 0.469 69 Q N -0.407 119.437 119.800 0.074 0.000 2.181 69 Q HA -0.104 4.236 4.340 -0.001 0.000 0.205 69 Q C 1.131 177.058 176.000 -0.121 0.000 0.980 69 Q CA 1.369 57.161 55.803 -0.019 0.000 0.862 69 Q CB -0.189 28.527 28.738 -0.035 0.000 0.905 69 Q HN 0.722 nan 8.270 nan 0.000 0.429 70 H N -0.958 118.127 119.070 0.025 0.000 2.519 70 H HA 0.220 4.776 4.556 -0.001 0.000 0.289 70 H C 0.243 175.601 175.328 0.051 0.000 1.040 70 H CA 0.138 56.206 56.048 0.034 0.000 1.165 70 H CB 0.653 30.440 29.762 0.041 0.000 1.462 70 H HN 0.109 nan 8.280 nan 0.000 0.555 71 S N 0.600 116.377 115.700 0.128 0.000 3.521 71 S HA -0.203 4.267 4.470 -0.001 0.000 0.328 71 S C 0.413 175.136 174.600 0.206 0.000 1.165 71 S CA 0.578 58.852 58.200 0.122 0.000 0.941 71 S CB -1.439 61.799 63.200 0.063 0.000 0.951 71 S HN 0.431 nan 8.310 nan 0.000 0.539 72 M N -0.223 119.510 119.600 0.222 0.000 2.573 72 M HA 0.696 5.175 4.480 -0.001 0.000 0.309 72 M C -0.029 176.427 176.300 0.260 0.000 1.202 72 M CA -0.428 55.036 55.300 0.272 0.000 0.975 72 M CB 0.918 33.645 32.600 0.211 0.000 1.600 72 M HN 0.236 nan 8.290 nan 0.000 0.479 73 F N -0.211 119.832 119.950 0.155 0.000 2.432 73 F HA 0.543 5.070 4.527 -0.001 0.000 0.329 73 F C -0.499 175.307 175.800 0.010 0.000 1.076 73 F CA -0.110 57.940 58.000 0.083 0.000 1.018 73 F CB 1.571 40.599 39.000 0.046 0.000 1.201 73 F HN 0.363 nan 8.300 nan 0.000 0.489 74 T N 3.879 118.283 114.554 -0.251 0.000 2.881 74 T HA 0.607 4.956 4.350 -0.001 0.000 0.291 74 T C -0.848 173.838 174.700 -0.024 0.000 0.990 74 T CA -0.582 61.459 62.100 -0.100 0.000 0.976 74 T CB 1.281 70.039 68.868 -0.184 0.000 0.970 74 T HN 0.717 nan 8.240 nan 0.000 0.438 75 A N 4.673 127.580 122.820 0.144 0.000 2.279 75 A HA 0.600 4.919 4.320 -0.001 0.000 0.306 75 A C 0.275 177.903 177.584 0.073 0.000 1.300 75 A CA -0.618 51.519 52.037 0.167 0.000 0.925 75 A CB -0.155 18.944 19.000 0.165 0.000 1.152 75 A HN 0.754 nan 8.150 nan 0.000 0.544 76 I N 3.993 124.608 120.570 0.074 0.000 2.496 76 I HA 0.084 4.254 4.170 -0.001 0.000 0.285 76 I C 0.988 177.106 176.117 0.001 0.000 1.080 76 I CA -0.106 61.156 61.300 -0.064 0.000 1.404 76 I CB 0.297 38.253 38.000 -0.073 0.000 1.403 76 I HN 0.900 nan 8.210 nan 0.000 0.539 77 H N 5.588 124.638 119.070 -0.034 0.000 2.852 77 H HA 0.055 4.611 4.556 -0.001 0.000 0.362 77 H C 0.758 176.033 175.328 -0.089 0.000 1.122 77 H CA -0.395 55.610 56.048 -0.071 0.000 1.419 77 H CB 0.286 29.970 29.762 -0.130 0.000 1.401 77 H HN 0.567 nan 8.280 nan 0.000 0.609 78 K N 1.248 121.617 120.400 -0.052 0.000 2.505 78 K HA -0.024 4.296 4.320 -0.001 0.000 0.192 78 K C -0.184 176.268 176.600 -0.246 0.000 1.025 78 K CA 0.526 56.712 56.287 -0.167 0.000 1.086 78 K CB -0.108 32.231 32.500 -0.269 0.000 0.840 78 K HN 0.790 nan 8.250 nan 0.000 0.514 79 H N -0.915 118.279 119.070 0.207 0.000 2.586 79 H HA 0.154 4.710 4.556 -0.001 0.000 0.273 79 H C -0.634 174.792 175.328 0.162 0.000 0.997 79 H CA -0.599 55.471 56.048 0.036 0.000 1.177 79 H CB 0.113 29.667 29.762 -0.347 0.000 1.471 79 H HN 0.061 nan 8.280 nan 0.000 0.538 80 Y N 2.006 122.495 120.300 0.315 0.000 2.411 80 Y HA 0.047 4.596 4.550 -0.001 0.000 0.333 80 Y C 1.108 177.210 175.900 0.336 0.000 1.186 80 Y CA -0.858 57.392 58.100 0.250 0.000 1.381 80 Y CB 0.651 39.126 38.460 0.024 0.000 1.273 80 Y HN 0.112 nan 8.280 nan 0.000 0.546 81 S N 2.778 118.779 115.700 0.500 0.000 2.614 81 S HA 0.092 4.561 4.470 -0.001 0.000 0.265 81 S C 1.054 175.912 174.600 0.429 0.000 1.303 81 S CA -0.797 57.624 58.200 0.369 0.000 1.000 81 S CB 0.773 64.136 63.200 0.271 0.000 0.935 81 S HN 0.722 nan 8.310 nan 0.000 0.551 82 L N 1.009 122.407 121.223 0.291 0.000 2.043 82 L HA -0.115 4.224 4.340 -0.001 0.000 0.212 82 L C 1.906 178.929 176.870 0.255 0.000 1.075 82 L CA 2.103 57.091 54.840 0.248 0.000 0.752 82 L CB -1.212 40.929 42.059 0.136 0.000 0.891 82 L HN 0.809 nan 8.230 nan 0.000 0.432 83 D N -0.334 120.188 120.400 0.203 0.000 2.144 83 D HA -0.187 4.452 4.640 -0.001 0.000 0.199 83 D C 1.673 178.068 176.300 0.158 0.000 0.984 83 D CA 1.539 55.634 54.000 0.158 0.000 0.834 83 D CB -0.112 40.765 40.800 0.128 0.000 0.955 83 D HN 0.476 nan 8.370 nan 0.000 0.465 84 D N -0.159 120.366 120.400 0.208 0.000 2.117 84 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 84 D C 1.991 178.255 176.300 -0.060 0.000 0.987 84 D CA 0.672 54.746 54.000 0.124 0.000 0.829 84 D CB -0.472 40.478 40.800 0.251 0.000 0.961 84 D HN 0.368 nan 8.370 nan 0.000 0.460 85 W N 1.531 122.843 121.300 0.020 0.000 2.381 85 W HA -0.029 4.631 4.660 -0.001 0.000 0.301 85 W C 2.529 179.005 176.519 -0.071 0.000 1.205 85 W CA 0.696 58.003 57.345 -0.064 0.000 1.285 85 W CB -0.161 29.348 29.460 0.082 0.000 1.133 85 W HN -0.071 nan 8.180 nan 0.000 0.521 86 K N -0.211 120.319 120.400 0.216 0.000 2.044 86 K HA -0.233 4.087 4.320 -0.001 0.000 0.210 86 K C 1.909 178.526 176.600 0.027 0.000 1.049 86 K CA 1.729 58.083 56.287 0.111 0.000 0.927 86 K CB -0.877 31.679 32.500 0.095 0.000 0.713 86 K HN 0.053 nan 8.250 nan 0.000 0.443 87 L N 0.329 121.552 121.223 0.000 0.000 2.083 87 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 87 L C 2.029 178.846 176.870 -0.088 0.000 1.083 87 L CA 1.451 56.270 54.840 -0.035 0.000 0.752 87 L CB -0.414 41.635 42.059 -0.017 0.000 0.899 87 L HN 0.092 nan 8.230 nan 0.000 0.433 88 F N 0.007 119.699 119.950 -0.429 0.000 2.186 88 F HA -0.076 4.450 4.527 -0.001 0.000 0.299 88 F C 2.249 177.874 175.800 -0.291 0.000 1.090 88 F CA 1.127 58.771 58.000 -0.593 0.000 1.307 88 F CB -0.535 37.525 39.000 -1.566 0.000 1.019 88 F HN 0.126 nan 8.300 nan 0.000 0.489 89 A N -0.712 121.976 122.820 -0.220 0.000 1.930 89 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 89 A C 2.219 179.695 177.584 -0.180 0.000 1.175 89 A CA 2.121 54.053 52.037 -0.177 0.000 0.627 89 A CB -1.383 17.619 19.000 0.003 0.000 0.815 89 A HN 0.395 nan 8.150 nan 0.000 0.443 90 T N 0.565 115.041 114.554 -0.129 0.000 2.708 90 T HA -0.116 4.233 4.350 -0.001 0.000 0.266 90 T C 1.743 176.345 174.700 -0.163 0.000 1.037 90 T CA 1.723 63.758 62.100 -0.110 0.000 1.146 90 T CB -0.302 68.526 68.868 -0.068 0.000 0.865 90 T HN 0.493 nan 8.240 nan 0.000 0.435 91 N N 0.090 118.672 118.700 -0.197 0.000 2.409 91 N HA 0.016 4.755 4.740 -0.001 0.000 0.174 91 N C 0.336 175.523 175.510 -0.538 0.000 1.037 91 N CA 0.671 53.562 53.050 -0.265 0.000 0.898 91 N CB 0.242 38.658 38.487 -0.117 0.000 1.010 91 N HN 0.499 nan 8.380 nan 0.000 0.445 92 H N -0.554 118.196 119.070 -0.532 0.000 2.535 92 H HA 0.229 4.785 4.556 -0.001 0.000 0.232 92 H C -1.719 173.261 175.328 -0.580 0.000 1.405 92 H CA -1.153 54.524 56.048 -0.619 0.000 1.224 92 H CB 1.583 30.755 29.762 -0.984 0.000 1.763 92 H HN 0.095 nan 8.280 nan 0.000 0.529 93 P HA -0.173 nan 4.420 nan 0.000 0.218 93 P C 1.715 178.943 177.300 -0.120 0.000 1.149 93 P CA 1.029 64.019 63.100 -0.184 0.000 0.817 93 P CB 0.345 31.968 31.700 -0.129 0.000 0.785 94 E N -0.322 119.811 120.200 -0.112 0.000 2.333 94 E HA -0.146 4.204 4.350 -0.001 0.000 0.198 94 E C 1.206 177.792 176.600 -0.024 0.000 1.007 94 E CA 1.076 57.443 56.400 -0.055 0.000 0.845 94 E CB -1.408 28.261 29.700 -0.051 0.000 0.766 94 E HN 0.230 nan 8.360 nan 0.000 0.507 95 C N 0.693 119.962 119.300 -0.051 0.000 2.533 95 C HA 0.243 4.702 4.460 -0.001 0.000 0.272 95 C C 2.658 177.687 174.990 0.065 0.000 1.371 95 C CA -0.290 58.739 59.018 0.019 0.000 1.758 95 C CB -0.904 26.877 27.740 0.069 0.000 1.972 95 C HN 0.367 nan 8.230 nan 0.000 0.522 96 L N 1.761 123.015 121.223 0.051 0.000 2.191 96 L HA -0.229 4.111 4.340 -0.001 0.000 0.212 96 L C 2.872 179.843 176.870 0.168 0.000 1.103 96 L CA 1.619 56.547 54.840 0.147 0.000 0.769 96 L CB -0.705 41.421 42.059 0.112 0.000 0.908 96 L HN 0.575 nan 8.230 nan 0.000 0.438 97 Q N -0.878 119.009 119.800 0.144 0.000 2.369 97 Q HA -0.093 4.246 4.340 -0.001 0.000 0.206 97 Q C 0.910 177.038 176.000 0.212 0.000 0.963 97 Q CA 1.009 56.947 55.803 0.225 0.000 0.894 97 Q CB -0.133 28.725 28.738 0.200 0.000 0.965 97 Q HN 0.447 nan 8.270 nan 0.000 0.475 98 N N 1.090 119.785 118.700 -0.009 0.000 2.275 98 N HA 0.146 4.886 4.740 -0.001 0.000 0.236 98 N C -0.615 174.234 175.510 -1.103 0.000 1.154 98 N CA 0.254 53.089 53.050 -0.358 0.000 0.866 98 N CB 1.736 40.163 38.487 -0.101 0.000 1.093 98 N HN 0.219 nan 8.380 nan 0.000 0.515 99 V N -2.558 116.918 119.914 -0.730 0.000 2.914 99 V HA 0.976 5.095 4.120 -0.001 0.000 0.314 99 V C -0.555 175.482 176.094 -0.096 0.000 1.084 99 V CA -1.235 60.759 62.300 -0.510 0.000 0.963 99 V CB 1.772 33.630 31.823 0.058 0.000 1.025 99 V HN -0.003 nan 8.190 nan 0.000 0.432 100 A N 2.318 125.245 122.820 0.179 0.000 2.365 100 A HA 0.854 5.173 4.320 -0.001 0.000 0.318 100 A C -0.618 177.172 177.584 0.343 0.000 1.091 100 A CA -0.730 51.544 52.037 0.394 0.000 0.763 100 A CB 1.905 21.192 19.000 0.478 0.000 1.248 100 A HN 1.665 nan 8.150 nan 0.000 0.442 101 V N 1.798 121.824 119.914 0.187 0.000 2.607 101 V HA 0.567 4.687 4.120 -0.001 0.000 0.289 101 V C 0.160 176.291 176.094 0.062 0.000 1.053 101 V CA 0.080 62.397 62.300 0.028 0.000 0.996 101 V CB 1.651 33.231 31.823 -0.405 0.000 0.995 101 V HN 0.948 nan 8.190 nan 0.000 0.476 102 S N 4.154 119.914 115.700 0.100 0.000 2.501 102 S HA 0.706 5.176 4.470 -0.001 0.000 0.301 102 S C -0.611 174.035 174.600 0.077 0.000 1.096 102 S CA -0.460 57.813 58.200 0.122 0.000 1.063 102 S CB 1.686 64.990 63.200 0.172 0.000 1.042 102 S HN 0.889 nan 8.310 nan 0.000 0.494 103 S N 1.118 116.894 115.700 0.128 0.000 2.536 103 S HA 0.716 5.186 4.470 -0.001 0.000 0.271 103 S C 0.159 174.849 174.600 0.149 0.000 1.134 103 S CA -0.583 57.669 58.200 0.087 0.000 0.897 103 S CB 1.064 64.349 63.200 0.142 0.000 1.094 103 S HN 0.876 nan 8.310 nan 0.000 0.473 104 G N 1.160 109.902 108.800 -0.098 0.000 2.588 104 G HA2 0.353 4.313 3.960 -0.001 0.000 0.278 104 G HA3 0.353 4.313 3.960 -0.001 0.000 0.278 104 G C 0.928 175.731 174.900 -0.162 0.000 1.307 104 G CA 0.162 45.193 45.100 -0.116 0.000 1.016 104 G HN 1.173 nan 8.290 nan 0.000 0.503 105 S N -1.121 114.352 115.700 -0.379 0.000 2.605 105 S HA 0.298 4.768 4.470 -0.001 0.000 0.217 105 S C 1.126 175.366 174.600 -0.600 0.000 0.958 105 S CA 0.222 57.781 58.200 -1.068 0.000 0.919 105 S CB -0.262 62.469 63.200 -0.782 0.000 0.780 105 S HN 0.877 nan 8.310 nan 0.000 0.507 106 G N 0.659 109.291 108.800 -0.281 0.000 2.569 106 G HA2 0.266 4.226 3.960 -0.001 0.000 0.249 106 G HA3 0.266 4.226 3.960 -0.001 0.000 0.249 106 G C 0.349 175.230 174.900 -0.032 0.000 1.216 106 G CA -0.459 44.565 45.100 -0.127 0.000 0.845 106 G HN 0.416 nan 8.290 nan 0.000 0.568 107 Q N 0.344 120.152 119.800 0.013 0.000 2.084 107 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 107 Q C 2.078 178.109 176.000 0.052 0.000 0.978 107 Q CA 1.579 57.417 55.803 0.058 0.000 0.844 107 Q CB -0.076 28.690 28.738 0.046 0.000 0.898 107 Q HN 0.666 nan 8.270 nan 0.000 0.426 108 N N 0.778 119.491 118.700 0.022 0.000 2.188 108 N HA -0.133 4.606 4.740 -0.001 0.000 0.184 108 N C 1.201 176.723 175.510 0.019 0.000 1.018 108 N CA 1.411 54.473 53.050 0.020 0.000 0.858 108 N CB -0.252 38.240 38.487 0.008 0.000 0.989 108 N HN 0.295 nan 8.380 nan 0.000 0.426 109 D N 1.003 121.404 120.400 0.001 0.000 2.117 109 D HA -0.103 4.536 4.640 -0.001 0.000 0.197 109 D C 2.022 178.358 176.300 0.059 0.000 0.987 109 D CA 0.395 54.392 54.000 -0.005 0.000 0.829 109 D CB -0.320 40.444 40.800 -0.059 0.000 0.961 109 D HN 0.087 nan 8.370 nan 0.000 0.460 110 L N 1.111 122.411 121.223 0.130 0.000 2.046 110 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 110 L C 1.872 178.816 176.870 0.125 0.000 1.077 110 L CA 1.739 56.697 54.840 0.197 0.000 0.747 110 L CB -0.398 41.836 42.059 0.291 0.000 0.896 110 L HN -0.001 nan 8.230 nan 0.000 0.432 111 E N -0.655 119.598 120.200 0.088 0.000 2.051 111 E HA -0.271 4.079 4.350 -0.001 0.000 0.192 111 E C 2.208 178.832 176.600 0.040 0.000 0.991 111 E CA 1.409 57.847 56.400 0.063 0.000 0.799 111 E CB -0.155 29.574 29.700 0.048 0.000 0.748 111 E HN 0.411 nan 8.360 nan 0.000 0.449 112 K N 0.549 120.965 120.400 0.027 0.000 2.057 112 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 112 K C 2.248 178.819 176.600 -0.049 0.000 1.049 112 K CA 1.124 57.414 56.287 0.006 0.000 0.931 112 K CB -0.085 32.425 32.500 0.017 0.000 0.714 112 K HN 0.111 nan 8.250 nan 0.000 0.440 113 M N 0.405 119.967 119.600 -0.063 0.000 2.086 113 M HA -0.191 4.288 4.480 -0.001 0.000 0.261 113 M C 1.763 177.948 176.300 -0.192 0.000 1.067 113 M CA 1.824 57.026 55.300 -0.164 0.000 1.116 113 M CB -0.215 32.303 32.600 -0.135 0.000 1.348 113 M HN 0.070 nan 8.290 nan 0.000 0.407 114 T N 0.710 115.240 114.554 -0.040 0.000 2.665 114 T HA -0.177 4.173 4.350 -0.001 0.000 0.268 114 T C 1.849 176.549 174.700 0.001 0.000 1.035 114 T CA 2.197 64.342 62.100 0.076 0.000 1.151 114 T CB -0.531 68.453 68.868 0.194 0.000 0.862 114 T HN 0.735 nan 8.240 nan 0.000 0.438 115 S N 1.116 116.808 115.700 -0.012 0.000 2.382 115 S HA -0.033 4.436 4.470 -0.001 0.000 0.228 115 S C 2.087 176.655 174.600 -0.053 0.000 1.027 115 S CA 0.861 59.054 58.200 -0.011 0.000 0.991 115 S CB -0.755 62.450 63.200 0.008 0.000 0.823 115 S HN 0.498 nan 8.310 nan 0.000 0.469 116 I N 1.455 121.942 120.570 -0.139 0.000 2.179 116 I HA -0.136 4.034 4.170 -0.001 0.000 0.242 116 I C 2.476 178.460 176.117 -0.221 0.000 1.088 116 I CA 1.267 62.419 61.300 -0.246 0.000 1.357 116 I CB -0.366 37.289 38.000 -0.574 0.000 1.051 116 I HN 0.271 nan 8.210 nan 0.000 0.409 117 L N 0.086 121.157 121.223 -0.254 0.000 2.093 117 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 117 L C 2.421 179.265 176.870 -0.042 0.000 1.085 117 L CA 1.397 56.117 54.840 -0.201 0.000 0.755 117 L CB -0.548 41.238 42.059 -0.455 0.000 0.904 117 L HN 0.267 nan 8.230 nan 0.000 0.435 118 E N 0.102 120.294 120.200 -0.014 0.000 2.107 118 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 118 E C 2.248 178.867 176.600 0.033 0.000 0.982 118 E CA 1.027 57.451 56.400 0.040 0.000 0.809 118 E CB -0.101 29.629 29.700 0.050 0.000 0.756 118 E HN 0.478 nan 8.360 nan 0.000 0.459 119 A N 0.753 123.583 122.820 0.016 0.000 2.016 119 A HA 0.003 4.323 4.320 -0.001 0.000 0.217 119 A C 1.142 178.753 177.584 0.045 0.000 1.162 119 A CA 0.567 52.623 52.037 0.032 0.000 0.662 119 A CB 0.497 19.520 19.000 0.038 0.000 0.812 119 A HN 0.072 nan 8.150 nan 0.000 0.450 120 V N 0.359 120.296 119.914 0.039 0.000 2.383 120 V HA 0.215 4.335 4.120 -0.001 0.000 0.261 120 V C -2.326 173.811 176.094 0.073 0.000 0.987 120 V CA -0.843 61.499 62.300 0.070 0.000 0.853 120 V CB 1.124 33.025 31.823 0.129 0.000 1.095 120 V HN 0.177 nan 8.190 nan 0.000 0.461 121 P HA -0.071 nan 4.420 nan 0.000 0.228 121 P C 1.256 178.600 177.300 0.073 0.000 1.151 121 P CA 0.844 63.994 63.100 0.083 0.000 0.770 121 P CB 0.337 32.075 31.700 0.063 0.000 0.786 122 Q N -1.008 118.840 119.800 0.080 0.000 2.378 122 Q HA 0.016 4.355 4.340 -0.001 0.000 0.205 122 Q C 0.427 176.506 176.000 0.132 0.000 0.954 122 Q CA 0.500 56.355 55.803 0.087 0.000 0.901 122 Q CB -0.406 28.379 28.738 0.078 0.000 0.981 122 Q HN 0.096 nan 8.270 nan 0.000 0.483 123 V N 2.153 122.162 119.914 0.158 0.000 2.405 123 V HA 0.063 4.183 4.120 -0.001 0.000 0.264 123 V C 0.629 176.841 176.094 0.197 0.000 1.048 123 V CA 0.135 62.563 62.300 0.213 0.000 0.966 123 V CB 0.965 32.889 31.823 0.170 0.000 1.015 123 V HN 0.150 nan 8.190 nan 0.000 0.477 124 K N 4.246 124.785 120.400 0.231 0.000 2.438 124 K HA 0.363 4.682 4.320 -0.001 0.000 0.205 124 K C -0.641 175.932 176.600 -0.045 0.000 1.033 124 K CA 0.145 56.427 56.287 -0.009 0.000 1.089 124 K CB 0.545 33.018 32.500 -0.045 0.000 0.857 124 K HN 0.515 nan 8.250 nan 0.000 0.522 125 F N 0.484 120.530 119.950 0.160 0.000 2.529 125 F HA 0.486 5.012 4.527 -0.001 0.000 0.320 125 F C 0.026 175.859 175.800 0.054 0.000 1.118 125 F CA -0.924 57.136 58.000 0.099 0.000 0.915 125 F CB 1.690 40.832 39.000 0.236 0.000 1.161 125 F HN -0.273 nan 8.300 nan 0.000 0.445 126 I N 2.720 123.360 120.570 0.116 0.000 2.474 126 I HA 0.354 4.524 4.170 -0.001 0.000 0.294 126 I C -1.051 175.099 176.117 0.055 0.000 1.005 126 I CA -0.686 60.624 61.300 0.017 0.000 1.113 126 I CB 1.878 39.804 38.000 -0.123 0.000 1.289 126 I HN 0.517 nan 8.210 nan 0.000 0.436 127 C N 7.800 127.149 119.300 0.082 0.000 2.271 127 C HA 0.592 5.052 4.460 -0.001 0.000 0.323 127 C C -0.245 174.839 174.990 0.156 0.000 1.245 127 C CA -0.526 58.550 59.018 0.097 0.000 1.548 127 C CB -0.526 27.277 27.740 0.105 0.000 2.214 127 C HN 0.592 nan 8.230 nan 0.000 0.477 128 L N 6.108 127.452 121.223 0.201 0.000 2.307 128 L HA 0.655 4.995 4.340 -0.001 0.000 0.284 128 L C -0.639 176.430 176.870 0.332 0.000 1.023 128 L CA -0.076 54.981 54.840 0.361 0.000 0.810 128 L CB 1.412 43.769 42.059 0.496 0.000 1.231 128 L HN 0.554 nan 8.230 nan 0.000 0.423 129 D N 2.188 122.757 120.400 0.282 0.000 2.947 129 D HA 0.573 5.212 4.640 -0.001 0.000 0.224 129 D C -0.907 175.383 176.300 -0.018 0.000 1.230 129 D CA -0.085 53.934 54.000 0.032 0.000 0.871 129 D CB 3.118 43.838 40.800 -0.134 0.000 1.671 129 D HN 0.277 nan 8.370 nan 0.000 0.507 130 V N -1.699 118.016 119.914 -0.332 0.000 3.141 130 V HA 0.849 4.968 4.120 -0.001 0.000 0.312 130 V C 0.951 176.918 176.094 -0.213 0.000 1.157 130 V CA -0.589 61.532 62.300 -0.300 0.000 1.041 130 V CB 1.383 32.838 31.823 -0.613 0.000 1.071 130 V HN 0.537 nan 8.190 nan 0.000 0.441 131 A N 0.887 123.633 122.820 -0.123 0.000 1.898 131 A HA 0.038 4.357 4.320 -0.001 0.000 0.216 131 A C 1.241 178.777 177.584 -0.080 0.000 1.181 131 A CA 2.053 54.041 52.037 -0.081 0.000 0.620 131 A CB -0.639 18.332 19.000 -0.047 0.000 0.819 131 A HN 1.013 nan 8.150 nan 0.000 0.442 132 N N -0.179 118.468 118.700 -0.089 0.000 2.800 132 N HA 0.338 5.077 4.740 -0.001 0.000 0.240 132 N C 0.723 176.224 175.510 -0.016 0.000 1.096 132 N CA 0.271 53.315 53.050 -0.010 0.000 0.877 132 N CB 0.623 39.128 38.487 0.029 0.000 1.138 132 N HN 0.097 nan 8.380 nan 0.000 0.509 133 G N 0.614 109.391 108.800 -0.039 0.000 2.625 133 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.214 133 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.214 133 G C 0.482 175.444 174.900 0.102 0.000 1.132 133 G CA 0.574 45.654 45.100 -0.033 0.000 0.782 133 G HN 0.588 nan 8.290 nan 0.000 0.538 134 Y N 1.531 121.881 120.300 0.083 0.000 2.466 134 Y HA 0.175 4.724 4.550 -0.001 0.000 0.272 134 Y C 1.576 177.539 175.900 0.105 0.000 1.169 134 Y CA -0.182 57.969 58.100 0.085 0.000 1.285 134 Y CB 0.259 38.741 38.460 0.036 0.000 1.078 134 Y HN 0.139 nan 8.280 nan 0.000 0.523 135 S N -0.309 115.542 115.700 0.251 0.000 2.565 135 S HA 0.086 4.556 4.470 -0.001 0.000 0.274 135 S C 0.944 175.676 174.600 0.219 0.000 1.309 135 S CA -0.773 57.558 58.200 0.218 0.000 1.043 135 S CB 1.379 64.705 63.200 0.209 0.000 0.939 135 S HN 0.198 nan 8.310 nan 0.000 0.504 136 E N 1.150 121.451 120.200 0.169 0.000 2.204 136 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 136 E C 1.572 178.260 176.600 0.147 0.000 0.989 136 E CA 1.300 57.776 56.400 0.127 0.000 0.824 136 E CB -0.509 29.246 29.700 0.092 0.000 0.756 136 E HN 0.980 nan 8.360 nan 0.000 0.477 137 H N -0.728 118.415 119.070 0.121 0.000 2.421 137 H HA -0.124 4.431 4.556 -0.001 0.000 0.298 137 H C 1.710 177.174 175.328 0.226 0.000 1.087 137 H CA 1.349 57.477 56.048 0.134 0.000 1.330 137 H CB -0.064 29.758 29.762 0.100 0.000 1.388 137 H HN 0.078 nan 8.280 nan 0.000 0.526 138 F N -0.101 119.954 119.950 0.174 0.000 2.187 138 F HA -0.052 4.475 4.527 -0.001 0.000 0.295 138 F C 2.165 178.034 175.800 0.115 0.000 1.091 138 F CA 0.789 58.891 58.000 0.169 0.000 1.308 138 F CB -0.780 38.302 39.000 0.137 0.000 1.030 138 F HN 0.040 nan 8.300 nan 0.000 0.487 139 V N 0.710 120.625 119.914 0.002 0.000 2.278 139 V HA -0.325 3.795 4.120 -0.001 0.000 0.251 139 V C 2.443 178.458 176.094 -0.132 0.000 1.062 139 V CA 2.362 64.590 62.300 -0.120 0.000 1.038 139 V CB -0.599 31.203 31.823 -0.034 0.000 0.646 139 V HN 0.280 nan 8.190 nan 0.000 0.447 140 E N -1.033 119.121 120.200 -0.075 0.000 2.208 140 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 140 E C 1.931 178.483 176.600 -0.079 0.000 0.988 140 E CA 0.924 57.271 56.400 -0.090 0.000 0.828 140 E CB -0.280 29.363 29.700 -0.094 0.000 0.763 140 E HN 0.662 nan 8.360 nan 0.000 0.478 141 F N 1.330 121.149 119.950 -0.218 0.000 2.163 141 F HA -0.146 4.380 4.527 -0.001 0.000 0.297 141 F C 2.139 177.837 175.800 -0.170 0.000 1.094 141 F CA 0.684 58.592 58.000 -0.154 0.000 1.290 141 F CB -0.252 38.738 39.000 -0.017 0.000 1.017 141 F HN -0.231 nan 8.300 nan 0.000 0.483 142 V N 1.182 120.893 119.914 -0.338 0.000 2.255 142 V HA -0.356 3.763 4.120 -0.001 0.000 0.247 142 V C 2.461 178.374 176.094 -0.302 0.000 1.051 142 V CA 2.302 64.357 62.300 -0.409 0.000 1.018 142 V CB -0.738 30.811 31.823 -0.457 0.000 0.641 142 V HN 0.271 nan 8.190 nan 0.000 0.445 143 K N -0.529 119.734 120.400 -0.228 0.000 2.074 143 K HA -0.250 4.070 4.320 -0.001 0.000 0.209 143 K C 2.101 178.589 176.600 -0.187 0.000 1.048 143 K CA 1.736 57.920 56.287 -0.172 0.000 0.926 143 K CB -0.494 31.930 32.500 -0.128 0.000 0.713 143 K HN 0.308 nan 8.250 nan 0.000 0.444 144 L N 0.976 122.062 121.223 -0.227 0.000 2.027 144 L HA -0.124 4.215 4.340 -0.001 0.000 0.206 144 L C 2.101 178.793 176.870 -0.297 0.000 1.074 144 L CA 1.405 56.103 54.840 -0.236 0.000 0.745 144 L CB -0.375 41.559 42.059 -0.210 0.000 0.898 144 L HN -0.127 nan 8.230 nan 0.000 0.433 145 V N 0.103 119.786 119.914 -0.385 0.000 2.343 145 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 145 V C 2.809 178.837 176.094 -0.111 0.000 1.051 145 V CA 1.811 63.961 62.300 -0.249 0.000 1.036 145 V CB -0.813 30.804 31.823 -0.343 0.000 0.654 145 V HN 0.519 nan 8.190 nan 0.000 0.451 146 R N 1.512 121.924 120.500 -0.146 0.000 2.096 146 R HA -0.158 4.181 4.340 -0.001 0.000 0.240 146 R C 2.112 178.349 176.300 -0.105 0.000 1.139 146 R CA 2.296 58.341 56.100 -0.091 0.000 0.952 146 R CB -1.158 29.079 30.300 -0.105 0.000 0.854 146 R HN 0.429 nan 8.270 nan 0.000 0.436 147 A N 0.445 123.172 122.820 -0.156 0.000 1.898 147 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 147 A C 2.078 179.516 177.584 -0.243 0.000 1.181 147 A CA 1.640 53.581 52.037 -0.161 0.000 0.620 147 A CB -0.385 18.524 19.000 -0.151 0.000 0.819 147 A HN 0.419 nan 8.150 nan 0.000 0.442 148 K N -1.687 118.469 120.400 -0.407 0.000 2.097 148 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 148 K C -0.660 175.381 176.600 -0.932 0.000 1.050 148 K CA 0.908 56.727 56.287 -0.779 0.000 0.938 148 K CB -0.071 31.712 32.500 -1.196 0.000 0.718 148 K HN 0.488 nan 8.250 nan 0.000 0.442 149 F N 0.022 119.908 119.950 -0.106 0.000 2.531 149 F HA 0.275 4.802 4.527 -0.001 0.000 0.333 149 F C -2.167 173.644 175.800 0.019 0.000 1.292 149 F CA -2.542 55.424 58.000 -0.056 0.000 1.184 149 F CB 1.310 40.174 39.000 -0.226 0.000 1.426 149 F HN -0.137 nan 8.300 nan 0.000 0.559 150 P HA -0.110 nan 4.420 nan 0.000 0.222 150 P C 0.544 177.890 177.300 0.076 0.000 1.147 150 P CA 1.440 64.577 63.100 0.061 0.000 0.790 150 P CB 0.309 32.022 31.700 0.023 0.000 0.780 151 E N -2.861 117.410 120.200 0.120 0.000 2.526 151 E HA 0.065 4.414 4.350 -0.001 0.000 0.208 151 E C -0.110 176.448 176.600 -0.069 0.000 0.997 151 E CA -0.169 56.246 56.400 0.025 0.000 0.961 151 E CB -0.111 29.584 29.700 -0.008 0.000 1.030 151 E HN 0.409 nan 8.360 nan 0.000 0.483 152 H N 0.617 119.668 119.070 -0.030 0.000 2.525 152 H HA 0.197 4.752 4.556 -0.001 0.000 0.339 152 H C -0.156 175.036 175.328 -0.228 0.000 1.109 152 H CA 0.142 56.112 56.048 -0.130 0.000 1.352 152 H CB 1.038 30.728 29.762 -0.120 0.000 1.461 152 H HN -0.179 nan 8.280 nan 0.000 0.533 153 T N 4.150 118.477 114.554 -0.378 0.000 2.832 153 T HA 0.330 4.679 4.350 -0.001 0.000 0.296 153 T C 0.477 174.940 174.700 -0.396 0.000 0.968 153 T CA -0.327 61.410 62.100 -0.604 0.000 1.107 153 T CB 0.093 68.124 68.868 -1.394 0.000 0.916 153 T HN 0.345 nan 8.240 nan 0.000 0.517 154 I N 3.965 124.362 120.570 -0.288 0.000 2.355 154 I HA 0.326 4.495 4.170 -0.001 0.000 0.288 154 I C 0.067 176.084 176.117 -0.166 0.000 0.999 154 I CA -0.527 60.674 61.300 -0.165 0.000 1.163 154 I CB 1.238 39.167 38.000 -0.118 0.000 1.316 154 I HN 0.433 nan 8.210 nan 0.000 0.454 155 M N 5.812 125.341 119.600 -0.118 0.000 2.233 155 M HA 0.657 5.136 4.480 -0.001 0.000 0.355 155 M C -0.185 176.116 176.300 0.003 0.000 1.191 155 M CA -0.157 55.081 55.300 -0.104 0.000 1.101 155 M CB 1.572 34.093 32.600 -0.132 0.000 1.592 155 M HN 0.655 nan 8.290 nan 0.000 0.461 156 A N 2.268 125.110 122.820 0.036 0.000 2.427 156 A HA 0.948 5.268 4.320 -0.001 0.000 0.298 156 A C -0.521 177.194 177.584 0.218 0.000 1.036 156 A CA -0.424 51.734 52.037 0.201 0.000 0.701 156 A CB 1.544 20.602 19.000 0.098 0.000 1.250 156 A HN 0.929 nan 8.150 nan 0.000 0.412 157 G N 0.755 109.713 108.800 0.262 0.000 2.606 157 G HA2 0.558 4.518 3.960 -0.001 0.000 0.300 157 G HA3 0.558 4.518 3.960 -0.001 0.000 0.300 157 G C -1.774 173.072 174.900 -0.089 0.000 1.360 157 G CA -0.695 44.462 45.100 0.095 0.000 0.783 157 G HN 0.655 nan 8.290 nan 0.000 0.484 158 N N -0.948 117.693 118.700 -0.097 0.000 2.384 158 N HA 0.764 5.504 4.740 -0.001 0.000 0.301 158 N C 0.037 175.540 175.510 -0.012 0.000 1.133 158 N CA -0.357 52.675 53.050 -0.031 0.000 0.853 158 N CB 2.213 40.681 38.487 -0.032 0.000 1.241 158 N HN 0.816 nan 8.380 nan 0.000 0.502 159 V N -1.942 117.955 119.914 -0.030 0.000 3.156 159 V HA 0.758 4.877 4.120 -0.001 0.000 0.311 159 V C 0.149 176.247 176.094 0.007 0.000 1.208 159 V CA -0.750 61.531 62.300 -0.032 0.000 1.063 159 V CB 1.632 33.251 31.823 -0.340 0.000 1.098 159 V HN 0.418 nan 8.190 nan 0.000 0.452 160 V N -2.473 117.456 119.914 0.026 0.000 3.432 160 V HA 0.462 4.582 4.120 -0.001 0.000 0.290 160 V C 0.366 176.225 176.094 -0.390 0.000 1.591 160 V CA 0.622 62.803 62.300 -0.197 0.000 1.069 160 V CB -0.525 31.145 31.823 -0.255 0.000 0.892 160 V HN 1.367 nan 8.190 nan 0.000 0.436 161 T N -3.274 111.196 114.554 -0.140 0.000 2.909 161 T HA 0.658 5.008 4.350 -0.001 0.000 0.299 161 T C 1.032 175.693 174.700 -0.064 0.000 1.073 161 T CA 0.297 62.320 62.100 -0.129 0.000 0.999 161 T CB 1.697 70.552 68.868 -0.022 0.000 1.098 161 T HN 0.295 nan 8.240 nan 0.000 0.477 162 G N 1.025 109.793 108.800 -0.055 0.000 2.443 162 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.219 162 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.219 162 G C 1.303 176.183 174.900 -0.033 0.000 1.131 162 G CA 0.862 45.934 45.100 -0.047 0.000 0.775 162 G HN 0.916 nan 8.290 nan 0.000 0.547 163 E N 0.322 120.519 120.200 -0.005 0.000 2.150 163 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 163 E C 2.162 178.747 176.600 -0.024 0.000 0.985 163 E CA 0.956 57.359 56.400 0.004 0.000 0.814 163 E CB -0.436 29.287 29.700 0.039 0.000 0.752 163 E HN 0.350 nan 8.360 nan 0.000 0.466 164 M N 0.776 120.334 119.600 -0.070 0.000 2.288 164 M HA 0.018 4.497 4.480 -0.001 0.000 0.266 164 M C 2.112 178.307 176.300 -0.175 0.000 1.072 164 M CA 0.537 55.715 55.300 -0.203 0.000 1.132 164 M CB -0.134 32.093 32.600 -0.622 0.000 1.386 164 M HN -0.011 nan 8.290 nan 0.000 0.432 165 V N 0.340 120.172 119.914 -0.137 0.000 2.255 165 V HA -0.313 3.807 4.120 -0.001 0.000 0.247 165 V C 2.143 178.193 176.094 -0.073 0.000 1.051 165 V CA 2.159 64.399 62.300 -0.100 0.000 1.018 165 V CB -0.813 30.957 31.823 -0.087 0.000 0.641 165 V HN 0.485 nan 8.190 nan 0.000 0.445 166 E N -0.298 119.868 120.200 -0.057 0.000 2.058 166 E HA -0.305 4.045 4.350 -0.001 0.000 0.194 166 E C 2.245 178.820 176.600 -0.042 0.000 0.997 166 E CA 1.593 57.970 56.400 -0.038 0.000 0.801 166 E CB -0.159 29.526 29.700 -0.024 0.000 0.746 166 E HN 0.587 nan 8.360 nan 0.000 0.450 167 E N 1.042 121.212 120.200 -0.051 0.000 2.077 167 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 167 E C 1.992 178.548 176.600 -0.072 0.000 0.989 167 E CA 0.817 57.186 56.400 -0.051 0.000 0.800 167 E CB -0.120 29.553 29.700 -0.045 0.000 0.746 167 E HN 0.177 nan 8.360 nan 0.000 0.452 168 L N -0.156 121.012 121.223 -0.091 0.000 2.156 168 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 168 L C 2.307 179.119 176.870 -0.098 0.000 1.095 168 L CA 0.700 55.469 54.840 -0.117 0.000 0.770 168 L CB -0.236 41.755 42.059 -0.113 0.000 0.914 168 L HN 0.210 nan 8.230 nan 0.000 0.439 169 I N -0.479 120.053 120.570 -0.063 0.000 2.233 169 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 169 I C 2.269 178.365 176.117 -0.035 0.000 1.093 169 I CA 1.200 62.478 61.300 -0.037 0.000 1.380 169 I CB -0.167 37.827 38.000 -0.012 0.000 1.067 169 I HN 0.169 nan 8.210 nan 0.000 0.413 170 L N -0.082 121.120 121.223 -0.036 0.000 2.191 170 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 170 L C 2.345 179.186 176.870 -0.047 0.000 1.103 170 L CA 0.975 55.796 54.840 -0.031 0.000 0.769 170 L CB -0.496 41.547 42.059 -0.026 0.000 0.908 170 L HN 0.155 nan 8.230 nan 0.000 0.438 171 S N -0.734 114.924 115.700 -0.070 0.000 2.527 171 S HA 0.141 4.610 4.470 -0.001 0.000 0.222 171 S C 1.456 175.991 174.600 -0.107 0.000 0.985 171 S CA 0.824 58.968 58.200 -0.094 0.000 0.921 171 S CB 0.467 63.592 63.200 -0.126 0.000 0.772 171 S HN 0.668 nan 8.310 nan 0.000 0.529 172 G N 0.537 109.282 108.800 -0.091 0.000 2.227 172 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.168 172 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.168 172 G C 0.069 174.915 174.900 -0.091 0.000 1.006 172 G CA -0.310 44.739 45.100 -0.084 0.000 0.684 172 G HN 0.699 nan 8.290 nan 0.000 0.489 173 A N 0.381 123.137 122.820 -0.106 0.000 2.388 173 A HA 0.608 4.927 4.320 -0.001 0.000 0.257 173 A C 0.984 178.535 177.584 -0.055 0.000 1.095 173 A CA 0.650 52.627 52.037 -0.100 0.000 0.791 173 A CB 0.410 19.342 19.000 -0.113 0.000 1.029 173 A HN 0.165 nan 8.150 nan 0.000 0.489 174 D N 0.828 121.184 120.400 -0.072 0.000 2.262 174 D HA 0.139 4.778 4.640 -0.001 0.000 0.212 174 D C 0.079 176.405 176.300 0.043 0.000 0.964 174 D CA 1.295 55.290 54.000 -0.008 0.000 0.875 174 D CB 0.287 41.001 40.800 -0.143 0.000 0.996 174 D HN 0.559 nan 8.370 nan 0.000 0.497 175 I N 2.046 122.573 120.570 -0.072 0.000 2.499 175 I HA 0.212 4.381 4.170 -0.001 0.000 0.288 175 I C -0.864 175.212 176.117 -0.068 0.000 1.048 175 I CA -0.774 60.490 61.300 -0.061 0.000 1.062 175 I CB 2.680 40.523 38.000 -0.262 0.000 1.238 175 I HN -0.281 nan 8.210 nan 0.000 0.426 176 I N 5.251 125.806 120.570 -0.025 0.000 2.336 176 I HA 0.318 4.487 4.170 -0.001 0.000 0.292 176 I C 0.201 176.301 176.117 -0.028 0.000 0.991 176 I CA -0.892 60.393 61.300 -0.025 0.000 1.227 176 I CB 1.175 39.157 38.000 -0.031 0.000 1.366 176 I HN 0.502 nan 8.210 nan 0.000 0.466 177 K N 4.875 125.262 120.400 -0.021 0.000 2.312 177 K HA 0.445 4.765 4.320 -0.001 0.000 0.287 177 K C -0.674 175.915 176.600 -0.018 0.000 1.062 177 K CA -0.297 55.976 56.287 -0.024 0.000 0.934 177 K CB 1.190 33.675 32.500 -0.025 0.000 1.027 177 K HN 0.309 nan 8.250 nan 0.000 0.478 178 V N 2.372 122.278 119.914 -0.013 0.000 2.384 178 V HA 0.717 4.836 4.120 -0.001 0.000 0.287 178 V C 0.162 176.255 176.094 -0.003 0.000 1.020 178 V CA -0.572 61.718 62.300 -0.016 0.000 0.850 178 V CB 1.324 33.134 31.823 -0.022 0.000 0.987 178 V HN 0.976 nan 8.190 nan 0.000 0.436 179 G N 3.512 112.310 108.800 -0.003 0.000 2.158 179 G HA2 0.360 4.320 3.960 -0.001 0.000 0.238 179 G HA3 0.360 4.320 3.960 -0.001 0.000 0.238 179 G C -1.681 173.227 174.900 0.013 0.000 1.723 179 G CA -0.577 44.527 45.100 0.007 0.000 0.911 179 G HN 0.617 nan 8.290 nan 0.000 0.741 180 V N 2.495 122.427 119.914 0.030 0.000 2.509 180 V HA 0.845 4.965 4.120 -0.001 0.000 0.289 180 V C 0.979 177.090 176.094 0.029 0.000 1.026 180 V CA 0.702 63.020 62.300 0.030 0.000 0.872 180 V CB 0.567 32.419 31.823 0.049 0.000 1.017 180 V HN 2.563 nan 8.190 nan 0.000 0.436 181 G N 6.577 115.382 108.800 0.008 0.000 2.981 181 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.199 181 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.199 181 G C -1.402 173.493 174.900 -0.007 0.000 1.586 181 G CA 0.343 45.442 45.100 -0.001 0.000 1.162 181 G HN 0.582 nan 8.290 nan 0.000 0.538 182 P HA 0.145 nan 4.420 nan 0.000 0.221 182 P C 1.492 178.800 177.300 0.014 0.000 1.145 182 P CA 1.551 64.639 63.100 -0.019 0.000 0.795 182 P CB -0.381 31.285 31.700 -0.058 0.000 0.775 183 G N 0.395 109.208 108.800 0.022 0.000 2.287 183 G HA2 0.042 4.001 3.960 -0.001 0.000 0.235 183 G HA3 0.042 4.001 3.960 -0.001 0.000 0.235 183 G C 1.335 176.273 174.900 0.062 0.000 1.258 183 G CA 0.489 45.617 45.100 0.046 0.000 0.884 183 G HN 0.244 nan 8.290 nan 0.000 0.518 184 S N 0.962 116.725 115.700 0.105 0.000 2.380 184 S HA -0.249 4.221 4.470 -0.001 0.000 0.229 184 S C 1.944 176.609 174.600 0.108 0.000 1.043 184 S CA 2.086 60.361 58.200 0.126 0.000 1.038 184 S CB -0.459 62.856 63.200 0.193 0.000 0.872 184 S HN 1.404 nan 8.310 nan 0.000 0.456 185 V N -1.593 118.371 119.914 0.084 0.000 3.427 185 V HA 0.413 4.532 4.120 -0.001 0.000 0.305 185 V C 1.027 177.108 176.094 -0.022 0.000 1.412 185 V CA -0.601 61.700 62.300 0.002 0.000 1.086 185 V CB -1.339 30.416 31.823 -0.114 0.000 0.964 185 V HN 0.679 nan 8.190 nan 0.000 0.439 186 C N 3.067 122.363 119.300 -0.006 0.000 2.662 186 C HA 0.510 4.969 4.460 -0.001 0.000 0.420 186 C C 1.654 176.638 174.990 -0.010 0.000 1.314 186 C CA 1.178 60.188 59.018 -0.014 0.000 1.963 186 C CB 0.420 28.155 27.740 -0.008 0.000 2.686 186 C HN 0.810 nan 8.230 nan 0.000 0.609 187 T N 0.256 114.801 114.554 -0.015 0.000 3.393 187 T HA 0.100 4.450 4.350 -0.001 0.000 0.298 187 T C 1.039 175.730 174.700 -0.015 0.000 1.004 187 T CA 0.406 62.498 62.100 -0.013 0.000 0.956 187 T CB -0.401 68.458 68.868 -0.014 0.000 1.182 187 T HN 0.897 nan 8.240 nan 0.000 0.497 188 T N 1.003 115.548 114.554 -0.015 0.000 2.788 188 T HA -0.107 4.242 4.350 -0.001 0.000 0.268 188 T C 1.972 176.662 174.700 -0.017 0.000 1.044 188 T CA 0.528 62.619 62.100 -0.016 0.000 1.139 188 T CB -0.349 68.511 68.868 -0.014 0.000 0.867 188 T HN 0.410 nan 8.240 nan 0.000 0.454 189 R N 0.589 121.079 120.500 -0.016 0.000 2.075 189 R HA -0.011 4.329 4.340 -0.001 0.000 0.232 189 R C 2.778 179.066 176.300 -0.019 0.000 1.126 189 R CA 1.720 57.809 56.100 -0.019 0.000 0.963 189 R CB -0.975 29.312 30.300 -0.021 0.000 0.858 189 R HN 0.362 nan 8.270 nan 0.000 0.435 190 T N 0.928 115.472 114.554 -0.017 0.000 2.857 190 T HA -0.023 4.326 4.350 -0.001 0.000 0.266 190 T C 1.588 176.278 174.700 -0.016 0.000 1.048 190 T CA 1.140 63.231 62.100 -0.016 0.000 1.139 190 T CB 0.129 68.990 68.868 -0.013 0.000 0.874 190 T HN 0.239 nan 8.240 nan 0.000 0.455 191 K N 0.162 120.552 120.400 -0.017 0.000 2.334 191 K HA 0.089 4.409 4.320 -0.001 0.000 0.195 191 K C 2.130 178.718 176.600 -0.019 0.000 1.045 191 K CA 1.119 57.395 56.287 -0.018 0.000 1.004 191 K CB 0.432 32.921 32.500 -0.018 0.000 0.837 191 K HN 0.369 nan 8.250 nan 0.000 0.510 192 T N -4.311 110.231 114.554 -0.020 0.000 2.993 192 T HA 0.167 4.516 4.350 -0.001 0.000 0.260 192 T C 1.358 176.044 174.700 -0.024 0.000 0.939 192 T CA 0.606 62.693 62.100 -0.022 0.000 0.886 192 T CB 0.780 69.634 68.868 -0.023 0.000 1.209 192 T HN 0.206 nan 8.240 nan 0.000 0.518 193 G N 1.251 110.037 108.800 -0.023 0.000 2.166 193 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.260 193 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.260 193 G C 0.044 174.928 174.900 -0.027 0.000 0.986 193 G CA 0.336 45.420 45.100 -0.025 0.000 0.683 193 G HN 0.865 nan 8.290 nan 0.000 0.527 194 V N -0.013 119.886 119.914 -0.024 0.000 2.472 194 V HA 0.923 5.042 4.120 -0.001 0.000 0.290 194 V C 0.810 176.900 176.094 -0.006 0.000 1.037 194 V CA 0.546 62.833 62.300 -0.022 0.000 0.908 194 V CB 1.412 33.214 31.823 -0.036 0.000 0.985 194 V HN 1.464 nan 8.190 nan 0.000 0.454 195 G N 2.810 111.622 108.800 0.019 0.000 2.320 195 G HA2 0.470 4.429 3.960 -0.001 0.000 0.296 195 G HA3 0.470 4.429 3.960 -0.001 0.000 0.296 195 G C -2.368 172.615 174.900 0.137 0.000 1.306 195 G CA -0.468 44.663 45.100 0.051 0.000 0.836 195 G HN 0.529 nan 8.290 nan 0.000 0.517 196 Y N -0.049 120.218 120.300 -0.055 0.000 2.424 196 Y HA 0.511 5.061 4.550 -0.001 0.000 0.323 196 Y C -2.434 173.411 175.900 -0.091 0.000 1.174 196 Y CA -1.118 56.944 58.100 -0.063 0.000 1.060 196 Y CB 2.781 41.216 38.460 -0.042 0.000 1.314 196 Y HN 0.500 nan 8.280 nan 0.000 0.439 197 P HA -0.014 nan 4.420 nan 0.000 0.264 197 P C 0.050 177.277 177.300 -0.121 0.000 1.183 197 P CA 0.399 63.406 63.100 -0.156 0.000 0.763 197 P CB 0.970 32.536 31.700 -0.223 0.000 0.807 198 Q N 3.139 122.763 119.800 -0.294 0.000 2.119 198 Q HA -0.129 4.211 4.340 -0.001 0.000 0.201 198 Q C 1.566 177.324 176.000 -0.402 0.000 0.972 198 Q CA 1.521 57.101 55.803 -0.372 0.000 0.847 198 Q CB -0.962 27.420 28.738 -0.593 0.000 0.903 198 Q HN 0.406 nan 8.270 nan 0.000 0.433 199 L N -0.405 120.473 121.223 -0.574 0.000 2.017 199 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 199 L C 2.037 178.849 176.870 -0.098 0.000 1.073 199 L CA 2.016 56.704 54.840 -0.253 0.000 0.745 199 L CB -0.653 41.277 42.059 -0.215 0.000 0.894 199 L HN 0.098 nan 8.230 nan 0.000 0.432 200 S N -0.271 115.384 115.700 -0.076 0.000 2.402 200 S HA -0.052 4.417 4.470 -0.001 0.000 0.229 200 S C 2.050 176.741 174.600 0.152 0.000 1.021 200 S CA 0.822 59.043 58.200 0.035 0.000 0.974 200 S CB -0.480 62.730 63.200 0.017 0.000 0.800 200 S HN 0.666 nan 8.310 nan 0.000 0.484 201 A N 1.450 124.373 122.820 0.172 0.000 1.851 201 A HA -0.075 4.244 4.320 -0.001 0.000 0.216 201 A C 2.326 179.915 177.584 0.008 0.000 1.195 201 A CA 1.726 53.806 52.037 0.072 0.000 0.622 201 A CB -1.127 17.900 19.000 0.045 0.000 0.831 201 A HN 0.324 nan 8.150 nan 0.000 0.444 202 V N 0.774 120.701 119.914 0.023 0.000 2.332 202 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 202 V C 2.466 178.586 176.094 0.042 0.000 1.055 202 V CA 1.860 64.185 62.300 0.042 0.000 1.038 202 V CB -0.710 31.176 31.823 0.105 0.000 0.651 202 V HN 0.517 nan 8.190 nan 0.000 0.450 203 I N 0.125 120.723 120.570 0.047 0.000 2.127 203 I HA -0.259 3.911 4.170 -0.001 0.000 0.241 203 I C 2.514 178.652 176.117 0.034 0.000 1.075 203 I CA 2.041 63.375 61.300 0.056 0.000 1.334 203 I CB -0.848 37.178 38.000 0.044 0.000 1.040 203 I HN 0.459 nan 8.210 nan 0.000 0.405 204 E N -0.019 120.196 120.200 0.024 0.000 2.112 204 E HA -0.138 4.211 4.350 -0.001 0.000 0.190 204 E C 2.348 178.928 176.600 -0.034 0.000 0.979 204 E CA 1.181 57.586 56.400 0.008 0.000 0.814 204 E CB -0.105 29.610 29.700 0.025 0.000 0.762 204 E HN 0.456 nan 8.360 nan 0.000 0.460 205 C N 0.841 120.108 119.300 -0.057 0.000 2.457 205 C HA 0.019 4.478 4.460 -0.001 0.000 0.278 205 C C 2.885 177.791 174.990 -0.140 0.000 1.309 205 C CA 0.670 59.635 59.018 -0.089 0.000 1.735 205 C CB -0.844 26.845 27.740 -0.085 0.000 1.992 205 C HN 0.524 nan 8.230 nan 0.000 0.493 206 A N 1.035 123.764 122.820 -0.151 0.000 1.865 206 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 206 A C 1.844 179.163 177.584 -0.441 0.000 1.191 206 A CA 2.223 54.048 52.037 -0.352 0.000 0.623 206 A CB -0.738 18.175 19.000 -0.145 0.000 0.826 206 A HN 0.537 nan 8.150 nan 0.000 0.444 207 D N -0.537 119.777 120.400 -0.144 0.000 2.116 207 D HA -0.148 4.491 4.640 -0.001 0.000 0.193 207 D C 2.274 178.538 176.300 -0.061 0.000 0.998 207 D CA 1.779 55.753 54.000 -0.044 0.000 0.836 207 D CB -0.364 40.443 40.800 0.011 0.000 0.951 207 D HN 0.428 nan 8.370 nan 0.000 0.449 208 S N -0.171 115.479 115.700 -0.082 0.000 2.368 208 S HA -0.091 4.378 4.470 -0.001 0.000 0.224 208 S C 2.019 176.580 174.600 -0.066 0.000 1.029 208 S CA 1.424 59.590 58.200 -0.056 0.000 0.988 208 S CB -0.103 63.065 63.200 -0.053 0.000 0.838 208 S HN 0.261 nan 8.310 nan 0.000 0.462 209 A N 0.858 123.598 122.820 -0.133 0.000 1.877 209 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 209 A C 1.805 179.376 177.584 -0.022 0.000 1.186 209 A CA 1.855 53.828 52.037 -0.107 0.000 0.620 209 A CB -1.256 17.641 19.000 -0.171 0.000 0.822 209 A HN 0.823 nan 8.150 nan 0.000 0.443 210 H N -1.208 117.839 119.070 -0.038 0.000 2.457 210 H HA -0.009 4.546 4.556 -0.001 0.000 0.294 210 H C 2.285 177.596 175.328 -0.028 0.000 1.064 210 H CA 0.167 56.183 56.048 -0.053 0.000 1.330 210 H CB -0.030 29.718 29.762 -0.023 0.000 1.395 210 H HN 0.551 nan 8.280 nan 0.000 0.541 211 G N 0.648 109.505 108.800 0.095 0.000 2.470 211 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.220 211 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.220 211 G C 1.288 176.212 174.900 0.040 0.000 1.121 211 G CA 0.536 45.670 45.100 0.056 0.000 0.766 211 G HN 0.286 nan 8.290 nan 0.000 0.553 212 L N -0.867 120.377 121.223 0.036 0.000 2.667 212 L HA 0.274 4.614 4.340 -0.001 0.000 0.232 212 L C 0.888 177.780 176.870 0.037 0.000 1.138 212 L CA -0.094 54.764 54.840 0.030 0.000 0.921 212 L CB 0.193 42.265 42.059 0.021 0.000 1.180 212 L HN 0.123 nan 8.230 nan 0.000 0.487 213 K N -0.392 120.029 120.400 0.035 0.000 3.160 213 K HA -0.174 4.146 4.320 -0.001 0.000 0.280 213 K C 0.737 177.335 176.600 -0.003 0.000 1.154 213 K CA 0.437 56.732 56.287 0.013 0.000 0.822 213 K CB -2.083 30.439 32.500 0.038 0.000 1.239 213 K HN 0.507 nan 8.250 nan 0.000 0.489 214 G N -0.369 108.435 108.800 0.006 0.000 2.532 214 G HA2 0.544 4.503 3.960 -0.001 0.000 0.291 214 G HA3 0.544 4.503 3.960 -0.001 0.000 0.291 214 G C -0.662 174.164 174.900 -0.123 0.000 1.349 214 G CA -0.435 44.698 45.100 0.055 0.000 1.038 214 G HN 0.295 nan 8.290 nan 0.000 0.518 215 H N -1.980 117.180 119.070 0.150 0.000 2.980 215 H HA 0.553 5.108 4.556 -0.001 0.000 0.367 215 H C -0.282 175.093 175.328 0.078 0.000 1.206 215 H CA -0.548 55.588 56.048 0.147 0.000 1.126 215 H CB 2.131 31.962 29.762 0.115 0.000 1.838 215 H HN 0.660 nan 8.280 nan 0.000 0.552 216 I N -0.700 120.000 120.570 0.217 0.000 2.828 216 I HA 0.626 4.796 4.170 -0.001 0.000 0.302 216 I C -1.221 175.003 176.117 0.178 0.000 1.101 216 I CA -1.027 60.343 61.300 0.117 0.000 1.031 216 I CB 2.166 40.179 38.000 0.022 0.000 1.231 216 I HN 0.390 nan 8.210 nan 0.000 0.427 217 I N 3.135 123.749 120.570 0.072 0.000 2.354 217 I HA 0.248 4.417 4.170 -0.001 0.000 0.292 217 I C 0.372 176.515 176.117 0.044 0.000 0.989 217 I CA -0.394 60.948 61.300 0.070 0.000 1.188 217 I CB 1.914 39.883 38.000 -0.051 0.000 1.342 217 I HN 0.653 nan 8.210 nan 0.000 0.457 218 S N 4.306 120.032 115.700 0.044 0.000 2.423 218 S HA 0.054 4.524 4.470 -0.001 0.000 0.302 218 S C -0.330 174.297 174.600 0.045 0.000 1.143 218 S CA -0.382 57.844 58.200 0.043 0.000 1.080 218 S CB -0.322 62.910 63.200 0.054 0.000 1.081 218 S HN 0.497 nan 8.310 nan 0.000 0.522 219 D N 4.009 124.432 120.400 0.038 0.000 2.467 219 D HA 0.573 5.213 4.640 -0.001 0.000 0.220 219 D C 0.353 176.680 176.300 0.045 0.000 1.103 219 D CA 0.893 54.914 54.000 0.035 0.000 0.886 219 D CB 0.188 40.992 40.800 0.008 0.000 1.025 219 D HN 0.862 nan 8.370 nan 0.000 0.514 220 G N 1.503 110.345 108.800 0.070 0.000 2.663 220 G HA2 0.400 4.360 3.960 -0.001 0.000 0.686 220 G HA3 0.400 4.360 3.960 -0.001 0.000 0.686 220 G C 0.679 175.641 174.900 0.103 0.000 1.246 220 G CA -0.109 45.037 45.100 0.077 0.000 0.795 220 G HN 1.300 nan 8.290 nan 0.000 0.627 221 G N -1.833 107.031 108.800 0.105 0.000 2.254 221 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.225 221 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.225 221 G C 1.021 176.064 174.900 0.238 0.000 1.003 221 G CA 0.735 45.913 45.100 0.129 0.000 0.622 221 G HN 2.041 nan 8.290 nan 0.000 0.507 222 C N 2.685 122.118 119.300 0.223 0.000 2.627 222 C HA 0.555 5.014 4.460 -0.001 0.000 0.404 222 C C 1.973 176.993 174.990 0.049 0.000 1.340 222 C CA 0.938 60.034 59.018 0.131 0.000 1.758 222 C CB 0.222 27.968 27.740 0.010 0.000 2.501 222 C HN 0.710 nan 8.230 nan 0.000 0.588 223 T N -1.768 112.813 114.554 0.045 0.000 3.010 223 T HA 0.243 4.593 4.350 -0.001 0.000 0.257 223 T C 0.301 174.987 174.700 -0.023 0.000 1.020 223 T CA 0.183 62.289 62.100 0.011 0.000 0.938 223 T CB -0.301 68.590 68.868 0.037 0.000 1.049 223 T HN 0.931 nan 8.240 nan 0.000 0.522 224 C N -1.301 117.978 119.300 -0.034 0.000 3.312 224 C HA 0.645 5.104 4.460 -0.001 0.000 0.332 224 C C -2.484 172.470 174.990 -0.060 0.000 1.340 224 C CA -1.538 57.454 59.018 -0.044 0.000 1.265 224 C CB 1.164 28.893 27.740 -0.018 0.000 1.563 224 C HN -0.058 nan 8.230 nan 0.000 0.471 225 P HA 0.103 nan 4.420 nan 0.000 0.222 225 P C 1.603 178.884 177.300 -0.031 0.000 1.147 225 P CA 2.246 65.324 63.100 -0.037 0.000 0.790 225 P CB -0.071 31.618 31.700 -0.019 0.000 0.780 226 G N 0.270 109.052 108.800 -0.029 0.000 2.418 226 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 226 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 226 G C 1.231 176.064 174.900 -0.112 0.000 1.158 226 G CA 0.864 45.948 45.100 -0.027 0.000 0.771 226 G HN 0.163 nan 8.290 nan 0.000 0.545 227 D N 0.233 120.520 120.400 -0.188 0.000 2.117 227 D HA -0.096 4.544 4.640 -0.001 0.000 0.197 227 D C 2.785 178.720 176.300 -0.609 0.000 0.987 227 D CA 0.764 54.452 54.000 -0.520 0.000 0.829 227 D CB -0.522 40.085 40.800 -0.322 0.000 0.961 227 D HN 0.194 nan 8.370 nan 0.000 0.460 228 V N 1.407 121.158 119.914 -0.272 0.000 2.332 228 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 228 V C 2.521 178.602 176.094 -0.022 0.000 1.055 228 V CA 1.884 64.089 62.300 -0.158 0.000 1.038 228 V CB -0.854 30.974 31.823 0.007 0.000 0.651 228 V HN 0.200 nan 8.190 nan 0.000 0.450 229 A N -0.351 122.489 122.820 0.033 0.000 1.902 229 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 229 A C 2.310 179.963 177.584 0.115 0.000 1.181 229 A CA 1.912 54.030 52.037 0.134 0.000 0.623 229 A CB -0.409 18.632 19.000 0.069 0.000 0.818 229 A HN 0.551 nan 8.150 nan 0.000 0.443 230 K N -0.288 120.098 120.400 -0.025 0.000 2.057 230 K HA -0.025 4.294 4.320 -0.001 0.000 0.206 230 K C 2.352 179.008 176.600 0.092 0.000 1.050 230 K CA 0.971 57.324 56.287 0.109 0.000 0.935 230 K CB -0.347 32.140 32.500 -0.022 0.000 0.715 230 K HN 0.434 nan 8.250 nan 0.000 0.439 231 A N 1.356 124.037 122.820 -0.232 0.000 1.873 231 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 231 A C 1.969 179.587 177.584 0.057 0.000 1.193 231 A CA 1.591 53.596 52.037 -0.052 0.000 0.629 231 A CB -0.888 17.977 19.000 -0.224 0.000 0.826 231 A HN 0.193 nan 8.150 nan 0.000 0.447 232 F N 0.366 120.383 119.950 0.112 0.000 2.161 232 F HA -0.054 4.473 4.527 -0.001 0.000 0.300 232 F C 2.666 178.562 175.800 0.159 0.000 1.089 232 F CA 1.006 59.086 58.000 0.132 0.000 1.282 232 F CB -1.051 37.999 39.000 0.083 0.000 1.010 232 F HN 0.276 nan 8.300 nan 0.000 0.485 233 G N -0.732 108.282 108.800 0.358 0.000 2.432 233 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.219 233 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.219 233 G C 1.808 176.964 174.900 0.427 0.000 1.135 233 G CA 0.717 45.987 45.100 0.284 0.000 0.767 233 G HN 0.456 nan 8.290 nan 0.000 0.550 234 A N -0.657 122.483 122.820 0.533 0.000 2.167 234 A HA 0.460 4.779 4.320 -0.001 0.000 0.214 234 A C 1.967 179.725 177.584 0.291 0.000 1.151 234 A CA 1.599 53.891 52.037 0.425 0.000 0.735 234 A CB -0.237 18.921 19.000 0.263 0.000 0.802 234 A HN 1.535 nan 8.150 nan 0.000 0.467 235 G N -2.574 106.404 108.800 0.298 0.000 2.227 235 G HA2 0.219 4.179 3.960 -0.001 0.000 0.168 235 G HA3 0.219 4.179 3.960 -0.001 0.000 0.168 235 G C 0.389 175.495 174.900 0.343 0.000 1.006 235 G CA -0.048 45.243 45.100 0.319 0.000 0.684 235 G HN 1.439 nan 8.290 nan 0.000 0.489 236 A N 0.823 123.795 122.820 0.253 0.000 2.566 236 A HA 0.431 4.750 4.320 -0.001 0.000 0.245 236 A C 1.245 179.039 177.584 0.351 0.000 1.056 236 A CA 1.184 53.341 52.037 0.200 0.000 0.757 236 A CB 0.152 19.151 19.000 -0.001 0.000 0.979 236 A HN 0.302 nan 8.150 nan 0.000 0.508 237 D N 1.565 122.184 120.400 0.364 0.000 2.137 237 D HA 0.057 4.697 4.640 -0.001 0.000 0.202 237 D C 0.032 176.502 176.300 0.285 0.000 0.970 237 D CA 1.429 55.646 54.000 0.361 0.000 0.837 237 D CB 0.102 40.987 40.800 0.143 0.000 0.981 237 D HN 0.626 nan 8.370 nan 0.000 0.475 238 F N -0.302 119.790 119.950 0.236 0.000 2.618 238 F HA 0.473 4.999 4.527 -0.001 0.000 0.332 238 F C -0.093 175.670 175.800 -0.061 0.000 1.061 238 F CA -1.196 56.930 58.000 0.209 0.000 0.974 238 F CB 2.012 41.040 39.000 0.047 0.000 1.310 238 F HN -0.440 nan 8.300 nan 0.000 0.491 239 V N 2.385 122.369 119.914 0.116 0.000 2.577 239 V HA 0.363 4.482 4.120 -0.001 0.000 0.303 239 V C -0.711 175.444 176.094 0.102 0.000 1.042 239 V CA -0.682 61.569 62.300 -0.083 0.000 0.872 239 V CB 1.906 33.426 31.823 -0.506 0.000 0.998 239 V HN 0.749 nan 8.190 nan 0.000 0.423 240 M N 6.611 126.261 119.600 0.083 0.000 2.205 240 M HA 0.680 5.159 4.480 -0.001 0.000 0.344 240 M C -1.945 174.430 176.300 0.125 0.000 1.085 240 M CA -0.383 54.990 55.300 0.122 0.000 1.001 240 M CB 1.091 33.736 32.600 0.075 0.000 1.626 240 M HN 0.548 nan 8.290 nan 0.000 0.442 241 L N 4.704 126.044 121.223 0.195 0.000 2.362 241 L HA 0.606 4.946 4.340 -0.001 0.000 0.275 241 L C 0.491 177.507 176.870 0.242 0.000 0.998 241 L CA -0.480 54.446 54.840 0.144 0.000 0.820 241 L CB 1.958 44.009 42.059 -0.014 0.000 1.270 241 L HN 0.995 nan 8.230 nan 0.000 0.415 242 G N 1.118 110.018 108.800 0.167 0.000 2.850 242 G HA2 0.082 4.041 3.960 -0.001 0.000 0.207 242 G HA3 0.082 4.041 3.960 -0.001 0.000 0.207 242 G C 1.217 176.085 174.900 -0.052 0.000 1.174 242 G CA 0.757 45.989 45.100 0.221 0.000 0.844 242 G HN 0.744 nan 8.290 nan 0.000 0.635 243 G N 1.203 109.956 108.800 -0.079 0.000 2.440 243 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 243 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 243 G C 1.866 176.564 174.900 -0.337 0.000 1.154 243 G CA 1.147 46.038 45.100 -0.349 0.000 0.767 243 G HN 0.362 nan 8.290 nan 0.000 0.552 244 M N -0.614 118.841 119.600 -0.241 0.000 2.279 244 M HA 0.102 4.581 4.480 -0.001 0.000 0.264 244 M C 1.743 177.889 176.300 -0.256 0.000 1.062 244 M CA 0.968 56.092 55.300 -0.294 0.000 1.099 244 M CB -0.063 32.288 32.600 -0.415 0.000 1.394 244 M HN 0.213 nan 8.290 nan 0.000 0.426 245 F N -0.499 119.436 119.950 -0.026 0.000 2.698 245 F HA 0.124 4.650 4.527 -0.001 0.000 0.295 245 F C 1.752 177.589 175.800 0.061 0.000 1.124 245 F CA -0.448 57.609 58.000 0.095 0.000 1.426 245 F CB -0.601 38.421 39.000 0.036 0.000 1.120 245 F HN -0.013 nan 8.300 nan 0.000 0.583 246 S N -0.142 115.453 115.700 -0.176 0.000 2.566 246 S HA 0.368 4.837 4.470 -0.001 0.000 0.280 246 S C 1.466 175.875 174.600 -0.319 0.000 1.343 246 S CA 0.225 58.177 58.200 -0.412 0.000 1.036 246 S CB 0.807 63.288 63.200 -1.198 0.000 0.866 246 S HN 0.840 nan 8.310 nan 0.000 0.526 247 G N 1.021 109.711 108.800 -0.183 0.000 2.176 247 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.253 247 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.253 247 G C -0.109 174.727 174.900 -0.107 0.000 0.979 247 G CA 0.427 45.441 45.100 -0.144 0.000 0.641 247 G HN 1.058 nan 8.290 nan 0.000 0.530 248 H N -0.459 118.683 119.070 0.120 0.000 2.495 248 H HA 0.548 5.104 4.556 -0.001 0.000 0.350 248 H C 1.801 177.264 175.328 0.225 0.000 1.202 248 H CA 0.426 56.553 56.048 0.132 0.000 1.322 248 H CB 0.974 30.782 29.762 0.077 0.000 1.544 248 H HN 0.037 nan 8.280 nan 0.000 0.565 249 T N 0.804 115.594 114.554 0.393 0.000 2.849 249 T HA -0.143 4.206 4.350 -0.001 0.000 0.270 249 T C 1.258 176.074 174.700 0.193 0.000 1.066 249 T CA 1.483 63.775 62.100 0.321 0.000 1.130 249 T CB -0.137 68.888 68.868 0.263 0.000 0.864 249 T HN 0.541 nan 8.240 nan 0.000 0.481 250 E N -0.078 120.223 120.200 0.167 0.000 2.358 250 E HA 0.098 4.447 4.350 -0.001 0.000 0.195 250 E C 0.639 177.297 176.600 0.096 0.000 1.010 250 E CA -0.040 56.419 56.400 0.100 0.000 0.856 250 E CB -0.243 29.483 29.700 0.044 0.000 0.795 250 E HN 0.407 nan 8.360 nan 0.000 0.504 251 C N 1.665 121.046 119.300 0.135 0.000 2.644 251 C HA 0.496 4.955 4.460 -0.001 0.000 0.417 251 C C 0.995 176.038 174.990 0.089 0.000 1.304 251 C CA -1.066 58.019 59.018 0.111 0.000 2.035 251 C CB -0.190 27.627 27.740 0.127 0.000 2.673 251 C HN 0.438 nan 8.230 nan 0.000 0.602 252 A N 3.053 125.916 122.820 0.072 0.000 2.511 252 A HA 0.528 4.848 4.320 -0.001 0.000 0.242 252 A C 0.705 178.327 177.584 0.063 0.000 1.069 252 A CA 0.790 52.866 52.037 0.065 0.000 0.763 252 A CB -0.621 18.407 19.000 0.047 0.000 1.001 252 A HN 2.246 nan 8.150 nan 0.000 0.498 253 G N -0.185 108.650 108.800 0.058 0.000 2.484 253 G HA2 0.570 4.530 3.960 -0.001 0.000 0.685 253 G HA3 0.570 4.530 3.960 -0.001 0.000 0.685 253 G C -0.642 174.268 174.900 0.017 0.000 1.294 253 G CA 0.241 45.370 45.100 0.048 0.000 0.879 253 G HN 1.734 nan 8.290 nan 0.000 0.646 254 E N -0.329 119.869 120.200 -0.004 0.000 2.254 254 E HA 0.797 5.146 4.350 -0.001 0.000 0.261 254 E C 0.523 177.067 176.600 -0.093 0.000 1.051 254 E CA -0.174 56.199 56.400 -0.046 0.000 0.902 254 E CB 1.449 31.128 29.700 -0.034 0.000 1.168 254 E HN 1.745 nan 8.360 nan 0.000 0.423 255 V N 1.351 121.161 119.914 -0.172 0.000 2.614 255 V HA 0.304 4.423 4.120 -0.001 0.000 0.291 255 V C 0.392 176.409 176.094 -0.129 0.000 1.049 255 V CA 0.105 62.257 62.300 -0.248 0.000 1.038 255 V CB 0.399 31.947 31.823 -0.458 0.000 0.980 255 V HN 0.688 nan 8.190 nan 0.000 0.481 262 K N 2.190 122.631 120.400 0.069 0.000 2.211 262 K HA 0.876 5.196 4.320 -0.001 0.000 0.275 262 K C -0.388 176.269 176.600 0.095 0.000 1.024 262 K CA -0.476 55.856 56.287 0.074 0.000 0.887 262 K CB 1.206 33.795 32.500 0.148 0.000 1.084 262 K HN 0.509 nan 8.250 nan 0.000 0.463 263 L N 1.341 122.581 121.223 0.029 0.000 2.376 263 L HA 0.622 4.962 4.340 -0.001 0.000 0.258 263 L C -0.266 176.604 176.870 -0.000 0.000 1.013 263 L CA -0.943 53.923 54.840 0.043 0.000 0.822 263 L CB 2.110 44.191 42.059 0.037 0.000 1.388 263 L HN 0.330 nan 8.230 nan 0.000 0.413 264 K N 1.241 121.665 120.400 0.041 0.000 2.371 264 K HA 0.551 4.870 4.320 -0.001 0.000 0.251 264 K C -1.428 175.226 176.600 0.091 0.000 0.934 264 K CA -0.985 55.327 56.287 0.042 0.000 0.798 264 K CB 2.806 35.341 32.500 0.058 0.000 1.204 264 K HN 0.316 nan 8.250 nan 0.000 0.427 265 L N 2.818 124.108 121.223 0.111 0.000 2.380 265 L HA 0.374 4.713 4.340 -0.001 0.000 0.273 265 L C -0.880 176.132 176.870 0.237 0.000 1.138 265 L CA 0.190 55.132 54.840 0.171 0.000 0.832 265 L CB 0.057 42.225 42.059 0.183 0.000 1.124 265 L HN 0.552 nan 8.230 nan 0.000 0.454 266 F N 6.289 126.270 119.950 0.052 0.000 2.562 266 F HA 0.559 5.085 4.527 -0.001 0.000 0.319 266 F C -1.442 174.376 175.800 0.030 0.000 1.154 266 F CA -0.695 57.274 58.000 -0.051 0.000 0.931 266 F CB 1.046 40.025 39.000 -0.036 0.000 1.198 266 F HN 0.511 nan 8.300 nan 0.000 0.444 267 Y N 3.306 123.296 120.300 -0.516 0.000 2.524 267 Y HA 0.819 5.368 4.550 -0.001 0.000 0.347 267 Y C 0.039 175.659 175.900 -0.467 0.000 1.005 267 Y CA -1.716 56.137 58.100 -0.412 0.000 1.025 267 Y CB 0.835 39.180 38.460 -0.191 0.000 1.275 267 Y HN 0.785 nan 8.280 nan 0.000 0.460 268 G N 2.435 111.151 108.800 -0.140 0.000 2.559 268 G HA2 0.153 4.112 3.960 -0.001 0.000 0.235 268 G HA3 0.153 4.112 3.960 -0.001 0.000 0.235 268 G C 0.346 175.261 174.900 0.024 0.000 1.266 268 G CA -0.659 44.368 45.100 -0.121 0.000 0.847 268 G HN 0.948 nan 8.290 nan 0.000 0.583 269 M N 0.947 120.538 119.600 -0.014 0.000 2.213 269 M HA -0.071 4.409 4.480 -0.001 0.000 0.263 269 M C 1.817 178.213 176.300 0.159 0.000 1.062 269 M CA 1.381 56.730 55.300 0.081 0.000 1.105 269 M CB 0.087 32.650 32.600 -0.061 0.000 1.385 269 M HN 0.382 nan 8.290 nan 0.000 0.417 270 S N -0.003 115.744 115.700 0.080 0.000 2.588 270 S HA 0.160 4.629 4.470 -0.001 0.000 0.245 270 S C 0.447 175.069 174.600 0.036 0.000 1.021 270 S CA -0.546 57.703 58.200 0.082 0.000 1.006 270 S CB -0.112 63.123 63.200 0.058 0.000 0.830 270 S HN 0.479 nan 8.310 nan 0.000 0.468 271 S N 0.848 116.569 115.700 0.035 0.000 2.624 271 S HA 0.226 4.695 4.470 -0.001 0.000 0.263 271 S C 0.859 175.433 174.600 -0.042 0.000 1.287 271 S CA -0.476 57.720 58.200 -0.006 0.000 0.990 271 S CB 0.592 63.796 63.200 0.006 0.000 0.950 271 S HN 0.191 nan 8.310 nan 0.000 0.561 272 D N 1.110 121.471 120.400 -0.065 0.000 2.133 272 D HA -0.110 4.529 4.640 -0.001 0.000 0.195 272 D C 1.800 178.007 176.300 -0.156 0.000 0.997 272 D CA 1.798 55.744 54.000 -0.090 0.000 0.840 272 D CB -0.550 40.202 40.800 -0.081 0.000 0.947 272 D HN 0.750 nan 8.370 nan 0.000 0.452 273 T N 0.477 114.895 114.554 -0.227 0.000 2.684 273 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 273 T C 1.997 176.400 174.700 -0.494 0.000 1.036 273 T CA 1.678 63.525 62.100 -0.422 0.000 1.148 273 T CB -0.289 68.176 68.868 -0.671 0.000 0.863 273 T HN 0.210 nan 8.240 nan 0.000 0.436 274 A N 1.085 123.698 122.820 -0.344 0.000 1.898 274 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 274 A C 2.606 180.141 177.584 -0.081 0.000 1.181 274 A CA 1.757 53.721 52.037 -0.121 0.000 0.620 274 A CB -0.911 18.182 19.000 0.155 0.000 0.819 274 A HN 0.360 nan 8.150 nan 0.000 0.442 275 M N 0.588 120.142 119.600 -0.076 0.000 2.108 275 M HA -0.142 4.337 4.480 -0.001 0.000 0.261 275 M C 1.998 178.230 176.300 -0.114 0.000 1.066 275 M CA 2.244 57.507 55.300 -0.062 0.000 1.107 275 M CB -1.587 30.983 32.600 -0.050 0.000 1.356 275 M HN 0.727 nan 8.290 nan 0.000 0.406 276 N N -0.394 118.206 118.700 -0.167 0.000 2.216 276 N HA -0.121 4.619 4.740 -0.001 0.000 0.183 276 N C 1.788 177.149 175.510 -0.247 0.000 1.017 276 N CA 1.555 54.497 53.050 -0.179 0.000 0.861 276 N CB -0.501 37.881 38.487 -0.174 0.000 0.986 276 N HN 0.613 nan 8.380 nan 0.000 0.428 277 K N 0.018 120.185 120.400 -0.388 0.000 2.103 277 K HA -0.052 4.267 4.320 -0.001 0.000 0.204 277 K C 0.321 176.486 176.600 -0.725 0.000 1.052 277 K CA 0.986 56.910 56.287 -0.605 0.000 0.945 277 K CB 0.258 32.255 32.500 -0.839 0.000 0.722 277 K HN 0.237 nan 8.250 nan 0.000 0.443 283 A N 1.092 123.933 122.820 0.035 0.000 1.859 283 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 283 A C 1.604 179.202 177.584 0.024 0.000 1.209 283 A CA 2.642 54.689 52.037 0.017 0.000 0.639 283 A CB -0.525 18.469 19.000 -0.009 0.000 0.835 283 A HN 0.810 nan 8.150 nan 0.000 0.450 284 E N -2.225 117.987 120.200 0.020 0.000 3.388 284 E HA 0.242 4.592 4.350 -0.001 0.000 0.214 284 E C 0.181 176.820 176.600 0.063 0.000 1.040 284 E CA -0.423 55.986 56.400 0.015 0.000 1.327 284 E CB 0.275 29.958 29.700 -0.028 0.000 1.243 284 E HN 0.563 nan 8.360 nan 0.000 0.444 285 Y N 0.859 121.123 120.300 -0.061 0.000 2.243 285 Y HA 0.114 4.664 4.550 -0.001 0.000 0.293 285 Y C 0.458 176.310 175.900 -0.080 0.000 1.124 285 Y CA 1.146 59.206 58.100 -0.067 0.000 1.159 285 Y CB 0.433 38.877 38.460 -0.028 0.000 1.008 285 Y HN -0.019 nan 8.280 nan 0.000 0.527 286 R N -1.253 119.248 120.500 0.002 0.000 2.892 286 R HA 0.511 4.851 4.340 -0.001 0.000 0.265 286 R C 1.060 177.328 176.300 -0.053 0.000 1.025 286 R CA 0.096 56.134 56.100 -0.103 0.000 0.982 286 R CB 0.913 31.132 30.300 -0.136 0.000 1.185 286 R HN 0.058 nan 8.270 nan 0.000 0.484 287 A N 0.566 123.350 122.820 -0.060 0.000 2.125 287 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 287 A C 0.582 178.149 177.584 -0.028 0.000 1.156 287 A CA 1.537 53.551 52.037 -0.038 0.000 0.671 287 A CB -0.174 18.809 19.000 -0.028 0.000 0.794 287 A HN 0.666 nan 8.150 nan 0.000 0.459 288 S N -0.751 114.932 115.700 -0.029 0.000 2.556 288 S HA 0.457 4.926 4.470 -0.001 0.000 0.271 288 S C -0.809 173.780 174.600 -0.020 0.000 1.135 288 S CA -0.507 57.679 58.200 -0.023 0.000 0.858 288 S CB 1.154 64.341 63.200 -0.022 0.000 1.114 288 S HN 0.442 nan 8.310 nan 0.000 0.468 289 E N 1.532 121.722 120.200 -0.016 0.000 2.129 289 E HA 0.473 4.822 4.350 -0.001 0.000 0.283 289 E C 0.540 177.129 176.600 -0.019 0.000 1.080 289 E CA -0.781 55.611 56.400 -0.014 0.000 0.867 289 E CB 0.226 29.917 29.700 -0.014 0.000 1.056 289 E HN 0.761 nan 8.360 nan 0.000 0.404 290 G N 3.639 112.426 108.800 -0.021 0.000 2.599 290 G HA2 0.128 4.087 3.960 -0.001 0.000 0.264 290 G HA3 0.128 4.087 3.960 -0.001 0.000 0.264 290 G C -0.321 174.560 174.900 -0.032 0.000 1.200 290 G CA -0.784 44.297 45.100 -0.033 0.000 0.896 290 G HN 0.518 nan 8.290 nan 0.000 0.536 291 K N -0.542 119.836 120.400 -0.037 0.000 2.219 291 K HA 0.314 4.634 4.320 -0.001 0.000 0.258 291 K C -0.128 176.455 176.600 -0.029 0.000 1.008 291 K CA 0.276 56.548 56.287 -0.025 0.000 0.928 291 K CB 0.655 33.150 32.500 -0.009 0.000 0.983 291 K HN 0.326 nan 8.250 nan 0.000 0.484 292 T N 1.694 116.246 114.554 -0.004 0.000 2.770 292 T HA 0.380 4.730 4.350 -0.001 0.000 0.283 292 T C -0.792 173.934 174.700 0.044 0.000 0.988 292 T CA -0.783 61.334 62.100 0.029 0.000 0.957 292 T CB 0.882 69.759 68.868 0.016 0.000 0.930 292 T HN 0.407 nan 8.240 nan 0.000 0.443 293 V N 0.567 120.530 119.914 0.081 0.000 2.914 293 V HA 0.767 4.886 4.120 -0.001 0.000 0.314 293 V C -0.387 175.787 176.094 0.133 0.000 1.084 293 V CA -0.975 61.389 62.300 0.107 0.000 0.963 293 V CB 2.154 34.060 31.823 0.139 0.000 1.025 293 V HN 0.592 nan 8.190 nan 0.000 0.432 294 E N 1.488 121.746 120.200 0.097 0.000 2.130 294 E HA 0.528 4.877 4.350 -0.001 0.000 0.284 294 E C -0.158 176.492 176.600 0.084 0.000 1.018 294 E CA -0.027 56.426 56.400 0.088 0.000 0.817 294 E CB 1.442 31.176 29.700 0.056 0.000 1.078 294 E HN 1.387 nan 8.360 nan 0.000 0.396 295 V N 2.397 122.363 119.914 0.087 0.000 2.612 295 V HA 0.682 4.802 4.120 -0.001 0.000 0.301 295 V C -2.503 173.611 176.094 0.034 0.000 1.046 295 V CA -2.805 59.522 62.300 0.045 0.000 0.946 295 V CB 1.841 33.662 31.823 -0.003 0.000 1.003 295 V HN 0.591 nan 8.190 nan 0.000 0.459 296 P HA 0.045 nan 4.420 nan 0.000 0.268 296 P C -1.060 176.273 177.300 0.055 0.000 1.204 296 P CA 0.187 63.308 63.100 0.036 0.000 0.768 296 P CB 0.107 31.812 31.700 0.008 0.000 0.842 297 Y N 3.992 124.262 120.300 -0.050 0.000 2.650 297 Y HA -0.018 4.532 4.550 -0.001 0.000 0.342 297 Y C 1.358 177.217 175.900 -0.068 0.000 1.110 297 Y CA 0.092 58.157 58.100 -0.057 0.000 1.438 297 Y CB 0.154 38.602 38.460 -0.020 0.000 1.181 297 Y HN 0.336 nan 8.280 nan 0.000 0.526 298 K N 4.606 124.814 120.400 -0.319 0.000 2.379 298 K HA 0.275 4.595 4.320 -0.001 0.000 0.194 298 K C 1.125 177.498 176.600 -0.379 0.000 1.031 298 K CA 0.550 56.636 56.287 -0.335 0.000 1.037 298 K CB 0.096 32.362 32.500 -0.389 0.000 0.824 298 K HN 1.008 nan 8.250 nan 0.000 0.516 299 G N 1.940 110.284 108.800 -0.760 0.000 2.466 299 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.218 299 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.218 299 G C -1.321 173.548 174.900 -0.052 0.000 1.237 299 G CA -0.587 44.191 45.100 -0.536 0.000 0.954 299 G HN 0.167 nan 8.290 nan 0.000 0.580 300 D N 0.173 120.580 120.400 0.011 0.000 2.350 300 D HA 0.334 4.974 4.640 -0.001 0.000 0.249 300 D C 1.427 177.730 176.300 0.005 0.000 1.119 300 D CA 0.224 54.256 54.000 0.054 0.000 0.886 300 D CB 1.772 42.591 40.800 0.032 0.000 1.195 300 D HN 0.442 nan 8.370 nan 0.000 0.437 301 V N 2.669 122.500 119.914 -0.138 0.000 2.970 301 V HA -0.198 3.922 4.120 -0.001 0.000 0.260 301 V C 2.067 178.007 176.094 -0.258 0.000 1.100 301 V CA 1.639 63.633 62.300 -0.509 0.000 1.122 301 V CB -0.110 31.410 31.823 -0.506 0.000 0.721 301 V HN 0.490 nan 8.190 nan 0.000 0.483 302 E N 1.375 121.502 120.200 -0.122 0.000 2.065 302 E HA -0.268 4.081 4.350 -0.001 0.000 0.201 302 E C 1.916 178.475 176.600 -0.069 0.000 1.016 302 E CA 2.384 58.740 56.400 -0.073 0.000 0.818 302 E CB -0.350 29.365 29.700 0.025 0.000 0.749 302 E HN 0.721 nan 8.360 nan 0.000 0.453 303 N N -0.433 118.246 118.700 -0.036 0.000 2.069 303 N HA -0.140 4.599 4.740 -0.001 0.000 0.191 303 N C 1.893 177.395 175.510 -0.015 0.000 1.031 303 N CA 1.939 54.982 53.050 -0.011 0.000 0.852 303 N CB -0.971 37.518 38.487 0.004 0.000 1.018 303 N HN 0.239 nan 8.380 nan 0.000 0.423 304 T N 2.292 116.832 114.554 -0.022 0.000 2.708 304 T HA 0.005 4.354 4.350 -0.001 0.000 0.266 304 T C 2.161 176.851 174.700 -0.015 0.000 1.037 304 T CA 0.655 62.756 62.100 0.001 0.000 1.146 304 T CB -0.254 68.635 68.868 0.035 0.000 0.865 304 T HN 0.168 nan 8.240 nan 0.000 0.435 305 I N 0.830 121.379 120.570 -0.035 0.000 2.151 305 I HA -0.196 3.974 4.170 -0.001 0.000 0.243 305 I C 2.267 178.351 176.117 -0.054 0.000 1.080 305 I CA 1.374 62.642 61.300 -0.054 0.000 1.339 305 I CB -0.416 37.393 38.000 -0.319 0.000 1.039 305 I HN 0.224 nan 8.210 nan 0.000 0.409 306 L N 0.079 121.272 121.223 -0.049 0.000 2.083 306 L HA -0.231 4.108 4.340 -0.001 0.000 0.209 306 L C 2.123 178.997 176.870 0.007 0.000 1.083 306 L CA 1.164 56.006 54.840 0.005 0.000 0.752 306 L CB -0.760 41.315 42.059 0.026 0.000 0.899 306 L HN 0.299 nan 8.230 nan 0.000 0.433 307 D N 0.292 120.692 120.400 -0.001 0.000 2.144 307 D HA -0.121 4.518 4.640 -0.001 0.000 0.200 307 D C 2.298 178.595 176.300 -0.005 0.000 0.978 307 D CA 1.207 55.206 54.000 -0.002 0.000 0.833 307 D CB -0.006 40.791 40.800 -0.004 0.000 0.961 307 D HN 0.344 nan 8.370 nan 0.000 0.470 308 I N 0.769 121.334 120.570 -0.007 0.000 2.163 308 I HA -0.213 3.956 4.170 -0.001 0.000 0.240 308 I C 2.524 178.655 176.117 0.023 0.000 1.081 308 I CA 0.743 62.043 61.300 -0.000 0.000 1.353 308 I CB -0.248 37.750 38.000 -0.003 0.000 1.054 308 I HN -0.051 nan 8.210 nan 0.000 0.407 309 L N 0.541 121.783 121.223 0.031 0.000 2.017 309 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 309 L C 2.752 179.621 176.870 -0.000 0.000 1.073 309 L CA 1.730 56.587 54.840 0.028 0.000 0.745 309 L CB -1.413 40.676 42.059 0.050 0.000 0.894 309 L HN 0.345 nan 8.230 nan 0.000 0.432 310 G N -0.063 108.737 108.800 0.000 0.000 2.446 310 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 310 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 310 G C 1.567 176.446 174.900 -0.034 0.000 1.168 310 G CA 0.819 45.910 45.100 -0.015 0.000 0.771 310 G HN 0.497 nan 8.290 nan 0.000 0.551 311 G N 0.353 109.141 108.800 -0.019 0.000 2.422 311 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.218 311 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.218 311 G C 1.696 176.572 174.900 -0.041 0.000 1.140 311 G CA 0.946 46.033 45.100 -0.020 0.000 0.775 311 G HN 0.417 nan 8.290 nan 0.000 0.545 312 L N 0.102 121.305 121.223 -0.032 0.000 2.209 312 L HA 0.285 4.624 4.340 -0.001 0.000 0.207 312 L C 2.755 179.565 176.870 -0.099 0.000 1.094 312 L CA 1.063 55.880 54.840 -0.039 0.000 0.790 312 L CB -0.302 41.755 42.059 -0.003 0.000 0.932 312 L HN 0.063 nan 8.230 nan 0.000 0.447 313 R N -1.026 119.410 120.500 -0.106 0.000 2.081 313 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 313 R C 2.251 178.413 176.300 -0.231 0.000 1.131 313 R CA 1.531 57.547 56.100 -0.139 0.000 0.960 313 R CB -0.467 29.770 30.300 -0.104 0.000 0.856 313 R HN 0.368 nan 8.270 nan 0.000 0.436 314 S N 0.135 115.667 115.700 -0.279 0.000 2.356 314 S HA -0.133 4.336 4.470 -0.001 0.000 0.223 314 S C 1.975 176.103 174.600 -0.787 0.000 1.032 314 S CA 1.873 59.717 58.200 -0.593 0.000 1.005 314 S CB -0.357 62.615 63.200 -0.379 0.000 0.867 314 S HN 0.395 nan 8.310 nan 0.000 0.449 315 T N 1.718 116.079 114.554 -0.323 0.000 2.665 315 T HA -0.188 4.162 4.350 -0.001 0.000 0.268 315 T C 2.048 176.663 174.700 -0.142 0.000 1.035 315 T CA 1.626 63.645 62.100 -0.135 0.000 1.151 315 T CB -0.859 67.988 68.868 -0.034 0.000 0.862 315 T HN 0.465 nan 8.240 nan 0.000 0.438 316 C N 1.530 120.733 119.300 -0.162 0.000 2.429 316 C HA -0.079 4.380 4.460 -0.001 0.000 0.277 316 C C 3.111 178.025 174.990 -0.126 0.000 1.262 316 C CA 1.082 60.026 59.018 -0.124 0.000 1.733 316 C CB -1.547 26.116 27.740 -0.127 0.000 2.010 316 C HN 0.612 nan 8.230 nan 0.000 0.483 317 T N 0.510 114.935 114.554 -0.216 0.000 2.665 317 T HA -0.193 4.157 4.350 -0.001 0.000 0.268 317 T C 1.433 176.121 174.700 -0.020 0.000 1.035 317 T CA 1.917 63.913 62.100 -0.173 0.000 1.151 317 T CB -0.432 68.244 68.868 -0.320 0.000 0.862 317 T HN 0.532 nan 8.240 nan 0.000 0.438 318 Y N 0.915 121.201 120.300 -0.024 0.000 2.457 318 Y HA 0.110 4.659 4.550 -0.001 0.000 0.292 318 Y C 2.482 178.365 175.900 -0.029 0.000 1.125 318 Y CA -0.547 57.540 58.100 -0.023 0.000 1.254 318 Y CB -0.921 37.527 38.460 -0.019 0.000 1.012 318 Y HN 0.225 nan 8.280 nan 0.000 0.555 319 V N -3.930 116.038 119.914 0.089 0.000 3.650 319 V HA 0.544 4.664 4.120 -0.001 0.000 0.271 319 V C 1.475 177.573 176.094 0.006 0.000 1.281 319 V CA 0.631 62.947 62.300 0.026 0.000 1.120 319 V CB -0.082 31.733 31.823 -0.015 0.000 0.856 319 V HN 0.368 nan 8.190 nan 0.000 0.443 320 G N 0.114 108.917 108.800 0.006 0.000 2.130 320 G HA2 0.048 4.007 3.960 -0.001 0.000 0.216 320 G HA3 0.048 4.007 3.960 -0.001 0.000 0.216 320 G C 0.139 175.024 174.900 -0.025 0.000 0.999 320 G CA 0.065 45.161 45.100 -0.006 0.000 0.686 320 G HN 1.671 nan 8.290 nan 0.000 0.515 321 A N -0.092 122.704 122.820 -0.040 0.000 2.253 321 A HA 0.883 5.203 4.320 -0.001 0.000 0.316 321 A C 1.221 178.765 177.584 -0.065 0.000 1.327 321 A CA 0.808 52.814 52.037 -0.052 0.000 0.917 321 A CB 1.022 19.986 19.000 -0.059 0.000 1.162 321 A HN 1.691 nan 8.150 nan 0.000 0.535 322 A N 3.050 125.835 122.820 -0.059 0.000 2.067 322 A HA 0.184 4.504 4.320 -0.001 0.000 0.217 322 A C 0.926 178.463 177.584 -0.078 0.000 1.156 322 A CA 0.948 52.947 52.037 -0.064 0.000 0.683 322 A CB 0.019 18.988 19.000 -0.052 0.000 0.808 322 A HN 0.694 nan 8.150 nan 0.000 0.455 323 K N -1.231 119.118 120.400 -0.086 0.000 2.426 323 K HA 0.439 4.758 4.320 -0.001 0.000 0.251 323 K C 0.115 176.640 176.600 -0.124 0.000 0.941 323 K CA -0.797 55.426 56.287 -0.107 0.000 0.808 323 K CB 1.909 34.347 32.500 -0.104 0.000 1.265 323 K HN -0.012 nan 8.250 nan 0.000 0.432 324 L N 2.809 123.932 121.223 -0.166 0.000 2.129 324 L HA -0.191 4.148 4.340 -0.001 0.000 0.212 324 L C 2.147 178.918 176.870 -0.165 0.000 1.087 324 L CA 1.927 56.636 54.840 -0.219 0.000 0.757 324 L CB -0.324 41.535 42.059 -0.333 0.000 0.896 324 L HN 0.678 nan 8.230 nan 0.000 0.434 325 K N 0.119 120.432 120.400 -0.145 0.000 2.089 325 K HA -0.257 4.063 4.320 -0.001 0.000 0.210 325 K C 1.751 178.320 176.600 -0.051 0.000 1.048 325 K CA 2.283 58.511 56.287 -0.098 0.000 0.926 325 K CB -0.163 32.264 32.500 -0.120 0.000 0.714 325 K HN 0.595 nan 8.250 nan 0.000 0.448 326 E N 0.500 120.664 120.200 -0.059 0.000 2.482 326 E HA -0.116 4.233 4.350 -0.001 0.000 0.196 326 E C 1.684 178.270 176.600 -0.023 0.000 1.047 326 E CA -0.096 56.282 56.400 -0.037 0.000 0.869 326 E CB 0.040 29.713 29.700 -0.045 0.000 0.836 326 E HN 0.119 nan 8.360 nan 0.000 0.520 327 L N 1.446 122.655 121.223 -0.024 0.000 1.970 327 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 327 L C 2.370 179.254 176.870 0.023 0.000 1.071 327 L CA 2.404 57.239 54.840 -0.008 0.000 0.751 327 L CB -0.996 41.062 42.059 -0.002 0.000 0.889 327 L HN 0.105 nan 8.230 nan 0.000 0.432 328 S N -0.341 115.404 115.700 0.075 0.000 2.368 328 S HA -0.234 4.235 4.470 -0.001 0.000 0.225 328 S C 2.014 176.653 174.600 0.064 0.000 1.030 328 S CA 1.147 59.412 58.200 0.108 0.000 0.999 328 S CB -0.782 62.522 63.200 0.174 0.000 0.844 328 S HN 0.554 nan 8.310 nan 0.000 0.459 329 R N 1.341 121.868 120.500 0.044 0.000 2.105 329 R HA 0.026 4.365 4.340 -0.001 0.000 0.239 329 R C 2.194 178.497 176.300 0.006 0.000 1.135 329 R CA 1.546 57.662 56.100 0.026 0.000 0.967 329 R CB -0.319 29.989 30.300 0.013 0.000 0.861 329 R HN 0.450 nan 8.270 nan 0.000 0.442 330 R N 0.111 120.604 120.500 -0.011 0.000 2.362 330 R HA 0.251 4.590 4.340 -0.001 0.000 0.227 330 R C -0.107 176.151 176.300 -0.069 0.000 0.905 330 R CA -0.081 56.000 56.100 -0.030 0.000 1.067 330 R CB 1.051 31.334 30.300 -0.028 0.000 1.078 330 R HN 0.035 nan 8.270 nan 0.000 0.516 331 A N 1.382 124.143 122.820 -0.097 0.000 2.396 331 A HA 0.281 4.600 4.320 -0.001 0.000 0.279 331 A C -0.276 177.141 177.584 -0.280 0.000 1.165 331 A CA 0.325 52.209 52.037 -0.255 0.000 0.824 331 A CB 0.362 19.181 19.000 -0.301 0.000 1.100 331 A HN 0.013 nan 8.150 nan 0.000 0.516 332 T N 3.425 117.797 114.554 -0.304 0.000 2.792 332 T HA 0.552 4.901 4.350 -0.001 0.000 0.280 332 T C -0.665 173.863 174.700 -0.287 0.000 0.990 332 T CA 0.028 62.010 62.100 -0.197 0.000 0.960 332 T CB 0.261 69.092 68.868 -0.061 0.000 0.939 332 T HN 0.360 nan 8.240 nan 0.000 0.439 333 F N 3.195 123.180 119.950 0.059 0.000 2.397 333 F HA 0.637 5.164 4.527 -0.001 0.000 0.331 333 F C 0.634 176.464 175.800 0.049 0.000 1.090 333 F CA -1.371 56.665 58.000 0.060 0.000 1.065 333 F CB 0.784 39.828 39.000 0.073 0.000 1.184 333 F HN 0.427 nan 8.300 nan 0.000 0.499 334 I N -0.330 120.381 120.570 0.236 0.000 2.530 334 I HA 0.651 4.821 4.170 -0.001 0.000 0.297 334 I C -0.693 175.509 176.117 0.142 0.000 1.011 334 I CA -1.162 60.227 61.300 0.149 0.000 1.107 334 I CB 1.814 39.869 38.000 0.092 0.000 1.285 334 I HN 0.466 nan 8.210 nan 0.000 0.436 335 R N 4.226 124.785 120.500 0.098 0.000 2.390 335 R HA 0.625 4.965 4.340 -0.001 0.000 0.291 335 R C -0.289 176.046 176.300 0.057 0.000 1.070 335 R CA -0.612 55.529 56.100 0.069 0.000 1.014 335 R CB 1.424 31.751 30.300 0.045 0.000 1.007 335 R HN 0.697 nan 8.270 nan 0.000 0.466 336 V N -1.366 118.579 119.914 0.052 0.000 3.155 336 V HA 0.682 4.801 4.120 -0.001 0.000 0.313 336 V C 0.116 176.227 176.094 0.030 0.000 1.162 336 V CA -0.894 61.431 62.300 0.043 0.000 1.048 336 V CB 1.976 33.830 31.823 0.051 0.000 1.092 336 V HN 0.872 nan 8.190 nan 0.000 0.447 337 T N 0.000 114.569 114.554 0.025 0.000 3.816 337 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 337 T CA 0.000 62.110 62.100 0.017 0.000 1.349 337 T CB 0.000 68.876 68.868 0.014 0.000 0.612 337 T HN 0.000 nan 8.240 nan 0.000 0.658