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 2xed_1_A DATA FIRST_RESID -3 DATA SEQUENCE QGPAMGIRRI GLVVPSSNVT VETEMPALLS RHPGAEFSFH STRMRMHTVS DATA SEQUENCE PEGLAAMNAQ RERCVLEIAD AAPEVILYAC LVAVMVGGPG EHHRVESAVA DATA SEQUENCE EQLATGGSQA LVRSSAGALV EGLRALDAQR VALVTPYMRP LAEKVVAYLE DATA SEQUENCE AEGFTISDWR ALEVADNTEV GCIPGEQVMA AARSLDLSEV DALVISCAVQ DATA SEQUENCE MPSLPLVETA EREFGIPVLS AATAGAYSIL RSLDLPVAVP GAGRLLRQDS DATA SEQUENCE AV 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 -3 Q HA 0.000 nan 4.340 nan 0.000 0.214 -3 Q C 0.000 175.997 176.000 -0.006 0.000 1.003 -3 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 -3 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 -2 G N 0.137 108.932 108.800 -0.009 0.000 3.022 -2 G HA2 0.703 4.660 3.960 -0.004 0.000 0.284 -2 G HA3 0.703 4.660 3.960 -0.004 0.000 0.284 -2 G C -2.357 172.535 174.900 -0.014 0.000 1.375 -2 G CA -0.835 44.259 45.100 -0.011 0.000 0.902 -2 G HN 0.158 nan 8.290 nan 0.000 0.538 -1 P HA 0.433 nan 4.420 nan 0.000 0.264 -1 P C 0.220 177.504 177.300 -0.026 0.000 1.183 -1 P CA -0.009 63.080 63.100 -0.020 0.000 0.763 -1 P CB 0.631 32.319 31.700 -0.019 0.000 0.807 0 A N 2.974 125.777 122.820 -0.029 0.000 2.567 0 A HA -0.016 4.302 4.320 -0.004 0.000 0.240 0 A C 1.213 178.768 177.584 -0.049 0.000 1.053 0 A CA 0.042 52.055 52.037 -0.040 0.000 0.755 0 A CB -0.217 18.760 19.000 -0.038 0.000 0.978 0 A HN 0.706 nan 8.150 nan 0.000 0.507 1 M N 2.515 122.077 119.600 -0.064 0.000 2.514 1 M HA 0.274 4.752 4.480 -0.004 0.000 0.258 1 M C 1.199 177.451 176.300 -0.079 0.000 1.119 1 M CA 1.794 57.053 55.300 -0.068 0.000 1.111 1 M CB -0.294 32.262 32.600 -0.074 0.000 1.390 1 M HN 1.533 nan 8.290 nan 0.000 0.475 2 G N 0.339 109.083 108.800 -0.094 0.000 2.498 2 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.245 2 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.245 2 G C -0.306 174.508 174.900 -0.143 0.000 1.204 2 G CA -0.334 44.707 45.100 -0.098 0.000 0.933 2 G HN 0.250 nan 8.290 nan 0.000 0.574 3 I N 2.224 122.721 120.570 -0.123 0.000 2.668 3 I HA 0.203 4.371 4.170 -0.004 0.000 0.285 3 I C 0.788 176.806 176.117 -0.165 0.000 1.168 3 I CA 0.125 61.333 61.300 -0.154 0.000 1.424 3 I CB 0.407 38.358 38.000 -0.082 0.000 1.377 3 I HN 0.332 nan 8.210 nan 0.000 0.560 4 R N 6.224 126.566 120.500 -0.263 0.000 2.202 4 R HA 0.354 4.692 4.340 -0.004 0.000 0.334 4 R C -0.212 176.040 176.300 -0.080 0.000 1.036 4 R CA -0.997 54.995 56.100 -0.181 0.000 0.878 4 R CB 0.202 30.348 30.300 -0.257 0.000 1.067 4 R HN 0.333 nan 8.270 nan 0.000 0.457 5 R N 2.543 123.022 120.500 -0.034 0.000 2.216 5 R HA 0.328 4.666 4.340 -0.004 0.000 0.332 5 R C 0.040 176.353 176.300 0.023 0.000 1.056 5 R CA -0.215 55.900 56.100 0.025 0.000 0.901 5 R CB 0.427 30.731 30.300 0.008 0.000 1.039 5 R HN 0.389 nan 8.270 nan 0.000 0.456 6 I N 2.222 122.773 120.570 -0.032 0.000 2.354 6 I HA 0.380 4.548 4.170 -0.004 0.000 0.292 6 I C 0.956 177.147 176.117 0.124 0.000 0.989 6 I CA -0.995 60.297 61.300 -0.012 0.000 1.188 6 I CB 1.306 39.218 38.000 -0.147 0.000 1.342 6 I HN 0.565 nan 8.210 nan 0.000 0.457 7 G N 6.890 115.762 108.800 0.120 0.000 2.348 7 G HA2 0.660 4.617 3.960 -0.004 0.000 0.312 7 G HA3 0.660 4.617 3.960 -0.004 0.000 0.312 7 G C -0.747 174.225 174.900 0.120 0.000 1.126 7 G CA -0.448 44.733 45.100 0.134 0.000 0.865 7 G HN 0.482 nan 8.290 nan 0.000 0.474 8 L N 2.382 123.674 121.223 0.116 0.000 2.349 8 L HA 0.365 4.703 4.340 -0.004 0.000 0.278 8 L C -0.493 176.391 176.870 0.023 0.000 0.996 8 L CA -1.052 53.831 54.840 0.072 0.000 0.825 8 L CB 2.376 44.483 42.059 0.081 0.000 1.243 8 L HN 0.171 nan 8.230 nan 0.000 0.412 9 V N 4.481 124.379 119.914 -0.026 0.000 2.334 9 V HA 0.383 4.500 4.120 -0.004 0.000 0.267 9 V C 0.105 176.084 176.094 -0.192 0.000 1.040 9 V CA -0.543 61.697 62.300 -0.101 0.000 0.866 9 V CB 1.450 33.193 31.823 -0.134 0.000 1.019 9 V HN 0.527 nan 8.190 nan 0.000 0.468 10 V N 3.967 123.802 119.914 -0.133 0.000 2.914 10 V HA 0.768 4.886 4.120 -0.004 0.000 0.314 10 V C -2.825 173.206 176.094 -0.105 0.000 1.084 10 V CA -3.073 59.154 62.300 -0.121 0.000 0.963 10 V CB 2.179 33.962 31.823 -0.066 0.000 1.025 10 V HN 0.558 nan 8.190 nan 0.000 0.432 11 P HA 0.149 nan 4.420 nan 0.000 0.266 11 P C 1.115 178.400 177.300 -0.025 0.000 1.195 11 P CA 0.599 63.667 63.100 -0.052 0.000 0.768 11 P CB 0.870 32.549 31.700 -0.034 0.000 0.838 12 S N 1.703 117.400 115.700 -0.005 0.000 2.374 12 S HA -0.214 4.254 4.470 -0.004 0.000 0.227 12 S C 1.719 176.324 174.600 0.009 0.000 1.037 12 S CA 1.851 60.054 58.200 0.006 0.000 1.024 12 S CB -1.546 61.667 63.200 0.021 0.000 0.861 12 S HN 0.555 nan 8.310 nan 0.000 0.456 13 S N 1.479 117.193 115.700 0.024 0.000 2.561 13 S HA 0.073 4.541 4.470 -0.004 0.000 0.225 13 S C 0.694 175.299 174.600 0.009 0.000 0.977 13 S CA -0.116 58.100 58.200 0.027 0.000 0.926 13 S CB -0.777 62.461 63.200 0.064 0.000 0.769 13 S HN 0.549 nan 8.310 nan 0.000 0.533 14 N N 2.001 120.699 118.700 -0.003 0.000 2.475 14 N HA 0.100 4.838 4.740 -0.004 0.000 0.267 14 N C 0.773 176.269 175.510 -0.024 0.000 1.169 14 N CA 0.449 53.490 53.050 -0.015 0.000 0.947 14 N CB 1.668 40.139 38.487 -0.026 0.000 1.061 14 N HN 0.263 nan 8.380 nan 0.000 0.466 15 V N 0.714 120.612 119.914 -0.027 0.000 3.604 15 V HA 0.161 4.279 4.120 -0.004 0.000 0.277 15 V C 1.551 177.616 176.094 -0.049 0.000 1.399 15 V CA 0.261 62.539 62.300 -0.036 0.000 1.034 15 V CB 0.004 31.810 31.823 -0.029 0.000 0.824 15 V HN 0.502 nan 8.190 nan 0.000 0.439 16 T N 0.532 115.057 114.554 -0.048 0.000 2.896 16 T HA -0.030 4.318 4.350 -0.004 0.000 0.263 16 T C 1.859 176.513 174.700 -0.077 0.000 1.050 16 T CA 1.829 63.894 62.100 -0.057 0.000 1.140 16 T CB 0.362 69.202 68.868 -0.047 0.000 0.877 16 T HN 0.280 nan 8.240 nan 0.000 0.457 17 V N 1.535 121.404 119.914 -0.076 0.000 2.548 17 V HA -0.062 4.056 4.120 -0.004 0.000 0.249 17 V C 2.088 178.094 176.094 -0.147 0.000 1.055 17 V CA 1.641 63.884 62.300 -0.095 0.000 1.065 17 V CB -0.332 31.450 31.823 -0.070 0.000 0.681 17 V HN 0.501 nan 8.190 nan 0.000 0.462 18 E N -0.780 119.339 120.200 -0.134 0.000 2.418 18 E HA -0.097 4.251 4.350 -0.004 0.000 0.197 18 E C 1.911 178.383 176.600 -0.213 0.000 1.026 18 E CA 1.320 57.613 56.400 -0.178 0.000 0.862 18 E CB 0.068 29.704 29.700 -0.107 0.000 0.799 18 E HN 0.622 nan 8.360 nan 0.000 0.518 19 T N 0.155 114.609 114.554 -0.166 0.000 2.988 19 T HA 0.004 4.351 4.350 -0.004 0.000 0.240 19 T C 1.591 176.188 174.700 -0.171 0.000 1.014 19 T CA 0.341 62.352 62.100 -0.149 0.000 1.155 19 T CB 0.033 68.844 68.868 -0.095 0.000 0.872 19 T HN 0.083 nan 8.240 nan 0.000 0.440 20 E N 0.675 120.784 120.200 -0.152 0.000 2.107 20 E HA -0.030 4.318 4.350 -0.004 0.000 0.191 20 E C 2.054 178.547 176.600 -0.177 0.000 0.982 20 E CA 0.799 57.119 56.400 -0.133 0.000 0.809 20 E CB -0.141 29.502 29.700 -0.095 0.000 0.756 20 E HN 0.191 nan 8.360 nan 0.000 0.459 21 M N 0.875 120.322 119.600 -0.255 0.000 2.086 21 M HA -0.076 4.402 4.480 -0.004 0.000 0.261 21 M C -1.270 174.749 176.300 -0.468 0.000 1.067 21 M CA 1.685 56.795 55.300 -0.317 0.000 1.116 21 M CB -0.663 31.751 32.600 -0.309 0.000 1.348 21 M HN -0.057 nan 8.290 nan 0.000 0.407 22 P HA -0.009 nan 4.420 nan 0.000 0.217 22 P C 1.093 178.298 177.300 -0.158 0.000 1.151 22 P CA 1.994 64.774 63.100 -0.533 0.000 0.828 22 P CB -0.395 30.983 31.700 -0.537 0.000 0.788 23 A N -0.148 122.581 122.820 -0.152 0.000 1.877 23 A HA -0.167 4.151 4.320 -0.004 0.000 0.216 23 A C 2.278 179.842 177.584 -0.034 0.000 1.186 23 A CA 1.444 53.441 52.037 -0.067 0.000 0.620 23 A CB -1.675 17.284 19.000 -0.069 0.000 0.822 23 A HN 0.185 nan 8.150 nan 0.000 0.443 24 L N -0.678 120.512 121.223 -0.055 0.000 2.005 24 L HA -0.096 4.242 4.340 -0.004 0.000 0.207 24 L C 2.322 179.198 176.870 0.009 0.000 1.072 24 L CA 1.499 56.324 54.840 -0.025 0.000 0.744 24 L CB -0.209 41.826 42.059 -0.041 0.000 0.895 24 L HN 0.399 nan 8.230 nan 0.000 0.433 25 L N -0.370 120.843 121.223 -0.017 0.000 2.376 25 L HA -0.105 4.233 4.340 -0.004 0.000 0.219 25 L C 2.719 179.713 176.870 0.208 0.000 1.133 25 L CA 0.912 55.744 54.840 -0.014 0.000 0.816 25 L CB -0.426 41.413 42.059 -0.365 0.000 0.933 25 L HN 0.447 nan 8.230 nan 0.000 0.449 26 S N -0.001 115.811 115.700 0.185 0.000 2.442 26 S HA -0.164 4.304 4.470 -0.004 0.000 0.236 26 S C 1.836 176.546 174.600 0.183 0.000 1.007 26 S CA 0.662 58.990 58.200 0.213 0.000 0.965 26 S CB -0.287 62.993 63.200 0.133 0.000 0.773 26 S HN 0.457 nan 8.310 nan 0.000 0.504 27 R N 0.325 120.914 120.500 0.149 0.000 2.317 27 R HA 0.171 4.509 4.340 -0.004 0.000 0.208 27 R C 0.291 176.671 176.300 0.133 0.000 0.914 27 R CA -0.075 56.092 56.100 0.111 0.000 1.060 27 R CB -0.241 30.094 30.300 0.059 0.000 1.015 27 R HN 0.542 nan 8.270 nan 0.000 0.498 28 H N 3.424 122.586 119.070 0.154 0.000 2.975 28 H HA 0.039 4.593 4.556 -0.004 0.000 0.303 28 H C -1.388 174.011 175.328 0.118 0.000 1.023 28 H CA -1.350 54.800 56.048 0.170 0.000 1.473 28 H CB 1.461 31.418 29.762 0.324 0.000 1.498 28 H HN -0.015 nan 8.280 nan 0.000 0.549 29 P HA 0.016 nan 4.420 nan 0.000 0.229 29 P C 0.904 178.301 177.300 0.162 0.000 1.160 29 P CA 0.959 64.106 63.100 0.078 0.000 0.777 29 P CB 0.480 32.175 31.700 -0.008 0.000 0.814 30 G N -1.406 107.617 108.800 0.371 0.000 3.342 30 G HA2 0.519 4.477 3.960 -0.004 0.000 0.252 30 G HA3 0.519 4.477 3.960 -0.004 0.000 0.252 30 G C 0.142 175.089 174.900 0.078 0.000 1.011 30 G CA 0.423 45.660 45.100 0.228 0.000 0.869 30 G HN 0.502 nan 8.290 nan 0.000 0.514 31 A N -0.002 122.817 122.820 -0.001 0.000 2.475 31 A HA 0.803 5.121 4.320 -0.004 0.000 0.301 31 A C -1.524 175.781 177.584 -0.464 0.000 1.059 31 A CA -0.525 51.274 52.037 -0.397 0.000 0.710 31 A CB 2.389 20.923 19.000 -0.776 0.000 1.288 31 A HN 0.008 nan 8.150 nan 0.000 0.408 32 E N 0.123 119.961 120.200 -0.603 0.000 2.227 32 E HA 0.781 5.129 4.350 -0.004 0.000 0.268 32 E C -1.711 174.438 176.600 -0.752 0.000 0.907 32 E CA -0.188 55.944 56.400 -0.447 0.000 0.786 32 E CB 1.140 30.719 29.700 -0.203 0.000 1.191 32 E HN 0.395 nan 8.360 nan 0.000 0.411 33 F N 0.798 120.702 119.950 -0.076 0.000 2.563 33 F HA 0.578 5.103 4.527 -0.004 0.000 0.316 33 F C 0.154 175.788 175.800 -0.277 0.000 1.076 33 F CA -0.810 57.051 58.000 -0.232 0.000 0.921 33 F CB 2.076 40.895 39.000 -0.302 0.000 1.209 33 F HN 0.372 nan 8.300 nan 0.000 0.462 34 S N 0.868 116.406 115.700 -0.270 0.000 2.599 34 S HA 0.863 5.331 4.470 -0.004 0.000 0.294 34 S C -1.447 172.708 174.600 -0.741 0.000 1.094 34 S CA -0.681 57.342 58.200 -0.295 0.000 0.931 34 S CB 1.683 64.861 63.200 -0.036 0.000 1.093 34 S HN 0.366 nan 8.310 nan 0.000 0.488 35 F N 0.904 120.610 119.950 -0.407 0.000 2.547 35 F HA 0.520 5.045 4.527 -0.004 0.000 0.316 35 F C 0.194 175.612 175.800 -0.636 0.000 1.121 35 F CA -0.525 57.260 58.000 -0.359 0.000 0.911 35 F CB 2.072 40.978 39.000 -0.157 0.000 1.179 35 F HN 0.604 nan 8.300 nan 0.000 0.443 36 H N 1.349 120.518 119.070 0.164 0.000 2.782 36 H HA 0.511 5.065 4.556 -0.004 0.000 0.347 36 H C -1.139 174.238 175.328 0.082 0.000 1.038 36 H CA -0.738 55.365 56.048 0.093 0.000 1.255 36 H CB 2.214 32.004 29.762 0.046 0.000 1.623 36 H HN 0.477 nan 8.280 nan 0.000 0.525 37 S N 1.322 117.107 115.700 0.142 0.000 2.568 37 S HA 0.454 4.922 4.470 -0.004 0.000 0.302 37 S C 0.160 174.799 174.600 0.064 0.000 1.082 37 S CA -0.657 57.593 58.200 0.085 0.000 1.009 37 S CB 2.641 65.868 63.200 0.045 0.000 1.069 37 S HN 0.653 nan 8.310 nan 0.000 0.500 38 T N 1.523 116.100 114.554 0.038 0.000 2.876 38 T HA 0.525 4.873 4.350 -0.004 0.000 0.289 38 T C -1.068 173.631 174.700 -0.002 0.000 1.014 38 T CA -0.786 61.327 62.100 0.023 0.000 0.986 38 T CB 0.646 69.530 68.868 0.026 0.000 1.021 38 T HN 0.513 nan 8.240 nan 0.000 0.458 39 R N 3.750 124.250 120.500 -0.001 0.000 2.393 39 R HA 0.608 4.945 4.340 -0.004 0.000 0.310 39 R C -0.213 176.080 176.300 -0.012 0.000 0.968 39 R CA -0.658 55.435 56.100 -0.012 0.000 0.867 39 R CB 1.587 31.886 30.300 -0.002 0.000 1.124 39 R HN 0.649 nan 8.270 nan 0.000 0.450 40 M N 1.305 120.888 119.600 -0.028 0.000 2.243 40 M HA 0.504 4.982 4.480 -0.004 0.000 0.324 40 M C -0.414 175.882 176.300 -0.007 0.000 1.031 40 M CA -0.782 54.508 55.300 -0.016 0.000 0.949 40 M CB 2.141 34.721 32.600 -0.034 0.000 1.615 40 M HN 0.183 nan 8.290 nan 0.000 0.430 41 R N 3.612 124.120 120.500 0.013 0.000 2.401 41 R HA 0.535 4.873 4.340 -0.004 0.000 0.299 41 R C -0.616 175.704 176.300 0.034 0.000 1.064 41 R CA 0.184 56.304 56.100 0.034 0.000 1.000 41 R CB 0.810 31.140 30.300 0.050 0.000 0.973 41 R HN 0.765 nan 8.270 nan 0.000 0.438 42 M N 3.102 122.733 119.600 0.050 0.000 2.426 42 M HA 0.116 4.594 4.480 -0.004 0.000 0.289 42 M C -0.963 175.386 176.300 0.082 0.000 1.168 42 M CA -0.393 54.916 55.300 0.016 0.000 0.933 42 M CB 1.852 34.438 32.600 -0.023 0.000 1.750 42 M HN 0.897 nan 8.290 nan 0.000 0.494 43 H N 0.604 119.675 119.070 0.002 0.000 3.680 43 H HA 0.361 4.915 4.556 -0.003 0.000 0.260 43 H C -0.877 174.456 175.328 0.010 0.000 1.183 43 H CA -0.190 55.861 56.048 0.004 0.000 1.159 43 H CB 0.592 30.355 29.762 0.002 0.000 1.567 43 H HN 0.516 nan 8.280 nan 0.000 0.648 44 T N 2.621 116.979 114.554 -0.328 0.000 2.786 44 T HA 0.346 4.693 4.350 -0.004 0.000 0.283 44 T C -0.067 174.569 174.700 -0.105 0.000 0.992 44 T CA -0.487 61.500 62.100 -0.188 0.000 0.954 44 T CB 2.665 71.380 68.868 -0.255 0.000 0.934 44 T HN 0.021 nan 8.240 nan 0.000 0.440 45 V N 4.526 124.421 119.914 -0.032 0.000 2.162 45 V HA 0.399 4.517 4.120 -0.004 0.000 0.255 45 V C 0.477 176.556 176.094 -0.025 0.000 1.304 45 V CA -0.351 61.942 62.300 -0.011 0.000 1.198 45 V CB -1.070 30.792 31.823 0.065 0.000 1.333 45 V HN 1.022 nan 8.190 nan 0.000 0.493 46 S N 3.289 118.958 115.700 -0.051 0.000 2.627 46 S HA 0.661 5.129 4.470 -0.004 0.000 0.283 46 S C -2.281 172.287 174.600 -0.054 0.000 1.127 46 S CA -1.549 56.623 58.200 -0.047 0.000 0.863 46 S CB 2.424 65.599 63.200 -0.042 0.000 1.121 46 S HN 0.182 nan 8.310 nan 0.000 0.479 47 P HA -0.158 nan 4.420 nan 0.000 0.216 47 P C 1.319 178.598 177.300 -0.036 0.000 1.157 47 P CA 1.542 64.617 63.100 -0.041 0.000 0.880 47 P CB 0.122 31.804 31.700 -0.030 0.000 0.791 48 E N -0.699 119.480 120.200 -0.034 0.000 2.107 48 E HA -0.060 4.288 4.350 -0.004 0.000 0.191 48 E C 2.196 178.770 176.600 -0.044 0.000 0.982 48 E CA 1.623 58.004 56.400 -0.032 0.000 0.809 48 E CB -1.373 28.311 29.700 -0.026 0.000 0.756 48 E HN 0.118 nan 8.360 nan 0.000 0.459 49 G N 0.743 109.503 108.800 -0.066 0.000 2.440 49 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.218 49 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.218 49 G C 1.336 176.201 174.900 -0.058 0.000 1.154 49 G CA 0.828 45.874 45.100 -0.091 0.000 0.767 49 G HN 0.248 nan 8.290 nan 0.000 0.552 50 L N 1.168 122.363 121.223 -0.048 0.000 2.093 50 L HA 0.144 4.481 4.340 -0.004 0.000 0.208 50 L C 3.252 180.118 176.870 -0.007 0.000 1.085 50 L CA 1.488 56.311 54.840 -0.029 0.000 0.755 50 L CB -1.391 40.643 42.059 -0.041 0.000 0.904 50 L HN 0.318 nan 8.230 nan 0.000 0.435 51 A N -0.285 122.527 122.820 -0.012 0.000 1.877 51 A HA -0.143 4.174 4.320 -0.004 0.000 0.216 51 A C 2.525 180.113 177.584 0.006 0.000 1.186 51 A CA 1.847 53.883 52.037 -0.000 0.000 0.620 51 A CB -0.769 18.227 19.000 -0.006 0.000 0.822 51 A HN 0.373 nan 8.150 nan 0.000 0.443 52 A N -0.719 122.099 122.820 -0.003 0.000 1.908 52 A HA -0.182 4.136 4.320 -0.004 0.000 0.218 52 A C 2.304 179.895 177.584 0.012 0.000 1.181 52 A CA 2.016 54.054 52.037 0.002 0.000 0.627 52 A CB -0.550 18.446 19.000 -0.007 0.000 0.818 52 A HN 0.617 nan 8.150 nan 0.000 0.445 53 M N -0.409 119.196 119.600 0.007 0.000 2.086 53 M HA -0.170 4.307 4.480 -0.004 0.000 0.261 53 M C 1.620 177.950 176.300 0.050 0.000 1.067 53 M CA 1.931 57.240 55.300 0.015 0.000 1.116 53 M CB -0.382 32.217 32.600 -0.002 0.000 1.348 53 M HN 0.397 nan 8.290 nan 0.000 0.407 54 N N 1.005 119.749 118.700 0.074 0.000 2.223 54 N HA -0.095 4.643 4.740 -0.004 0.000 0.185 54 N C 1.570 177.136 175.510 0.094 0.000 1.016 54 N CA 1.532 54.661 53.050 0.131 0.000 0.863 54 N CB -0.497 38.052 38.487 0.104 0.000 0.983 54 N HN 0.467 nan 8.380 nan 0.000 0.429 55 A N 0.617 123.470 122.820 0.055 0.000 2.178 55 A HA -0.099 4.219 4.320 -0.004 0.000 0.218 55 A C 1.742 179.354 177.584 0.046 0.000 1.157 55 A CA 0.968 53.031 52.037 0.042 0.000 0.689 55 A CB -0.086 18.930 19.000 0.027 0.000 0.787 55 A HN 0.175 nan 8.150 nan 0.000 0.465 56 Q N -0.817 119.016 119.800 0.055 0.000 2.360 56 Q HA 0.054 4.392 4.340 -0.004 0.000 0.202 56 Q C 1.748 177.790 176.000 0.070 0.000 0.915 56 Q CA 0.180 56.013 55.803 0.050 0.000 0.943 56 Q CB -0.070 28.689 28.738 0.035 0.000 1.064 56 Q HN 0.818 nan 8.270 nan 0.000 0.511 57 R N 1.523 122.087 120.500 0.106 0.000 2.094 57 R HA -0.177 4.161 4.340 -0.004 0.000 0.239 57 R C 1.551 177.912 176.300 0.101 0.000 1.137 57 R CA 1.689 57.883 56.100 0.156 0.000 0.943 57 R CB 0.165 30.574 30.300 0.181 0.000 0.850 57 R HN 0.252 nan 8.270 nan 0.000 0.433 58 E N -0.148 120.092 120.200 0.067 0.000 2.085 58 E HA -0.254 4.094 4.350 -0.004 0.000 0.194 58 E C 2.198 178.823 176.600 0.043 0.000 0.994 58 E CA 1.200 57.629 56.400 0.048 0.000 0.801 58 E CB -0.179 29.540 29.700 0.033 0.000 0.743 58 E HN 0.326 nan 8.360 nan 0.000 0.453 59 R N 0.633 121.157 120.500 0.040 0.000 2.080 59 R HA -0.183 4.155 4.340 -0.004 0.000 0.236 59 R C 2.370 178.691 176.300 0.036 0.000 1.137 59 R CA 1.950 58.070 56.100 0.033 0.000 0.943 59 R CB -0.459 29.858 30.300 0.028 0.000 0.846 59 R HN 0.243 nan 8.270 nan 0.000 0.431 60 C N -0.080 119.246 119.300 0.043 0.000 2.429 60 C HA -0.053 4.405 4.460 -0.004 0.000 0.277 60 C C 2.704 177.723 174.990 0.048 0.000 1.262 60 C CA 0.532 59.575 59.018 0.041 0.000 1.733 60 C CB -0.673 27.089 27.740 0.037 0.000 2.010 60 C HN 0.404 nan 8.230 nan 0.000 0.483 61 V N 0.922 120.873 119.914 0.061 0.000 2.287 61 V HA -0.241 3.876 4.120 -0.004 0.000 0.248 61 V C 2.364 178.481 176.094 0.039 0.000 1.053 61 V CA 1.920 64.255 62.300 0.059 0.000 1.027 61 V CB -0.628 31.233 31.823 0.064 0.000 0.646 61 V HN 0.558 nan 8.190 nan 0.000 0.447 62 L N -0.494 120.749 121.223 0.032 0.000 2.083 62 L HA -0.214 4.124 4.340 -0.004 0.000 0.209 62 L C 2.580 179.461 176.870 0.019 0.000 1.083 62 L CA 1.694 56.547 54.840 0.022 0.000 0.752 62 L CB -0.548 41.523 42.059 0.020 0.000 0.899 62 L HN 0.410 nan 8.230 nan 0.000 0.433 63 E N -0.148 120.065 120.200 0.023 0.000 2.031 63 E HA -0.256 4.092 4.350 -0.004 0.000 0.193 63 E C 2.068 178.680 176.600 0.020 0.000 0.994 63 E CA 1.256 57.668 56.400 0.020 0.000 0.800 63 E CB -0.078 29.636 29.700 0.024 0.000 0.752 63 E HN 0.279 nan 8.360 nan 0.000 0.447 64 I N 0.855 121.441 120.570 0.028 0.000 2.546 64 I HA -0.101 4.067 4.170 -0.004 0.000 0.255 64 I C 2.016 178.140 176.117 0.011 0.000 1.163 64 I CA 0.757 62.075 61.300 0.029 0.000 1.457 64 I CB -0.294 37.734 38.000 0.048 0.000 1.092 64 I HN 0.004 nan 8.210 nan 0.000 0.434 65 A N -0.065 122.763 122.820 0.013 0.000 1.940 65 A HA -0.241 4.077 4.320 -0.004 0.000 0.219 65 A C 1.947 179.524 177.584 -0.012 0.000 1.176 65 A CA 2.057 54.096 52.037 0.003 0.000 0.631 65 A CB -0.869 18.137 19.000 0.010 0.000 0.814 65 A HN 0.446 nan 8.150 nan 0.000 0.446 66 D N -0.003 120.390 120.400 -0.011 0.000 2.265 66 D HA -0.059 4.579 4.640 -0.004 0.000 0.208 66 D C 1.816 178.090 176.300 -0.043 0.000 0.977 66 D CA 1.353 55.341 54.000 -0.020 0.000 0.871 66 D CB -0.231 40.562 40.800 -0.012 0.000 0.925 66 D HN 0.486 nan 8.370 nan 0.000 0.485 67 A N 0.055 122.838 122.820 -0.063 0.000 2.251 67 A HA 0.447 4.765 4.320 -0.004 0.000 0.209 67 A C 1.256 178.754 177.584 -0.143 0.000 1.187 67 A CA 0.811 52.768 52.037 -0.133 0.000 0.823 67 A CB -0.164 18.719 19.000 -0.194 0.000 0.846 67 A HN 0.187 nan 8.150 nan 0.000 0.486 68 A N -0.015 122.757 122.820 -0.081 0.000 2.560 68 A HA -0.098 4.220 4.320 -0.004 0.000 0.299 68 A C -1.492 176.050 177.584 -0.069 0.000 1.484 68 A CA 0.567 52.566 52.037 -0.063 0.000 0.749 68 A CB -2.010 16.955 19.000 -0.058 0.000 1.072 68 A HN 0.522 nan 8.150 nan 0.000 0.426 69 P HA 0.230 nan 4.420 nan 0.000 0.274 69 P C 0.833 178.125 177.300 -0.013 0.000 1.237 69 P CA -0.214 62.867 63.100 -0.033 0.000 0.793 69 P CB 0.602 32.308 31.700 0.010 0.000 0.977 70 E N -0.415 119.782 120.200 -0.006 0.000 2.072 70 E HA 0.001 4.349 4.350 -0.004 0.000 0.190 70 E C 0.197 176.805 176.600 0.014 0.000 0.982 70 E CA 1.049 57.449 56.400 -0.001 0.000 0.803 70 E CB 0.074 29.771 29.700 -0.004 0.000 0.755 70 E HN 0.281 nan 8.360 nan 0.000 0.453 71 V N 0.668 120.598 119.914 0.026 0.000 2.925 71 V HA 0.441 4.559 4.120 -0.004 0.000 0.311 71 V C -0.548 175.576 176.094 0.050 0.000 1.104 71 V CA -0.870 61.452 62.300 0.036 0.000 0.954 71 V CB 2.224 34.070 31.823 0.039 0.000 1.022 71 V HN -0.005 nan 8.190 nan 0.000 0.427 72 I N 3.433 124.038 120.570 0.059 0.000 2.465 72 I HA 0.500 4.668 4.170 -0.004 0.000 0.291 72 I C -1.106 175.064 176.117 0.090 0.000 1.014 72 I CA -0.651 60.694 61.300 0.075 0.000 1.093 72 I CB 2.016 40.062 38.000 0.076 0.000 1.267 72 I HN 0.483 nan 8.210 nan 0.000 0.431 73 L N 7.372 128.650 121.223 0.092 0.000 2.287 73 L HA 0.382 4.720 4.340 -0.004 0.000 0.287 73 L C -1.121 175.814 176.870 0.108 0.000 1.022 73 L CA -0.306 54.592 54.840 0.097 0.000 0.814 73 L CB 0.821 42.926 42.059 0.076 0.000 1.217 73 L HN 0.420 nan 8.230 nan 0.000 0.420 74 Y N 4.862 125.176 120.300 0.022 0.000 2.585 74 Y HA 0.374 4.922 4.550 -0.003 0.000 0.354 74 Y C 1.137 177.040 175.900 0.005 0.000 1.024 74 Y CA 0.413 58.522 58.100 0.015 0.000 1.321 74 Y CB 1.166 39.633 38.460 0.013 0.000 1.151 74 Y HN 0.840 nan 8.280 nan 0.000 0.525 75 A N 3.861 126.588 122.820 -0.154 0.000 1.929 75 A HA -0.119 4.199 4.320 -0.004 0.000 0.216 75 A C 1.044 178.602 177.584 -0.043 0.000 1.176 75 A CA 0.626 52.621 52.037 -0.070 0.000 0.628 75 A CB -0.601 18.346 19.000 -0.088 0.000 0.816 75 A HN 0.678 nan 8.150 nan 0.000 0.444 76 C N 0.741 119.988 119.300 -0.088 0.000 2.464 76 C HA 0.461 4.919 4.460 -0.004 0.000 0.370 76 C C 1.865 176.886 174.990 0.051 0.000 1.267 76 C CA -0.398 58.611 59.018 -0.015 0.000 1.781 76 C CB -1.361 26.355 27.740 -0.040 0.000 2.431 76 C HN 0.639 nan 8.230 nan 0.000 0.556 77 L N 5.958 127.199 121.223 0.030 0.000 2.027 77 L HA -0.002 4.335 4.340 -0.004 0.000 0.206 77 L C 2.245 179.063 176.870 -0.087 0.000 1.074 77 L CA 1.786 56.617 54.840 -0.016 0.000 0.745 77 L CB -0.280 41.777 42.059 -0.003 0.000 0.898 77 L HN 0.640 nan 8.230 nan 0.000 0.433 78 V N -0.031 119.821 119.914 -0.104 0.000 2.667 78 V HA -0.169 3.949 4.120 -0.004 0.000 0.252 78 V C 2.641 178.627 176.094 -0.179 0.000 1.065 78 V CA 1.472 63.604 62.300 -0.279 0.000 1.083 78 V CB -0.189 31.211 31.823 -0.705 0.000 0.692 78 V HN 0.590 nan 8.190 nan 0.000 0.468 79 A N -0.555 122.223 122.820 -0.069 0.000 1.948 79 A HA -0.166 4.152 4.320 -0.004 0.000 0.220 79 A C 2.285 179.883 177.584 0.023 0.000 1.177 79 A CA 2.408 54.454 52.037 0.015 0.000 0.636 79 A CB -0.549 18.526 19.000 0.125 0.000 0.815 79 A HN 0.446 nan 8.150 nan 0.000 0.449 80 V N -0.730 119.181 119.914 -0.005 0.000 2.331 80 V HA -0.163 3.955 4.120 -0.004 0.000 0.242 80 V C 2.531 178.552 176.094 -0.122 0.000 1.034 80 V CA 1.795 64.058 62.300 -0.062 0.000 1.027 80 V CB -0.588 31.192 31.823 -0.072 0.000 0.667 80 V HN 0.538 nan 8.190 nan 0.000 0.457 81 M N -0.446 118.991 119.600 -0.270 0.000 2.374 81 M HA -0.103 4.374 4.480 -0.004 0.000 0.264 81 M C 2.257 178.511 176.300 -0.076 0.000 1.067 81 M CA 1.101 56.186 55.300 -0.359 0.000 1.103 81 M CB -0.357 31.913 32.600 -0.551 0.000 1.402 81 M HN 0.302 nan 8.290 nan 0.000 0.444 82 V N 0.516 120.369 119.914 -0.102 0.000 2.568 82 V HA -0.177 3.940 4.120 -0.004 0.000 0.253 82 V C 2.047 178.140 176.094 -0.002 0.000 1.072 82 V CA 2.218 64.479 62.300 -0.064 0.000 1.084 82 V CB -0.780 30.987 31.823 -0.094 0.000 0.676 82 V HN 0.584 nan 8.190 nan 0.000 0.469 83 G N -1.133 107.682 108.800 0.024 0.000 2.744 83 G HA2 0.400 4.357 3.960 -0.004 0.000 0.211 83 G HA3 0.400 4.357 3.960 -0.004 0.000 0.211 83 G C 0.814 175.764 174.900 0.084 0.000 1.143 83 G CA 0.688 45.815 45.100 0.045 0.000 0.788 83 G HN 1.379 nan 8.290 nan 0.000 0.534 84 G N -0.708 108.181 108.800 0.148 0.000 2.712 84 G HA2 -0.023 3.935 3.960 -0.004 0.000 0.683 84 G HA3 -0.023 3.935 3.960 -0.004 0.000 0.683 84 G C -2.897 172.086 174.900 0.140 0.000 1.320 84 G CA -0.761 44.422 45.100 0.138 0.000 0.847 84 G HN 0.179 nan 8.290 nan 0.000 0.553 85 P HA 0.309 nan 4.420 nan 0.000 0.263 85 P C 1.199 178.385 177.300 -0.190 0.000 1.175 85 P CA 2.495 65.388 63.100 -0.346 0.000 0.761 85 P CB 0.468 32.034 31.700 -0.224 0.000 0.794 86 G N 2.524 111.180 108.800 -0.241 0.000 2.199 86 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.254 86 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.254 86 G C 1.185 176.150 174.900 0.108 0.000 0.982 86 G CA 0.579 45.678 45.100 -0.002 0.000 0.632 86 G HN 0.531 nan 8.290 nan 0.000 0.529 87 E N 1.039 121.390 120.200 0.252 0.000 2.153 87 E HA -0.150 4.198 4.350 -0.004 0.000 0.194 87 E C 2.205 178.876 176.600 0.119 0.000 0.988 87 E CA 1.928 58.441 56.400 0.188 0.000 0.811 87 E CB -0.427 29.399 29.700 0.210 0.000 0.746 87 E HN 0.826 nan 8.360 nan 0.000 0.466 88 H N -1.094 118.069 119.070 0.154 0.000 2.421 88 H HA -0.131 4.422 4.556 -0.005 0.000 0.298 88 H C 1.462 176.739 175.328 -0.084 0.000 1.087 88 H CA 1.683 57.714 56.048 -0.029 0.000 1.330 88 H CB -0.495 29.231 29.762 -0.060 0.000 1.388 88 H HN 0.380 nan 8.280 nan 0.000 0.526 89 H N 1.222 120.045 119.070 -0.411 0.000 2.363 89 H HA 0.043 4.597 4.556 -0.004 0.000 0.301 89 H C 2.465 177.718 175.328 -0.124 0.000 1.074 89 H CA 0.868 56.755 56.048 -0.268 0.000 1.354 89 H CB 0.135 29.725 29.762 -0.287 0.000 1.397 89 H HN 0.360 nan 8.280 nan 0.000 0.516 90 R N 0.313 120.823 120.500 0.018 0.000 2.081 90 R HA -0.088 4.250 4.340 -0.004 0.000 0.235 90 R C 2.495 178.770 176.300 -0.043 0.000 1.131 90 R CA 1.145 57.239 56.100 -0.009 0.000 0.960 90 R CB -0.111 30.183 30.300 -0.010 0.000 0.856 90 R HN 0.058 nan 8.270 nan 0.000 0.436 91 V N 1.026 120.893 119.914 -0.079 0.000 2.323 91 V HA -0.202 3.916 4.120 -0.004 0.000 0.244 91 V C 1.972 177.988 176.094 -0.130 0.000 1.041 91 V CA 1.754 63.955 62.300 -0.165 0.000 1.025 91 V CB -0.417 31.218 31.823 -0.313 0.000 0.656 91 V HN 0.345 nan 8.190 nan 0.000 0.451 92 E N 0.262 120.414 120.200 -0.080 0.000 2.085 92 E HA -0.238 4.110 4.350 -0.004 0.000 0.194 92 E C 2.394 178.990 176.600 -0.007 0.000 0.994 92 E CA 1.688 58.072 56.400 -0.027 0.000 0.801 92 E CB -0.284 29.421 29.700 0.008 0.000 0.743 92 E HN 0.569 nan 8.360 nan 0.000 0.453 93 S N 0.458 116.157 115.700 -0.003 0.000 2.383 93 S HA -0.096 4.371 4.470 -0.004 0.000 0.227 93 S C 2.121 176.719 174.600 -0.004 0.000 1.026 93 S CA 1.009 59.212 58.200 0.006 0.000 0.981 93 S CB -0.082 63.125 63.200 0.012 0.000 0.818 93 S HN 0.300 nan 8.310 nan 0.000 0.472 94 A N 0.999 123.808 122.820 -0.018 0.000 1.902 94 A HA 0.026 4.343 4.320 -0.004 0.000 0.217 94 A C 2.356 179.935 177.584 -0.008 0.000 1.181 94 A CA 1.803 53.829 52.037 -0.018 0.000 0.623 94 A CB -1.061 17.919 19.000 -0.032 0.000 0.818 94 A HN 0.488 nan 8.150 nan 0.000 0.443 95 V N -0.154 119.753 119.914 -0.011 0.000 2.358 95 V HA -0.221 3.897 4.120 -0.004 0.000 0.246 95 V C 3.041 179.147 176.094 0.020 0.000 1.047 95 V CA 1.872 64.180 62.300 0.014 0.000 1.035 95 V CB -1.315 30.526 31.823 0.029 0.000 0.658 95 V HN 0.605 nan 8.190 nan 0.000 0.452 96 A N -0.235 122.595 122.820 0.016 0.000 1.902 96 A HA -0.281 4.037 4.320 -0.004 0.000 0.217 96 A C 2.305 179.897 177.584 0.014 0.000 1.181 96 A CA 2.060 54.108 52.037 0.018 0.000 0.623 96 A CB -0.503 18.509 19.000 0.020 0.000 0.818 96 A HN 0.641 nan 8.150 nan 0.000 0.443 97 E N -0.582 119.624 120.200 0.010 0.000 2.072 97 E HA -0.270 4.078 4.350 -0.004 0.000 0.191 97 E C 2.213 178.818 176.600 0.009 0.000 0.985 97 E CA 1.311 57.716 56.400 0.008 0.000 0.801 97 E CB -0.206 29.497 29.700 0.004 0.000 0.750 97 E HN 0.758 nan 8.360 nan 0.000 0.452 98 Q N 0.347 120.153 119.800 0.011 0.000 2.050 98 Q HA -0.187 4.151 4.340 -0.004 0.000 0.202 98 Q C 2.367 178.376 176.000 0.014 0.000 0.980 98 Q CA 1.528 57.339 55.803 0.013 0.000 0.840 98 Q CB -0.079 28.670 28.738 0.018 0.000 0.898 98 Q HN 0.373 nan 8.270 nan 0.000 0.424 99 L N 0.150 121.383 121.223 0.017 0.000 2.046 99 L HA -0.183 4.155 4.340 -0.004 0.000 0.208 99 L C 2.585 179.461 176.870 0.011 0.000 1.077 99 L CA 1.102 55.952 54.840 0.016 0.000 0.747 99 L CB -0.601 41.470 42.059 0.019 0.000 0.896 99 L HN 0.294 nan 8.230 nan 0.000 0.432 100 A N 0.082 122.908 122.820 0.010 0.000 1.930 100 A HA -0.203 4.114 4.320 -0.004 0.000 0.217 100 A C 2.422 180.009 177.584 0.006 0.000 1.175 100 A CA 2.073 54.114 52.037 0.007 0.000 0.627 100 A CB -0.975 18.029 19.000 0.007 0.000 0.815 100 A HN 0.529 nan 8.150 nan 0.000 0.443 101 T N -3.264 111.294 114.554 0.006 0.000 3.007 101 T HA 0.096 4.444 4.350 -0.004 0.000 0.270 101 T C 1.431 176.134 174.700 0.005 0.000 1.107 101 T CA 1.406 63.509 62.100 0.005 0.000 1.118 101 T CB -0.297 68.575 68.868 0.005 0.000 0.889 101 T HN 0.415 nan 8.240 nan 0.000 0.506 102 G N -0.242 108.561 108.800 0.005 0.000 3.233 102 G HA2 0.463 4.421 3.960 -0.004 0.000 0.234 102 G HA3 0.463 4.421 3.960 -0.004 0.000 0.234 102 G C 1.109 176.010 174.900 0.002 0.000 1.137 102 G CA -0.097 45.005 45.100 0.004 0.000 0.763 102 G HN 1.083 nan 8.290 nan 0.000 0.549 103 G N -0.251 108.550 108.800 0.002 0.000 2.143 103 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.248 103 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.248 103 G C 0.464 175.364 174.900 -0.001 0.000 0.991 103 G CA 0.537 45.637 45.100 0.000 0.000 0.689 103 G HN 1.029 nan 8.290 nan 0.000 0.522 104 S N -0.482 115.219 115.700 0.001 0.000 2.537 104 S HA 0.540 5.007 4.470 -0.004 0.000 0.275 104 S C 1.295 175.896 174.600 0.002 0.000 1.272 104 S CA -0.095 58.106 58.200 0.001 0.000 1.050 104 S CB 1.033 64.235 63.200 0.003 0.000 0.961 104 S HN 0.253 nan 8.310 nan 0.000 0.496 105 Q N 2.307 122.107 119.800 -0.000 0.000 2.319 105 Q HA 0.293 4.631 4.340 -0.004 0.000 0.202 105 Q C 0.754 176.757 176.000 0.005 0.000 0.896 105 Q CA 0.105 55.909 55.803 0.001 0.000 0.942 105 Q CB -0.372 28.365 28.738 -0.003 0.000 1.083 105 Q HN 0.759 nan 8.270 nan 0.000 0.510 106 A N 1.511 124.334 122.820 0.006 0.000 2.561 106 A HA 0.139 4.457 4.320 -0.004 0.000 0.234 106 A C -0.007 177.589 177.584 0.019 0.000 1.055 106 A CA -0.207 51.837 52.037 0.012 0.000 0.756 106 A CB 0.061 19.070 19.000 0.015 0.000 0.986 106 A HN 0.157 nan 8.150 nan 0.000 0.505 107 L N 1.967 123.203 121.223 0.022 0.000 2.453 107 L HA 0.426 4.764 4.340 -0.004 0.000 0.261 107 L C 0.252 177.145 176.870 0.038 0.000 1.179 107 L CA 0.222 55.079 54.840 0.028 0.000 0.813 107 L CB 1.252 43.326 42.059 0.025 0.000 1.110 107 L HN 0.435 nan 8.230 nan 0.000 0.466 108 V N 3.301 123.241 119.914 0.043 0.000 2.531 108 V HA 0.666 4.784 4.120 -0.004 0.000 0.301 108 V C -0.047 176.083 176.094 0.060 0.000 1.034 108 V CA -0.918 61.415 62.300 0.056 0.000 0.865 108 V CB 1.778 33.631 31.823 0.051 0.000 0.995 108 V HN 0.634 nan 8.190 nan 0.000 0.424 109 R N 2.138 122.681 120.500 0.072 0.000 2.912 109 R HA 0.848 5.186 4.340 -0.004 0.000 0.262 109 R C -0.579 175.779 176.300 0.096 0.000 1.057 109 R CA -0.652 55.491 56.100 0.071 0.000 0.981 109 R CB 2.322 32.657 30.300 0.058 0.000 1.201 109 R HN 0.878 nan 8.270 nan 0.000 0.484 110 S N -1.599 114.148 115.700 0.078 0.000 2.569 110 S HA 0.313 4.781 4.470 -0.004 0.000 0.280 110 S C 0.487 175.112 174.600 0.042 0.000 1.111 110 S CA -0.707 57.555 58.200 0.104 0.000 0.887 110 S CB 1.981 65.240 63.200 0.097 0.000 1.095 110 S HN 0.392 nan 8.310 nan 0.000 0.476 111 S N 1.120 116.850 115.700 0.051 0.000 2.383 111 S HA -0.097 4.371 4.470 -0.004 0.000 0.229 111 S C 2.183 176.749 174.600 -0.057 0.000 1.030 111 S CA 1.497 59.699 58.200 0.004 0.000 1.002 111 S CB -0.897 62.309 63.200 0.011 0.000 0.829 111 S HN 0.942 nan 8.310 nan 0.000 0.467 112 A N 1.594 124.358 122.820 -0.093 0.000 1.858 112 A HA 0.056 4.374 4.320 -0.004 0.000 0.216 112 A C 2.392 179.779 177.584 -0.327 0.000 1.190 112 A CA 1.778 53.682 52.037 -0.222 0.000 0.617 112 A CB -1.539 17.289 19.000 -0.286 0.000 0.827 112 A HN 0.518 nan 8.150 nan 0.000 0.443 113 G N -0.652 107.889 108.800 -0.432 0.000 2.442 113 G HA2 -0.002 3.956 3.960 -0.004 0.000 0.219 113 G HA3 -0.002 3.956 3.960 -0.004 0.000 0.219 113 G C 1.708 176.470 174.900 -0.229 0.000 1.141 113 G CA 1.523 46.232 45.100 -0.651 0.000 0.763 113 G HN 0.834 nan 8.290 nan 0.000 0.554 114 A N 0.326 123.088 122.820 -0.096 0.000 1.933 114 A HA 0.083 4.401 4.320 -0.004 0.000 0.218 114 A C 2.327 179.906 177.584 -0.007 0.000 1.175 114 A CA 1.591 53.629 52.037 0.001 0.000 0.628 114 A CB -0.398 18.621 19.000 0.031 0.000 0.814 114 A HN 0.404 nan 8.150 nan 0.000 0.444 115 L N 0.060 121.247 121.223 -0.061 0.000 2.012 115 L HA -0.130 4.208 4.340 -0.004 0.000 0.210 115 L C 2.424 179.248 176.870 -0.077 0.000 1.073 115 L CA 1.933 56.724 54.840 -0.081 0.000 0.748 115 L CB -0.616 41.381 42.059 -0.103 0.000 0.891 115 L HN 0.171 nan 8.230 nan 0.000 0.431 116 V N -0.281 119.617 119.914 -0.027 0.000 2.287 116 V HA -0.339 3.779 4.120 -0.004 0.000 0.248 116 V C 2.587 178.777 176.094 0.160 0.000 1.053 116 V CA 2.099 64.484 62.300 0.141 0.000 1.027 116 V CB -0.705 31.227 31.823 0.182 0.000 0.646 116 V HN 0.592 nan 8.190 nan 0.000 0.447 117 E N 0.138 120.399 120.200 0.101 0.000 2.058 117 E HA -0.197 4.151 4.350 -0.004 0.000 0.194 117 E C 2.277 178.925 176.600 0.079 0.000 0.997 117 E CA 1.470 57.958 56.400 0.146 0.000 0.801 117 E CB -0.448 29.365 29.700 0.188 0.000 0.746 117 E HN 0.595 nan 8.360 nan 0.000 0.450 118 G N 0.937 109.724 108.800 -0.022 0.000 2.402 118 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.216 118 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.216 118 G C 1.581 176.370 174.900 -0.185 0.000 1.162 118 G CA 0.547 45.508 45.100 -0.232 0.000 0.777 118 G HN 0.186 nan 8.290 nan 0.000 0.539 119 L N -0.212 120.936 121.223 -0.126 0.000 2.042 119 L HA -0.077 4.261 4.340 -0.004 0.000 0.210 119 L C 3.167 180.082 176.870 0.076 0.000 1.076 119 L CA 1.101 55.862 54.840 -0.132 0.000 0.749 119 L CB -0.297 41.462 42.059 -0.500 0.000 0.893 119 L HN 0.153 nan 8.230 nan 0.000 0.432 120 R N -0.379 120.231 120.500 0.183 0.000 2.115 120 R HA -0.078 4.259 4.340 -0.004 0.000 0.230 120 R C 2.369 178.716 176.300 0.079 0.000 1.111 120 R CA 1.132 57.343 56.100 0.186 0.000 0.976 120 R CB -0.347 30.069 30.300 0.194 0.000 0.870 120 R HN 0.344 nan 8.270 nan 0.000 0.445 121 A N 0.759 123.579 122.820 -0.000 0.000 1.968 121 A HA -0.081 4.237 4.320 -0.004 0.000 0.217 121 A C 1.763 179.312 177.584 -0.058 0.000 1.169 121 A CA 0.891 52.901 52.037 -0.045 0.000 0.638 121 A CB -0.096 18.763 19.000 -0.234 0.000 0.812 121 A HN 0.089 nan 8.150 nan 0.000 0.446 122 L N -0.119 121.058 121.223 -0.076 0.000 2.610 122 L HA 0.027 4.365 4.340 -0.004 0.000 0.232 122 L C -0.095 176.778 176.870 0.005 0.000 1.149 122 L CA 0.860 55.670 54.840 -0.049 0.000 0.872 122 L CB -1.071 40.944 42.059 -0.073 0.000 0.992 122 L HN 0.417 nan 8.230 nan 0.000 0.447 123 D N -0.733 119.689 120.400 0.037 0.000 2.811 123 D HA -0.202 4.435 4.640 -0.004 0.000 0.231 123 D C 0.605 176.953 176.300 0.079 0.000 1.157 123 D CA 0.989 55.025 54.000 0.060 0.000 0.716 123 D CB -1.105 39.719 40.800 0.040 0.000 1.077 123 D HN 0.373 nan 8.370 nan 0.000 0.428 124 A N 0.023 122.906 122.820 0.106 0.000 2.366 124 A HA 0.393 4.710 4.320 -0.004 0.000 0.272 124 A C 1.239 178.968 177.584 0.241 0.000 1.135 124 A CA 0.087 52.193 52.037 0.115 0.000 0.804 124 A CB 1.301 20.320 19.000 0.032 0.000 1.064 124 A HN 0.098 nan 8.150 nan 0.000 0.499 125 Q N 1.958 121.867 119.800 0.181 0.000 2.548 125 Q HA 0.183 4.521 4.340 -0.004 0.000 0.230 125 Q C 0.383 176.509 176.000 0.211 0.000 0.899 125 Q CA 1.072 57.004 55.803 0.215 0.000 0.936 125 Q CB 0.280 29.081 28.738 0.105 0.000 1.114 125 Q HN 0.721 nan 8.270 nan 0.000 0.606 126 R N 0.131 120.703 120.500 0.119 0.000 2.265 126 R HA 0.637 4.975 4.340 -0.004 0.000 0.319 126 R C -1.360 174.969 176.300 0.049 0.000 1.006 126 R CA -0.370 55.782 56.100 0.086 0.000 0.880 126 R CB 1.842 32.175 30.300 0.056 0.000 1.077 126 R HN 0.012 nan 8.270 nan 0.000 0.454 127 V N 1.889 121.826 119.914 0.038 0.000 2.789 127 V HA 0.752 4.870 4.120 -0.004 0.000 0.311 127 V C -0.644 175.450 176.094 -0.000 0.000 1.073 127 V CA -0.943 61.345 62.300 -0.021 0.000 0.921 127 V CB 2.029 33.789 31.823 -0.104 0.000 1.009 127 V HN 0.889 nan 8.190 nan 0.000 0.426 128 A N 4.618 127.423 122.820 -0.025 0.000 2.374 128 A HA 0.991 5.309 4.320 -0.004 0.000 0.317 128 A C -1.232 176.347 177.584 -0.008 0.000 1.094 128 A CA -0.598 51.438 52.037 -0.002 0.000 0.765 128 A CB 1.356 20.327 19.000 -0.047 0.000 1.268 128 A HN 0.775 nan 8.150 nan 0.000 0.438 129 L N 1.579 122.835 121.223 0.054 0.000 2.386 129 L HA 0.683 5.021 4.340 -0.004 0.000 0.271 129 L C -0.964 175.945 176.870 0.065 0.000 0.993 129 L CA -1.037 53.832 54.840 0.049 0.000 0.819 129 L CB 2.072 44.175 42.059 0.073 0.000 1.294 129 L HN 0.406 nan 8.230 nan 0.000 0.414 130 V N 0.805 120.724 119.914 0.008 0.000 2.495 130 V HA 0.736 4.854 4.120 -0.004 0.000 0.298 130 V C 0.006 176.063 176.094 -0.062 0.000 1.031 130 V CA -0.385 61.913 62.300 -0.004 0.000 0.871 130 V CB 1.986 33.793 31.823 -0.027 0.000 0.988 130 V HN 0.924 nan 8.190 nan 0.000 0.432 131 T N 1.799 116.301 114.554 -0.086 0.000 2.916 131 T HA 0.547 4.895 4.350 -0.004 0.000 0.305 131 T C -2.510 172.009 174.700 -0.301 0.000 1.119 131 T CA -1.845 60.072 62.100 -0.306 0.000 1.008 131 T CB 2.767 71.451 68.868 -0.305 0.000 1.129 131 T HN 0.436 nan 8.240 nan 0.000 0.480 132 P HA 0.143 nan 4.420 nan 0.000 0.249 132 P C -0.254 176.969 177.300 -0.128 0.000 1.229 132 P CA -0.103 62.849 63.100 -0.247 0.000 0.788 132 P CB -0.207 31.361 31.700 -0.219 0.000 1.072 133 Y N 0.127 120.443 120.300 0.026 0.000 2.330 133 Y HA 0.151 4.699 4.550 -0.004 0.000 0.341 133 Y C 1.822 177.747 175.900 0.041 0.000 1.278 133 Y CA -0.926 57.185 58.100 0.019 0.000 1.453 133 Y CB -0.374 38.083 38.460 -0.004 0.000 1.342 133 Y HN -0.163 nan 8.280 nan 0.000 0.590 134 M N 1.379 121.109 119.600 0.216 0.000 2.250 134 M HA 0.029 4.507 4.480 -0.004 0.000 0.325 134 M C 1.383 177.780 176.300 0.162 0.000 1.084 134 M CA 0.426 55.812 55.300 0.142 0.000 1.161 134 M CB 0.094 32.747 32.600 0.088 0.000 1.481 134 M HN 0.719 nan 8.290 nan 0.000 0.449 135 R N 1.709 122.308 120.500 0.166 0.000 2.096 135 R HA -0.167 4.170 4.340 -0.004 0.000 0.240 135 R C -0.696 175.674 176.300 0.117 0.000 1.139 135 R CA 1.549 57.783 56.100 0.225 0.000 0.952 135 R CB -1.550 28.904 30.300 0.256 0.000 0.854 135 R HN 0.558 nan 8.270 nan 0.000 0.436 136 P HA -0.141 nan 4.420 nan 0.000 0.218 136 P C 1.101 178.372 177.300 -0.048 0.000 1.148 136 P CA 1.221 64.329 63.100 0.013 0.000 0.822 136 P CB 0.005 31.713 31.700 0.014 0.000 0.784 137 L N -1.408 119.781 121.223 -0.057 0.000 2.109 137 L HA -0.090 4.248 4.340 -0.004 0.000 0.207 137 L C 2.448 179.208 176.870 -0.184 0.000 1.086 137 L CA 1.274 56.015 54.840 -0.165 0.000 0.760 137 L CB -1.131 40.779 42.059 -0.248 0.000 0.910 137 L HN -0.049 nan 8.230 nan 0.000 0.437 138 A N 0.113 122.902 122.820 -0.052 0.000 1.877 138 A HA -0.255 4.063 4.320 -0.004 0.000 0.216 138 A C 2.174 179.476 177.584 -0.471 0.000 1.186 138 A CA 1.830 53.787 52.037 -0.133 0.000 0.620 138 A CB -0.476 18.480 19.000 -0.073 0.000 0.822 138 A HN 0.398 nan 8.150 nan 0.000 0.443 139 E N -0.354 119.577 120.200 -0.447 0.000 2.110 139 E HA -0.173 4.175 4.350 -0.004 0.000 0.193 139 E C 2.035 178.492 176.600 -0.237 0.000 0.988 139 E CA 1.304 57.455 56.400 -0.415 0.000 0.804 139 E CB -0.053 29.543 29.700 -0.173 0.000 0.745 139 E HN 0.584 nan 8.360 nan 0.000 0.458 140 K N -0.057 120.244 120.400 -0.165 0.000 2.097 140 K HA -0.112 4.206 4.320 -0.004 0.000 0.205 140 K C 2.098 178.660 176.600 -0.064 0.000 1.050 140 K CA 1.060 57.293 56.287 -0.090 0.000 0.938 140 K CB 0.004 32.456 32.500 -0.081 0.000 0.718 140 K HN 0.028 nan 8.250 nan 0.000 0.442 141 V N 1.177 121.011 119.914 -0.134 0.000 2.295 141 V HA -0.244 3.874 4.120 -0.004 0.000 0.246 141 V C 2.334 178.396 176.094 -0.054 0.000 1.049 141 V CA 1.563 63.812 62.300 -0.086 0.000 1.024 141 V CB -0.428 31.352 31.823 -0.072 0.000 0.648 141 V HN 0.068 nan 8.190 nan 0.000 0.447 142 V N 0.445 120.237 119.914 -0.203 0.000 2.282 142 V HA -0.326 3.792 4.120 -0.004 0.000 0.249 142 V C 2.715 178.782 176.094 -0.044 0.000 1.057 142 V CA 2.308 64.491 62.300 -0.195 0.000 1.032 142 V CB -1.240 30.311 31.823 -0.452 0.000 0.645 142 V HN 0.582 nan 8.190 nan 0.000 0.447 143 A N -1.533 121.265 122.820 -0.036 0.000 1.930 143 A HA -0.246 4.072 4.320 -0.004 0.000 0.217 143 A C 2.131 179.751 177.584 0.059 0.000 1.175 143 A CA 1.895 53.939 52.037 0.012 0.000 0.627 143 A CB -0.731 18.268 19.000 -0.000 0.000 0.815 143 A HN 0.632 nan 8.150 nan 0.000 0.443 144 Y N -0.294 120.000 120.300 -0.010 0.000 2.145 144 Y HA -0.184 4.365 4.550 -0.002 0.000 0.286 144 Y C 2.026 177.977 175.900 0.085 0.000 1.145 144 Y CA 1.704 59.823 58.100 0.032 0.000 1.148 144 Y CB -0.075 38.396 38.460 0.019 0.000 0.981 144 Y HN 0.228 nan 8.280 nan 0.000 0.507 145 L N 0.526 121.938 121.223 0.314 0.000 2.156 145 L HA -0.152 4.186 4.340 -0.004 0.000 0.208 145 L C 2.164 179.210 176.870 0.294 0.000 1.095 145 L CA 1.582 56.635 54.840 0.354 0.000 0.770 145 L CB -1.123 41.079 42.059 0.239 0.000 0.914 145 L HN 0.301 nan 8.230 nan 0.000 0.439 146 E N -0.667 119.624 120.200 0.153 0.000 2.077 146 E HA -0.220 4.128 4.350 -0.004 0.000 0.193 146 E C 2.249 178.860 176.600 0.018 0.000 0.989 146 E CA 1.229 57.681 56.400 0.087 0.000 0.800 146 E CB -0.159 29.573 29.700 0.054 0.000 0.746 146 E HN 0.489 nan 8.360 nan 0.000 0.452 147 A N 1.480 124.288 122.820 -0.021 0.000 1.940 147 A HA -0.199 4.119 4.320 -0.004 0.000 0.219 147 A C 1.809 179.335 177.584 -0.095 0.000 1.176 147 A CA 1.223 53.209 52.037 -0.084 0.000 0.631 147 A CB -0.273 18.633 19.000 -0.157 0.000 0.814 147 A HN 0.090 nan 8.150 nan 0.000 0.446 148 E N -1.250 118.914 120.200 -0.060 0.000 2.516 148 E HA 0.106 4.454 4.350 -0.004 0.000 0.199 148 E C 1.291 177.694 176.600 -0.328 0.000 1.069 148 E CA 0.751 57.096 56.400 -0.093 0.000 0.876 148 E CB -0.209 29.559 29.700 0.113 0.000 0.843 148 E HN 0.844 nan 8.360 nan 0.000 0.530 149 G N 0.757 109.403 108.800 -0.256 0.000 2.179 149 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.220 149 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.220 149 G C 0.105 174.823 174.900 -0.303 0.000 0.990 149 G CA -0.254 44.669 45.100 -0.296 0.000 0.646 149 G HN 0.203 nan 8.290 nan 0.000 0.517 150 F N 1.694 121.656 119.950 0.020 0.000 2.389 150 F HA 0.542 5.070 4.527 0.001 0.000 0.337 150 F C 1.101 176.915 175.800 0.023 0.000 1.112 150 F CA 0.063 58.077 58.000 0.023 0.000 1.192 150 F CB 1.209 40.226 39.000 0.029 0.000 1.185 150 F HN -0.090 nan 8.300 nan 0.000 0.552 151 T N 4.501 119.191 114.554 0.226 0.000 2.733 151 T HA 0.366 4.713 4.350 -0.004 0.000 0.294 151 T C -0.067 174.719 174.700 0.142 0.000 0.956 151 T CA -0.439 61.746 62.100 0.143 0.000 0.987 151 T CB 0.326 69.253 68.868 0.098 0.000 0.920 151 T HN 0.165 nan 8.240 nan 0.000 0.470 152 I N 3.679 124.328 120.570 0.133 0.000 2.281 152 I HA 0.186 4.353 4.170 -0.004 0.000 0.293 152 I C 1.412 177.619 176.117 0.149 0.000 1.085 152 I CA -0.003 61.377 61.300 0.133 0.000 1.257 152 I CB 0.513 38.589 38.000 0.127 0.000 1.430 152 I HN 0.622 nan 8.210 nan 0.000 0.489 153 S N 3.692 119.458 115.700 0.110 0.000 2.402 153 S HA -0.071 4.397 4.470 -0.004 0.000 0.229 153 S C 0.551 175.201 174.600 0.083 0.000 1.021 153 S CA 1.004 59.252 58.200 0.079 0.000 0.974 153 S CB -0.009 63.214 63.200 0.038 0.000 0.800 153 S HN 0.772 nan 8.310 nan 0.000 0.484 154 D N -1.563 118.911 120.400 0.123 0.000 2.720 154 D HA 0.338 4.976 4.640 -0.004 0.000 0.239 154 D C -1.952 174.453 176.300 0.175 0.000 1.218 154 D CA -0.598 53.429 54.000 0.045 0.000 0.748 154 D CB 0.988 41.763 40.800 -0.043 0.000 1.387 154 D HN 0.198 nan 8.370 nan 0.000 0.438 155 W N 1.555 122.840 121.300 -0.025 0.000 3.146 155 W HA 0.674 5.331 4.660 -0.005 0.000 0.319 155 W C -1.328 175.176 176.519 -0.024 0.000 1.258 155 W CA -0.773 56.557 57.345 -0.025 0.000 1.189 155 W CB 0.718 30.176 29.460 -0.003 0.000 1.412 155 W HN 0.206 nan 8.180 nan 0.000 0.567 156 R N 1.472 122.103 120.500 0.218 0.000 2.670 156 R HA 0.730 5.068 4.340 -0.004 0.000 0.289 156 R C -0.923 175.529 176.300 0.253 0.000 0.965 156 R CA -0.864 55.300 56.100 0.107 0.000 0.899 156 R CB 2.109 32.412 30.300 0.005 0.000 1.173 156 R HN 0.626 nan 8.270 nan 0.000 0.456 157 A N 3.397 126.356 122.820 0.231 0.000 2.311 157 A HA 0.402 4.720 4.320 -0.004 0.000 0.306 157 A C 0.753 178.396 177.584 0.099 0.000 1.189 157 A CA -0.581 51.585 52.037 0.216 0.000 0.791 157 A CB 0.598 19.823 19.000 0.375 0.000 1.172 157 A HN 0.738 nan 8.150 nan 0.000 0.481 158 L N 1.191 122.439 121.223 0.042 0.000 2.478 158 L HA 0.042 4.379 4.340 -0.004 0.000 0.223 158 L C 0.281 177.171 176.870 0.034 0.000 1.140 158 L CA 0.426 55.278 54.840 0.020 0.000 0.842 158 L CB -0.471 41.581 42.059 -0.012 0.000 0.953 158 L HN 0.890 nan 8.230 nan 0.000 0.452 159 E N -0.258 119.980 120.200 0.063 0.000 2.246 159 E HA -0.172 4.176 4.350 -0.004 0.000 0.211 159 E C -0.741 175.890 176.600 0.052 0.000 1.278 159 E CA -0.128 56.315 56.400 0.072 0.000 0.694 159 E CB -1.660 28.079 29.700 0.066 0.000 1.166 159 E HN 0.156 nan 8.360 nan 0.000 0.370 160 V N 0.453 120.397 119.914 0.050 0.000 2.284 160 V HA 0.401 4.519 4.120 -0.004 0.000 0.274 160 V C 1.049 177.177 176.094 0.056 0.000 1.023 160 V CA 0.415 62.739 62.300 0.039 0.000 0.808 160 V CB 1.244 33.078 31.823 0.018 0.000 1.035 160 V HN 0.495 nan 8.190 nan 0.000 0.445 161 A N 2.614 125.467 122.820 0.054 0.000 1.975 161 A HA 0.005 4.322 4.320 -0.004 0.000 0.215 161 A C 1.134 178.746 177.584 0.046 0.000 1.170 161 A CA 0.565 52.635 52.037 0.054 0.000 0.656 161 A CB -0.041 18.982 19.000 0.039 0.000 0.821 161 A HN 0.722 nan 8.150 nan 0.000 0.449 162 D N -0.146 120.283 120.400 0.048 0.000 2.339 162 D HA 0.038 4.675 4.640 -0.004 0.000 0.256 162 D C 0.337 176.671 176.300 0.057 0.000 1.214 162 D CA -0.147 53.889 54.000 0.060 0.000 0.877 162 D CB 0.583 41.422 40.800 0.065 0.000 1.111 162 D HN 0.124 nan 8.370 nan 0.000 0.478 163 N N 2.247 120.987 118.700 0.066 0.000 2.244 163 N HA -0.122 4.616 4.740 -0.004 0.000 0.183 163 N C 1.432 176.966 175.510 0.041 0.000 1.016 163 N CA 1.134 54.216 53.050 0.053 0.000 0.866 163 N CB 0.194 38.713 38.487 0.054 0.000 0.980 163 N HN 0.373 nan 8.380 nan 0.000 0.430 164 T N -0.076 114.507 114.554 0.049 0.000 2.746 164 T HA -0.151 4.196 4.350 -0.004 0.000 0.267 164 T C 1.612 176.322 174.700 0.016 0.000 1.039 164 T CA 1.222 63.338 62.100 0.027 0.000 1.142 164 T CB -0.259 68.623 68.868 0.023 0.000 0.866 164 T HN 0.394 nan 8.240 nan 0.000 0.444 165 E N 0.489 120.702 120.200 0.022 0.000 2.077 165 E HA -0.133 4.214 4.350 -0.004 0.000 0.193 165 E C 2.206 178.810 176.600 0.006 0.000 0.989 165 E CA 0.971 57.380 56.400 0.014 0.000 0.800 165 E CB -0.112 29.599 29.700 0.019 0.000 0.746 165 E HN 0.250 nan 8.360 nan 0.000 0.452 166 V N 0.652 120.571 119.914 0.009 0.000 2.324 166 V HA -0.254 3.864 4.120 -0.004 0.000 0.250 166 V C 2.378 178.463 176.094 -0.014 0.000 1.060 166 V CA 1.951 64.249 62.300 -0.005 0.000 1.042 166 V CB -0.951 30.872 31.823 0.001 0.000 0.650 166 V HN 0.512 nan 8.190 nan 0.000 0.450 167 G N -1.870 106.925 108.800 -0.008 0.000 2.471 167 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.219 167 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.219 167 G C 1.367 176.258 174.900 -0.016 0.000 1.125 167 G CA 1.154 46.245 45.100 -0.015 0.000 0.775 167 G HN 0.588 nan 8.290 nan 0.000 0.548 168 C N 0.511 119.804 119.300 -0.012 0.000 2.791 168 C HA 0.410 4.868 4.460 -0.004 0.000 0.270 168 C C 1.153 176.135 174.990 -0.013 0.000 1.257 168 C CA -1.271 57.740 59.018 -0.012 0.000 1.699 168 C CB -0.973 26.762 27.740 -0.007 0.000 1.904 168 C HN 0.318 nan 8.230 nan 0.000 0.603 169 I N 4.442 125.002 120.570 -0.016 0.000 2.828 169 I HA 0.027 4.195 4.170 -0.004 0.000 0.292 169 I C -1.717 174.390 176.117 -0.017 0.000 1.206 169 I CA -0.417 60.873 61.300 -0.018 0.000 1.420 169 I CB 0.231 38.216 38.000 -0.026 0.000 1.368 169 I HN 0.106 nan 8.210 nan 0.000 0.556 170 P HA 0.097 nan 4.420 nan 0.000 0.277 170 P C 0.859 178.152 177.300 -0.012 0.000 1.240 170 P CA -0.364 62.728 63.100 -0.013 0.000 0.798 170 P CB 0.885 32.579 31.700 -0.010 0.000 0.979 171 G N 1.553 110.346 108.800 -0.012 0.000 2.450 171 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.220 171 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.220 171 G C 1.240 176.138 174.900 -0.003 0.000 1.130 171 G CA 0.504 45.599 45.100 -0.009 0.000 0.760 171 G HN 0.569 nan 8.290 nan 0.000 0.557 172 E N -0.399 119.798 120.200 -0.005 0.000 2.118 172 E HA -0.178 4.170 4.350 -0.004 0.000 0.195 172 E C 2.424 179.026 176.600 0.003 0.000 0.992 172 E CA 1.025 57.424 56.400 -0.001 0.000 0.804 172 E CB -0.103 29.595 29.700 -0.004 0.000 0.741 172 E HN 0.587 nan 8.360 nan 0.000 0.458 173 Q N 0.406 120.205 119.800 -0.002 0.000 2.046 173 Q HA -0.145 4.192 4.340 -0.004 0.000 0.200 173 Q C 2.259 178.259 176.000 0.000 0.000 0.975 173 Q CA 1.261 57.063 55.803 -0.002 0.000 0.836 173 Q CB 0.215 28.949 28.738 -0.007 0.000 0.896 173 Q HN 0.147 nan 8.270 nan 0.000 0.428 174 V N 0.754 120.667 119.914 -0.001 0.000 2.295 174 V HA -0.298 3.819 4.120 -0.004 0.000 0.246 174 V C 2.438 178.548 176.094 0.027 0.000 1.049 174 V CA 1.468 63.769 62.300 0.002 0.000 1.024 174 V CB -0.511 31.309 31.823 -0.005 0.000 0.648 174 V HN 0.461 nan 8.190 nan 0.000 0.447 175 M N -0.021 119.603 119.600 0.040 0.000 2.117 175 M HA -0.119 4.359 4.480 -0.004 0.000 0.262 175 M C 2.394 178.745 176.300 0.084 0.000 1.065 175 M CA 2.177 57.524 55.300 0.078 0.000 1.114 175 M CB -1.548 31.081 32.600 0.049 0.000 1.361 175 M HN 0.416 nan 8.290 nan 0.000 0.408 176 A N -0.039 122.808 122.820 0.044 0.000 1.933 176 A HA -0.009 4.309 4.320 -0.004 0.000 0.218 176 A C 2.422 180.020 177.584 0.024 0.000 1.175 176 A CA 2.090 54.148 52.037 0.034 0.000 0.628 176 A CB -0.872 18.137 19.000 0.015 0.000 0.814 176 A HN 0.478 nan 8.150 nan 0.000 0.444 177 A N -0.115 122.712 122.820 0.013 0.000 1.877 177 A HA 0.176 4.494 4.320 -0.004 0.000 0.216 177 A C 2.507 180.079 177.584 -0.019 0.000 1.186 177 A CA 2.032 54.065 52.037 -0.007 0.000 0.620 177 A CB -1.033 17.960 19.000 -0.011 0.000 0.822 177 A HN 1.074 nan 8.150 nan 0.000 0.443 178 A N -0.421 122.400 122.820 0.002 0.000 1.972 178 A HA -0.147 4.171 4.320 -0.004 0.000 0.219 178 A C 2.215 179.734 177.584 -0.109 0.000 1.169 178 A CA 1.442 53.442 52.037 -0.061 0.000 0.635 178 A CB -0.424 18.607 19.000 0.051 0.000 0.810 178 A HN 0.528 nan 8.150 nan 0.000 0.446 179 R N 0.038 120.583 120.500 0.076 0.000 2.236 179 R HA -0.051 4.287 4.340 -0.004 0.000 0.208 179 R C 2.266 178.576 176.300 0.017 0.000 1.036 179 R CA 1.180 57.353 56.100 0.122 0.000 1.001 179 R CB -0.189 30.223 30.300 0.185 0.000 0.896 179 R HN 0.711 nan 8.270 nan 0.000 0.464 180 S N 0.195 115.883 115.700 -0.020 0.000 2.489 180 S HA 0.048 4.516 4.470 -0.004 0.000 0.228 180 S C 0.961 175.516 174.600 -0.076 0.000 0.995 180 S CA -0.011 58.164 58.200 -0.042 0.000 0.934 180 S CB -0.113 63.060 63.200 -0.045 0.000 0.771 180 S HN 0.083 nan 8.310 nan 0.000 0.522 181 L N 2.302 123.459 121.223 -0.110 0.000 2.439 181 L HA 0.293 4.631 4.340 -0.004 0.000 0.269 181 L C 0.190 176.988 176.870 -0.120 0.000 1.179 181 L CA -0.354 54.407 54.840 -0.131 0.000 0.828 181 L CB 0.220 42.175 42.059 -0.174 0.000 1.106 181 L HN 0.160 nan 8.230 nan 0.000 0.467 182 D N 2.853 123.196 120.400 -0.097 0.000 2.336 182 D HA 0.182 4.820 4.640 -0.004 0.000 0.249 182 D C 0.365 176.616 176.300 -0.081 0.000 1.213 182 D CA 0.070 54.025 54.000 -0.075 0.000 0.870 182 D CB 0.728 41.495 40.800 -0.054 0.000 1.076 182 D HN 0.341 nan 8.370 nan 0.000 0.483 183 L N 2.653 123.822 121.223 -0.091 0.000 2.700 183 L HA 0.133 4.471 4.340 -0.004 0.000 0.234 183 L C 0.615 177.460 176.870 -0.043 0.000 1.156 183 L CA -0.271 54.511 54.840 -0.096 0.000 0.946 183 L CB -0.175 41.782 42.059 -0.170 0.000 1.216 183 L HN 0.341 nan 8.230 nan 0.000 0.493 184 S N 0.569 116.254 115.700 -0.026 0.000 2.505 184 S HA 0.100 4.568 4.470 -0.004 0.000 0.276 184 S C 0.813 175.411 174.600 -0.004 0.000 1.274 184 S CA -0.477 57.719 58.200 -0.008 0.000 1.053 184 S CB 0.647 63.844 63.200 -0.004 0.000 0.919 184 S HN 0.537 nan 8.310 nan 0.000 0.490 185 E N -0.990 119.212 120.200 0.003 0.000 2.360 185 E HA -0.195 4.153 4.350 -0.004 0.000 0.238 185 E C -1.095 175.510 176.600 0.008 0.000 1.186 185 E CA 0.356 56.761 56.400 0.008 0.000 0.719 185 E CB -2.639 27.068 29.700 0.012 0.000 1.236 185 E HN 0.423 nan 8.360 nan 0.000 0.386 186 V N 1.637 121.550 119.914 -0.001 0.000 2.427 186 V HA 0.101 4.219 4.120 -0.004 0.000 0.286 186 V C 1.122 177.216 176.094 -0.000 0.000 1.034 186 V CA -0.149 62.148 62.300 -0.005 0.000 0.893 186 V CB 1.696 33.500 31.823 -0.031 0.000 0.982 186 V HN 0.204 nan 8.190 nan 0.000 0.452 187 D N 3.082 123.487 120.400 0.008 0.000 2.213 187 D HA 0.223 4.861 4.640 -0.004 0.000 0.205 187 D C 0.559 176.856 176.300 -0.005 0.000 0.961 187 D CA 1.117 55.123 54.000 0.011 0.000 0.853 187 D CB 0.672 41.489 40.800 0.028 0.000 0.967 187 D HN 0.641 nan 8.370 nan 0.000 0.496 188 A N 0.115 122.921 122.820 -0.024 0.000 2.589 188 A HA 0.524 4.842 4.320 -0.004 0.000 0.296 188 A C -1.895 175.653 177.584 -0.060 0.000 1.062 188 A CA -0.679 51.333 52.037 -0.042 0.000 0.686 188 A CB 1.424 20.385 19.000 -0.065 0.000 1.282 188 A HN 0.052 nan 8.150 nan 0.000 0.404 189 L N 2.260 123.450 121.223 -0.055 0.000 2.287 189 L HA 0.676 5.014 4.340 -0.004 0.000 0.287 189 L C -0.842 175.992 176.870 -0.060 0.000 1.022 189 L CA -0.302 54.495 54.840 -0.071 0.000 0.814 189 L CB 1.608 43.611 42.059 -0.093 0.000 1.217 189 L HN 0.436 nan 8.230 nan 0.000 0.420 190 V N 7.473 127.345 119.914 -0.070 0.000 2.356 190 V HA 0.090 4.208 4.120 -0.004 0.000 0.258 190 V C 1.339 177.404 176.094 -0.048 0.000 1.065 190 V CA -0.007 62.254 62.300 -0.066 0.000 0.935 190 V CB 0.375 32.149 31.823 -0.082 0.000 1.061 190 V HN 0.891 nan 8.190 nan 0.000 0.484 191 I N 3.979 124.529 120.570 -0.033 0.000 2.493 191 I HA -0.018 4.150 4.170 -0.004 0.000 0.254 191 I C 1.157 177.251 176.117 -0.039 0.000 1.160 191 I CA 1.296 62.585 61.300 -0.019 0.000 1.445 191 I CB 0.426 38.435 38.000 0.014 0.000 1.086 191 I HN 0.609 nan 8.210 nan 0.000 0.433 192 S N -1.749 113.919 115.700 -0.053 0.000 2.720 192 S HA 0.220 4.688 4.470 -0.004 0.000 0.278 192 S C 0.569 175.119 174.600 -0.083 0.000 1.172 192 S CA -0.856 57.295 58.200 -0.083 0.000 1.019 192 S CB 0.805 63.958 63.200 -0.078 0.000 1.049 192 S HN 0.246 nan 8.310 nan 0.000 0.483 193 C N 3.677 122.912 119.300 -0.109 0.000 2.481 193 C HA 0.454 4.911 4.460 -0.004 0.000 0.275 193 C C 1.531 176.522 174.990 0.001 0.000 1.419 193 C CA 0.584 59.575 59.018 -0.045 0.000 1.773 193 C CB -1.671 26.085 27.740 0.026 0.000 1.862 193 C HN 0.847 nan 8.230 nan 0.000 0.530 194 A N 0.543 123.307 122.820 -0.094 0.000 2.312 194 A HA 0.534 4.851 4.320 -0.004 0.000 0.326 194 A C 1.042 178.611 177.584 -0.024 0.000 1.172 194 A CA -0.058 51.976 52.037 -0.005 0.000 0.821 194 A CB 0.734 19.682 19.000 -0.086 0.000 1.166 194 A HN 0.502 nan 8.150 nan 0.000 0.493 195 V N -0.094 119.821 119.914 0.001 0.000 3.041 195 V HA -0.109 4.009 4.120 -0.004 0.000 0.260 195 V C 1.783 177.860 176.094 -0.029 0.000 1.105 195 V CA 2.146 64.433 62.300 -0.021 0.000 1.125 195 V CB -0.952 30.857 31.823 -0.022 0.000 0.730 195 V HN 0.910 nan 8.190 nan 0.000 0.479 196 Q N 0.498 120.287 119.800 -0.019 0.000 2.269 196 Q HA 0.142 4.480 4.340 -0.004 0.000 0.201 196 Q C 1.282 177.260 176.000 -0.036 0.000 0.946 196 Q CA 0.787 56.577 55.803 -0.023 0.000 0.877 196 Q CB -0.162 28.573 28.738 -0.004 0.000 0.963 196 Q HN 0.751 nan 8.270 nan 0.000 0.472 197 M N 2.475 122.042 119.600 -0.054 0.000 2.194 197 M HA 0.277 4.755 4.480 -0.004 0.000 0.347 197 M C -2.229 174.040 176.300 -0.053 0.000 1.439 197 M CA -2.193 53.069 55.300 -0.062 0.000 1.131 197 M CB 0.830 33.373 32.600 -0.096 0.000 1.733 197 M HN -0.096 nan 8.290 nan 0.000 0.467 198 P HA 0.092 nan 4.420 nan 0.000 0.268 198 P C -0.727 176.551 177.300 -0.036 0.000 1.205 198 P CA 0.009 63.086 63.100 -0.039 0.000 0.771 198 P CB 0.836 32.516 31.700 -0.034 0.000 0.858 199 S N 0.802 116.482 115.700 -0.034 0.000 2.391 199 S HA -0.000 4.468 4.470 -0.004 0.000 0.275 199 S C 1.199 175.786 174.600 -0.022 0.000 1.032 199 S CA -0.203 57.982 58.200 -0.026 0.000 1.421 199 S CB -0.905 62.279 63.200 -0.027 0.000 1.176 199 S HN 0.210 nan 8.310 nan 0.000 0.615 200 L N 3.762 124.968 121.223 -0.028 0.000 1.990 200 L HA 0.109 4.447 4.340 -0.004 0.000 0.213 200 L C -1.122 175.736 176.870 -0.021 0.000 1.072 200 L CA 2.585 57.410 54.840 -0.026 0.000 0.755 200 L CB -1.379 40.659 42.059 -0.035 0.000 0.889 200 L HN 0.238 nan 8.230 nan 0.000 0.432 201 P HA -0.138 nan 4.420 nan 0.000 0.228 201 P C 1.790 179.079 177.300 -0.018 0.000 1.151 201 P CA 1.334 64.422 63.100 -0.020 0.000 0.770 201 P CB -0.104 31.584 31.700 -0.021 0.000 0.786 202 L N -1.724 119.491 121.223 -0.014 0.000 2.446 202 L HA -0.004 4.334 4.340 -0.004 0.000 0.219 202 L C 2.454 179.322 176.870 -0.002 0.000 1.116 202 L CA 0.271 55.105 54.840 -0.008 0.000 0.844 202 L CB -0.711 41.350 42.059 0.004 0.000 0.970 202 L HN -0.199 nan 8.230 nan 0.000 0.457 203 V N 0.022 119.935 119.914 -0.002 0.000 2.255 203 V HA -0.254 3.864 4.120 -0.004 0.000 0.247 203 V C 2.579 178.673 176.094 -0.000 0.000 1.051 203 V CA 1.769 64.072 62.300 0.005 0.000 1.018 203 V CB -0.351 31.471 31.823 -0.001 0.000 0.641 203 V HN 0.431 nan 8.190 nan 0.000 0.445 204 E N 0.597 120.791 120.200 -0.011 0.000 2.047 204 E HA -0.175 4.173 4.350 -0.004 0.000 0.191 204 E C 2.427 179.007 176.600 -0.035 0.000 0.987 204 E CA 2.076 58.466 56.400 -0.018 0.000 0.799 204 E CB -0.719 28.971 29.700 -0.017 0.000 0.752 204 E HN 0.826 nan 8.360 nan 0.000 0.449 205 T N -0.256 114.271 114.554 -0.045 0.000 2.867 205 T HA 0.001 4.349 4.350 -0.004 0.000 0.268 205 T C 2.082 176.703 174.700 -0.131 0.000 1.057 205 T CA 1.274 63.327 62.100 -0.078 0.000 1.136 205 T CB -0.188 68.635 68.868 -0.073 0.000 0.874 205 T HN 0.151 nan 8.240 nan 0.000 0.466 206 A N 1.789 124.552 122.820 -0.094 0.000 1.929 206 A HA -0.015 4.303 4.320 -0.004 0.000 0.216 206 A C 2.329 179.882 177.584 -0.051 0.000 1.176 206 A CA 1.243 53.211 52.037 -0.115 0.000 0.628 206 A CB -0.552 18.513 19.000 0.110 0.000 0.816 206 A HN 0.598 nan 8.150 nan 0.000 0.444 207 E N -0.539 119.663 120.200 0.002 0.000 2.110 207 E HA -0.162 4.186 4.350 -0.004 0.000 0.193 207 E C 2.210 178.799 176.600 -0.019 0.000 0.988 207 E CA 0.698 57.113 56.400 0.025 0.000 0.804 207 E CB -0.105 29.605 29.700 0.017 0.000 0.745 207 E HN 0.326 nan 8.360 nan 0.000 0.458 208 R N 0.700 121.160 120.500 -0.065 0.000 2.092 208 R HA -0.110 4.228 4.340 -0.004 0.000 0.231 208 R C 2.081 178.305 176.300 -0.127 0.000 1.119 208 R CA 0.967 57.021 56.100 -0.077 0.000 0.970 208 R CB -0.320 29.934 30.300 -0.077 0.000 0.864 208 R HN 0.345 nan 8.270 nan 0.000 0.440 209 E N -0.389 119.656 120.200 -0.258 0.000 2.051 209 E HA -0.062 4.285 4.350 -0.004 0.000 0.189 209 E C 1.284 177.679 176.600 -0.342 0.000 0.979 209 E CA 0.789 56.940 56.400 -0.416 0.000 0.803 209 E CB 0.051 29.291 29.700 -0.767 0.000 0.761 209 E HN 0.290 nan 8.360 nan 0.000 0.451 210 F N -0.717 119.226 119.950 -0.011 0.000 2.698 210 F HA 0.282 4.807 4.527 -0.003 0.000 0.295 210 F C 1.589 177.384 175.800 -0.009 0.000 1.124 210 F CA 0.148 58.142 58.000 -0.010 0.000 1.426 210 F CB 0.805 39.798 39.000 -0.012 0.000 1.120 210 F HN 0.228 nan 8.300 nan 0.000 0.583 211 G N 2.181 111.054 108.800 0.122 0.000 2.168 211 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.257 211 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.257 211 G C 0.163 175.108 174.900 0.075 0.000 0.997 211 G CA 0.640 45.784 45.100 0.074 0.000 0.708 211 G HN 0.510 nan 8.290 nan 0.000 0.520 212 I N -3.603 117.028 120.570 0.101 0.000 2.957 212 I HA 0.794 4.962 4.170 -0.004 0.000 0.310 212 I C -2.618 173.531 176.117 0.055 0.000 1.063 212 I CA -3.481 57.858 61.300 0.064 0.000 1.033 212 I CB 1.837 39.866 38.000 0.048 0.000 1.230 212 I HN -0.187 nan 8.210 nan 0.000 0.447 213 P HA 0.175 nan 4.420 nan 0.000 0.268 213 P C -0.946 176.360 177.300 0.011 0.000 1.205 213 P CA -0.018 63.087 63.100 0.008 0.000 0.771 213 P CB 0.846 32.537 31.700 -0.016 0.000 0.858 214 V N 4.600 124.522 119.914 0.013 0.000 2.540 214 V HA 0.555 4.673 4.120 -0.004 0.000 0.302 214 V C 0.239 176.326 176.094 -0.012 0.000 1.035 214 V CA -0.492 61.817 62.300 0.016 0.000 0.873 214 V CB 1.341 33.202 31.823 0.063 0.000 0.992 214 V HN 0.392 nan 8.190 nan 0.000 0.428 215 L N 2.818 124.022 121.223 -0.031 0.000 2.341 215 L HA 1.068 5.406 4.340 -0.004 0.000 0.254 215 L C -0.295 176.550 176.870 -0.042 0.000 1.040 215 L CA -0.487 54.328 54.840 -0.042 0.000 0.837 215 L CB 2.439 44.456 42.059 -0.071 0.000 1.425 215 L HN 0.641 nan 8.230 nan 0.000 0.414 216 S N -0.573 115.103 115.700 -0.039 0.000 2.740 216 S HA 0.765 5.232 4.470 -0.004 0.000 0.300 216 S C 0.767 175.343 174.600 -0.040 0.000 1.147 216 S CA -0.242 57.933 58.200 -0.041 0.000 0.871 216 S CB 1.398 64.577 63.200 -0.035 0.000 1.173 216 S HN 1.077 nan 8.310 nan 0.000 0.510 217 A N 0.777 123.574 122.820 -0.038 0.000 1.908 217 A HA 0.127 4.445 4.320 -0.004 0.000 0.218 217 A C 2.296 179.869 177.584 -0.019 0.000 1.181 217 A CA 2.200 54.220 52.037 -0.029 0.000 0.627 217 A CB -1.704 17.284 19.000 -0.020 0.000 0.818 217 A HN 1.399 nan 8.150 nan 0.000 0.445 218 A N -0.443 122.363 122.820 -0.023 0.000 1.898 218 A HA -0.087 4.231 4.320 -0.004 0.000 0.216 218 A C 2.468 180.046 177.584 -0.010 0.000 1.181 218 A CA 2.542 54.565 52.037 -0.023 0.000 0.620 218 A CB -1.361 17.615 19.000 -0.040 0.000 0.819 218 A HN 0.807 nan 8.150 nan 0.000 0.442 219 T N -2.375 112.175 114.554 -0.008 0.000 2.904 219 T HA 0.145 4.493 4.350 -0.004 0.000 0.267 219 T C 1.932 176.660 174.700 0.046 0.000 1.059 219 T CA 1.507 63.614 62.100 0.012 0.000 1.137 219 T CB -0.510 68.359 68.868 0.002 0.000 0.879 219 T HN 0.529 nan 8.240 nan 0.000 0.467 220 A N 1.912 124.747 122.820 0.024 0.000 1.902 220 A HA 0.227 4.545 4.320 -0.004 0.000 0.217 220 A C 2.736 180.383 177.584 0.104 0.000 1.181 220 A CA 1.744 53.812 52.037 0.053 0.000 0.623 220 A CB -1.674 17.324 19.000 -0.004 0.000 0.818 220 A HN 0.618 nan 8.150 nan 0.000 0.443 221 G N -0.460 108.372 108.800 0.054 0.000 2.446 221 G HA2 -0.037 3.920 3.960 -0.004 0.000 0.217 221 G HA3 -0.037 3.920 3.960 -0.004 0.000 0.217 221 G C 1.781 176.712 174.900 0.051 0.000 1.168 221 G CA 1.669 46.798 45.100 0.049 0.000 0.771 221 G HN 0.822 nan 8.290 nan 0.000 0.551 222 A N 0.191 123.037 122.820 0.043 0.000 1.865 222 A HA -0.116 4.202 4.320 -0.004 0.000 0.217 222 A C 2.215 179.835 177.584 0.061 0.000 1.191 222 A CA 1.889 53.940 52.037 0.023 0.000 0.623 222 A CB -0.922 18.084 19.000 0.011 0.000 0.826 222 A HN 0.508 nan 8.150 nan 0.000 0.444 223 Y N 0.833 121.136 120.300 0.004 0.000 2.069 223 Y HA -0.268 4.280 4.550 -0.004 0.000 0.278 223 Y C 2.940 178.858 175.900 0.030 0.000 1.175 223 Y CA 2.131 60.245 58.100 0.023 0.000 1.134 223 Y CB -0.628 37.843 38.460 0.018 0.000 0.965 223 Y HN 0.314 nan 8.280 nan 0.000 0.498 224 S N -0.147 115.589 115.700 0.060 0.000 2.368 224 S HA -0.200 4.268 4.470 -0.004 0.000 0.225 224 S C 2.054 176.616 174.600 -0.063 0.000 1.030 224 S CA 1.715 59.908 58.200 -0.013 0.000 0.999 224 S CB -0.663 62.584 63.200 0.077 0.000 0.844 224 S HN 0.531 nan 8.310 nan 0.000 0.459 225 I N 1.180 121.733 120.570 -0.028 0.000 2.179 225 I HA -0.197 3.971 4.170 -0.004 0.000 0.242 225 I C 2.250 178.348 176.117 -0.032 0.000 1.088 225 I CA 1.124 62.413 61.300 -0.018 0.000 1.357 225 I CB -0.321 37.669 38.000 -0.016 0.000 1.051 225 I HN 0.315 nan 8.210 nan 0.000 0.409 226 L N -0.040 121.147 121.223 -0.061 0.000 2.012 226 L HA -0.233 4.105 4.340 -0.004 0.000 0.210 226 L C 2.849 179.663 176.870 -0.094 0.000 1.073 226 L CA 1.336 56.153 54.840 -0.039 0.000 0.748 226 L CB -0.635 41.413 42.059 -0.017 0.000 0.891 226 L HN 0.219 nan 8.230 nan 0.000 0.431 227 R N -0.022 120.343 120.500 -0.226 0.000 2.081 227 R HA -0.134 4.204 4.340 -0.004 0.000 0.235 227 R C 2.543 178.791 176.300 -0.086 0.000 1.131 227 R CA 1.740 57.718 56.100 -0.202 0.000 0.960 227 R CB -0.853 29.249 30.300 -0.329 0.000 0.856 227 R HN 0.517 nan 8.270 nan 0.000 0.436 228 S N 0.623 116.287 115.700 -0.061 0.000 2.419 228 S HA -0.063 4.405 4.470 -0.004 0.000 0.233 228 S C 1.905 176.501 174.600 -0.007 0.000 1.016 228 S CA 0.872 59.061 58.200 -0.018 0.000 0.974 228 S CB -0.264 62.936 63.200 -0.001 0.000 0.786 228 S HN 0.270 nan 8.310 nan 0.000 0.492 229 L N 1.005 122.224 121.223 -0.006 0.000 2.607 229 L HA 0.240 4.578 4.340 -0.004 0.000 0.228 229 L C 0.103 176.969 176.870 -0.008 0.000 1.123 229 L CA 0.077 54.918 54.840 0.002 0.000 0.890 229 L CB -0.447 41.630 42.059 0.031 0.000 1.103 229 L HN 0.199 nan 8.230 nan 0.000 0.468 230 D N 1.069 121.463 120.400 -0.011 0.000 2.723 230 D HA -0.166 4.472 4.640 -0.004 0.000 0.236 230 D C -0.398 175.904 176.300 0.004 0.000 1.138 230 D CA 0.663 54.659 54.000 -0.006 0.000 0.676 230 D CB -0.269 40.529 40.800 -0.004 0.000 1.069 230 D HN 0.031 nan 8.370 nan 0.000 0.430 231 L N 0.238 121.469 121.223 0.013 0.000 2.331 231 L HA 0.500 4.838 4.340 -0.004 0.000 0.275 231 L C -1.857 175.084 176.870 0.118 0.000 1.022 231 L CA -1.916 52.952 54.840 0.048 0.000 0.812 231 L CB 0.794 42.857 42.059 0.007 0.000 1.257 231 L HN -0.223 nan 8.230 nan 0.000 0.435 232 P HA 0.060 nan 4.420 nan 0.000 0.271 232 P C -0.504 176.920 177.300 0.206 0.000 1.216 232 P CA -0.228 62.970 63.100 0.163 0.000 0.771 232 P CB 0.557 32.338 31.700 0.135 0.000 0.864 233 V N 1.992 121.978 119.914 0.119 0.000 2.276 233 V HA 0.624 4.741 4.120 -0.004 0.000 0.249 233 V C -0.097 176.046 176.094 0.081 0.000 1.160 233 V CA -0.177 62.198 62.300 0.125 0.000 1.042 233 V CB -1.011 30.894 31.823 0.137 0.000 1.224 233 V HN 0.611 nan 8.190 nan 0.000 0.496 234 A N 5.941 128.756 122.820 -0.007 0.000 3.300 234 A HA 0.687 5.005 4.320 -0.004 0.000 0.300 234 A C -0.783 176.708 177.584 -0.154 0.000 1.099 234 A CA -0.318 51.682 52.037 -0.062 0.000 0.846 234 A CB 0.919 19.879 19.000 -0.067 0.000 1.255 234 A HN 0.886 nan 8.150 nan 0.000 0.519 235 V N 3.203 123.076 119.914 -0.068 0.000 2.409 235 V HA 0.498 4.616 4.120 -0.004 0.000 0.291 235 V C -2.129 173.958 176.094 -0.012 0.000 1.020 235 V CA -1.617 60.652 62.300 -0.052 0.000 0.848 235 V CB 1.748 33.587 31.823 0.027 0.000 0.990 235 V HN 0.690 nan 8.190 nan 0.000 0.430 236 P HA 0.304 nan 4.420 nan 0.000 0.274 236 P C 0.777 178.079 177.300 0.004 0.000 1.246 236 P CA 0.607 63.705 63.100 -0.003 0.000 0.795 236 P CB 1.099 32.795 31.700 -0.005 0.000 1.006 237 G N 0.162 108.963 108.800 0.002 0.000 2.143 237 G HA2 -0.122 3.835 3.960 -0.004 0.000 0.249 237 G HA3 -0.122 3.835 3.960 -0.004 0.000 0.249 237 G C 0.502 175.402 174.900 0.000 0.000 0.981 237 G CA 0.204 45.304 45.100 -0.000 0.000 0.665 237 G HN 0.860 nan 8.290 nan 0.000 0.528 238 A N -0.609 122.214 122.820 0.005 0.000 2.592 238 A HA 0.783 5.101 4.320 -0.004 0.000 0.290 238 A C 1.592 179.180 177.584 0.007 0.000 0.998 238 A CA 1.304 53.345 52.037 0.006 0.000 0.983 238 A CB 0.028 19.037 19.000 0.015 0.000 1.240 238 A HN 2.480 nan 8.150 nan 0.000 0.535 239 G N -0.161 108.641 108.800 0.004 0.000 2.795 239 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.664 239 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.664 239 G C 0.501 175.403 174.900 0.003 0.000 1.381 239 G CA -0.060 45.040 45.100 0.001 0.000 0.853 239 G HN 0.385 nan 8.290 nan 0.000 0.545 240 R N -0.538 119.961 120.500 -0.003 0.000 2.127 240 R HA -0.131 4.207 4.340 -0.004 0.000 0.238 240 R C 2.789 179.084 176.300 -0.008 0.000 1.134 240 R CA 1.918 58.016 56.100 -0.003 0.000 0.975 240 R CB -0.310 29.986 30.300 -0.007 0.000 0.865 240 R HN 0.552 nan 8.270 nan 0.000 0.447 241 L N 0.782 121.985 121.223 -0.034 0.000 2.046 241 L HA -0.143 4.195 4.340 -0.004 0.000 0.208 241 L C 1.660 178.544 176.870 0.024 0.000 1.077 241 L CA 1.691 56.479 54.840 -0.086 0.000 0.747 241 L CB -0.218 41.746 42.059 -0.159 0.000 0.896 241 L HN 0.089 nan 8.230 nan 0.000 0.432 242 L N -0.466 120.797 121.223 0.066 0.000 2.610 242 L HA 0.045 4.383 4.340 -0.004 0.000 0.232 242 L C 1.566 178.490 176.870 0.089 0.000 1.149 242 L CA 0.641 55.554 54.840 0.121 0.000 0.872 242 L CB -0.338 41.773 42.059 0.087 0.000 0.992 242 L HN 0.182 nan 8.230 nan 0.000 0.447 243 R N -1.489 119.051 120.500 0.066 0.000 2.613 243 R HA 0.120 4.458 4.340 -0.004 0.000 0.361 243 R C 1.119 177.455 176.300 0.060 0.000 1.072 243 R CA -0.234 55.894 56.100 0.047 0.000 1.089 243 R CB 0.385 30.699 30.300 0.023 0.000 1.343 243 R HN 0.208 nan 8.270 nan 0.000 0.571 244 Q N 0.691 120.551 119.800 0.100 0.000 2.226 244 Q HA -0.122 4.215 4.340 -0.004 0.000 0.204 244 Q C 0.301 176.356 176.000 0.091 0.000 0.975 244 Q CA 1.367 57.234 55.803 0.105 0.000 0.866 244 Q CB 0.168 29.014 28.738 0.180 0.000 0.915 244 Q HN 0.296 nan 8.270 nan 0.000 0.440 245 D N -0.572 119.880 120.400 0.087 0.000 2.427 245 D HA 0.039 4.677 4.640 -0.004 0.000 0.224 245 D C 1.462 177.786 176.300 0.039 0.000 1.157 245 D CA 0.248 54.286 54.000 0.063 0.000 0.828 245 D CB 0.241 41.081 40.800 0.067 0.000 0.974 245 D HN 0.120 nan 8.370 nan 0.000 0.498 246 S N 1.004 116.724 115.700 0.033 0.000 2.377 246 S HA -0.299 4.169 4.470 -0.004 0.000 0.224 246 S C 2.213 176.823 174.600 0.017 0.000 1.042 246 S CA 1.341 59.552 58.200 0.018 0.000 1.086 246 S CB -0.514 62.696 63.200 0.017 0.000 0.995 246 S HN 0.226 nan 8.310 nan 0.000 0.428 247 A N 1.884 124.717 122.820 0.021 0.000 2.076 247 A HA 0.254 4.571 4.320 -0.004 0.000 0.220 247 A C 1.330 178.926 177.584 0.020 0.000 1.160 247 A CA 1.133 53.182 52.037 0.019 0.000 0.653 247 A CB -0.967 18.046 19.000 0.021 0.000 0.801 247 A HN 0.467 nan 8.150 nan 0.000 0.455 248 V N 0.000 119.929 119.914 0.024 0.000 2.409 248 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 248 V CA 0.000 62.315 62.300 0.025 0.000 1.235 248 V CB 0.000 31.843 31.823 0.033 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556