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 3eql_1_L DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N -1.949 119.271 121.223 -0.005 0.000 2.641 2 L HA 0.648 4.988 4.340 -0.000 0.000 0.207 2 L C 0.834 177.700 176.870 -0.006 0.000 1.049 2 L CA 0.733 55.570 54.840 -0.005 0.000 0.866 2 L CB -0.690 41.366 42.059 -0.005 0.000 1.264 2 L HN 0.686 nan 8.230 nan 0.000 0.483 3 D N 0.163 120.559 120.400 -0.008 0.000 2.634 3 D HA 0.078 4.718 4.640 -0.000 0.000 0.262 3 D C 1.916 178.209 176.300 -0.013 0.000 1.354 3 D CA 1.304 55.298 54.000 -0.010 0.000 1.028 3 D CB 0.377 41.171 40.800 -0.010 0.000 1.061 3 D HN 0.179 nan 8.370 nan 0.000 0.387 4 S N -0.595 115.096 115.700 -0.015 0.000 2.414 4 S HA -0.008 4.462 4.470 -0.000 0.000 0.227 4 S C 1.694 176.283 174.600 -0.018 0.000 1.022 4 S CA 0.548 58.736 58.200 -0.020 0.000 0.958 4 S CB -0.020 63.167 63.200 -0.023 0.000 0.797 4 S HN 0.112 nan 8.310 nan 0.000 0.493 5 K N 0.593 120.985 120.400 -0.014 0.000 2.137 5 K HA 0.133 4.453 4.320 -0.000 0.000 0.202 5 K C 1.991 178.588 176.600 -0.006 0.000 1.052 5 K CA 0.402 56.683 56.287 -0.011 0.000 0.961 5 K CB -0.124 32.370 32.500 -0.010 0.000 0.741 5 K HN 0.150 nan 8.250 nan 0.000 0.452 6 L N 2.365 123.584 121.223 -0.006 0.000 2.083 6 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 6 L C 0.515 177.384 176.870 -0.001 0.000 1.083 6 L CA 1.605 56.444 54.840 -0.002 0.000 0.752 6 L CB -0.441 41.617 42.059 -0.002 0.000 0.899 6 L HN 0.024 nan 8.230 nan 0.000 0.433 7 K N 0.280 120.677 120.400 -0.006 0.000 2.081 7 K HA 0.427 4.747 4.320 -0.000 0.000 0.230 7 K C -0.393 176.204 176.600 -0.006 0.000 1.199 7 K CA 0.348 56.631 56.287 -0.007 0.000 1.130 7 K CB -0.241 32.252 32.500 -0.013 0.000 1.386 7 K HN 0.213 nan 8.250 nan 0.000 0.280 8 A N 3.092 125.915 122.820 0.004 0.000 2.380 8 A HA 0.514 4.834 4.320 -0.000 0.000 0.315 8 A C -2.588 175.012 177.584 0.028 0.000 1.101 8 A CA -2.149 49.895 52.037 0.011 0.000 0.771 8 A CB 0.763 19.771 19.000 0.013 0.000 1.287 8 A HN 0.460 nan 8.150 nan 0.000 0.436 9 P HA 0.064 nan 4.420 nan 0.000 0.251 9 P C -0.510 176.848 177.300 0.096 0.000 1.154 9 P CA 0.412 63.554 63.100 0.070 0.000 0.805 9 P CB 0.038 31.795 31.700 0.094 0.000 0.759 10 V N 6.327 126.283 119.914 0.071 0.000 2.364 10 V HA 0.012 4.132 4.120 -0.000 0.000 0.252 10 V C 0.498 176.651 176.094 0.098 0.000 1.075 10 V CA -0.091 62.254 62.300 0.076 0.000 1.033 10 V CB -1.114 30.729 31.823 0.033 0.000 1.116 10 V HN 0.397 nan 8.190 nan 0.000 0.488 11 F N 5.982 125.940 119.950 0.013 0.000 2.487 11 F HA 0.338 4.865 4.527 -0.000 0.000 0.364 11 F C 1.013 176.832 175.800 0.032 0.000 1.126 11 F CA -0.182 57.832 58.000 0.024 0.000 1.135 11 F CB 0.476 39.484 39.000 0.013 0.000 1.127 11 F HN 0.564 nan 8.300 nan 0.000 0.559 12 T N 3.437 117.792 114.554 -0.331 0.000 2.855 12 T HA 0.800 5.150 4.350 -0.000 0.000 0.281 12 T C -0.757 173.769 174.700 -0.290 0.000 1.007 12 T CA -0.794 61.189 62.100 -0.195 0.000 1.009 12 T CB 1.643 70.430 68.868 -0.133 0.000 0.983 12 T HN 0.266 nan 8.240 nan 0.000 0.455 13 V N 2.582 122.430 119.914 -0.110 0.000 2.876 13 V HA 0.661 4.781 4.120 -0.000 0.000 0.312 13 V C -0.202 175.814 176.094 -0.129 0.000 1.085 13 V CA -1.164 61.087 62.300 -0.081 0.000 0.945 13 V CB 2.118 34.037 31.823 0.160 0.000 1.017 13 V HN 0.923 nan 8.190 nan 0.000 0.428 14 R N 1.436 121.780 120.500 -0.259 0.000 2.576 14 R HA 0.532 4.872 4.340 -0.000 0.000 0.283 14 R C -0.888 175.199 176.300 -0.355 0.000 1.493 14 R CA -0.245 55.699 56.100 -0.260 0.000 1.170 14 R CB 1.823 31.960 30.300 -0.271 0.000 1.189 14 R HN 0.785 nan 8.270 nan 0.000 0.542 15 T N 1.056 115.481 114.554 -0.215 0.000 2.812 15 T HA 0.232 4.582 4.350 -0.000 0.000 0.282 15 T C -0.152 174.492 174.700 -0.093 0.000 0.990 15 T CA -0.446 61.533 62.100 -0.201 0.000 0.960 15 T CB 1.238 70.048 68.868 -0.096 0.000 0.948 15 T HN 0.415 nan 8.240 nan 0.000 0.438 16 Q N 3.107 122.869 119.800 -0.064 0.000 2.158 16 Q HA 0.421 4.761 4.340 -0.000 0.000 0.306 16 Q C 0.403 176.421 176.000 0.029 0.000 0.878 16 Q CA -0.486 55.315 55.803 -0.003 0.000 1.136 16 Q CB 1.262 30.010 28.738 0.017 0.000 1.253 16 Q HN 1.028 nan 8.270 nan 0.000 0.441 17 G N 0.169 108.986 108.800 0.028 0.000 2.345 17 G HA2 0.051 4.011 3.960 -0.000 0.000 0.285 17 G HA3 0.051 4.011 3.960 -0.000 0.000 0.285 17 G C -0.596 174.335 174.900 0.051 0.000 1.297 17 G CA -0.838 44.290 45.100 0.047 0.000 0.875 17 G HN 0.100 nan 8.290 nan 0.000 0.506 18 R N -0.036 120.503 120.500 0.065 0.000 2.334 18 R HA 0.225 4.565 4.340 -0.000 0.000 0.216 18 R C 1.449 177.806 176.300 0.096 0.000 0.905 18 R CA 0.522 56.664 56.100 0.070 0.000 1.064 18 R CB 0.576 30.913 30.300 0.062 0.000 1.046 18 R HN 0.584 nan 8.270 nan 0.000 0.508 19 E N -0.104 120.170 120.200 0.124 0.000 2.162 19 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 19 E C -0.165 176.551 176.600 0.193 0.000 0.953 19 E CA 0.500 57.020 56.400 0.200 0.000 0.849 19 E CB 0.385 30.231 29.700 0.243 0.000 0.810 19 E HN 0.192 nan 8.360 nan 0.000 0.470 20 Y N 0.118 120.353 120.300 -0.108 0.000 2.429 20 Y HA 0.523 5.073 4.550 -0.000 0.000 0.342 20 Y C -0.556 175.130 175.900 -0.357 0.000 1.004 20 Y CA -0.652 57.196 58.100 -0.421 0.000 1.075 20 Y CB 2.184 40.357 38.460 -0.479 0.000 1.214 20 Y HN -0.068 nan 8.280 nan 0.000 0.455 21 G N 5.414 113.615 108.800 -0.999 0.000 2.608 21 G HA2 0.242 4.202 3.960 -0.000 0.000 0.285 21 G HA3 0.242 4.202 3.960 -0.000 0.000 0.285 21 G C -1.870 171.999 174.900 -1.718 0.000 1.407 21 G CA -0.726 43.712 45.100 -1.105 0.000 1.276 21 G HN 0.614 nan 8.290 nan 0.000 0.587 22 E N 0.658 119.930 120.200 -1.547 0.000 2.313 22 E HA 0.555 4.905 4.350 -0.000 0.000 0.272 22 E C -1.094 174.712 176.600 -1.322 0.000 1.038 22 E CA -0.236 55.434 56.400 -1.218 0.000 0.863 22 E CB 1.572 30.843 29.700 -0.715 0.000 1.060 22 E HN 0.311 nan 8.360 nan 0.000 0.402 23 F N 0.852 120.633 119.950 -0.281 0.000 2.671 23 F HA 0.237 4.764 4.527 -0.000 0.000 0.332 23 F C -0.480 175.106 175.800 -0.357 0.000 1.189 23 F CA -0.908 56.871 58.000 -0.367 0.000 0.988 23 F CB 1.037 39.886 39.000 -0.251 0.000 1.258 23 F HN 0.036 nan 8.300 nan 0.000 0.471 24 V N 4.056 123.798 119.914 -0.286 0.000 2.547 24 V HA 0.695 4.815 4.120 -0.000 0.000 0.299 24 V C -0.619 175.316 176.094 -0.264 0.000 1.040 24 V CA -0.902 61.274 62.300 -0.206 0.000 0.913 24 V CB 2.171 33.900 31.823 -0.155 0.000 0.992 24 V HN 0.678 nan 8.190 nan 0.000 0.449 25 L N 3.923 125.082 121.223 -0.107 0.000 2.596 25 L HA 0.677 5.017 4.340 -0.000 0.000 0.265 25 L C -0.823 176.058 176.870 0.018 0.000 0.962 25 L CA 0.008 54.835 54.840 -0.022 0.000 0.891 25 L CB 1.450 43.552 42.059 0.071 0.000 1.248 25 L HN 0.978 nan 8.230 nan 0.000 0.410 26 E N 5.112 125.321 120.200 0.015 0.000 2.356 26 E HA 0.676 5.026 4.350 -0.000 0.000 0.275 26 E C -2.948 173.660 176.600 0.015 0.000 0.904 26 E CA -2.181 54.229 56.400 0.017 0.000 0.757 26 E CB 2.666 32.369 29.700 0.006 0.000 1.232 26 E HN 0.289 nan 8.360 nan 0.000 0.442 27 P HA 0.310 nan 4.420 nan 0.000 0.292 27 P C -1.163 176.131 177.300 -0.010 0.000 1.287 27 P CA -0.291 62.807 63.100 -0.003 0.000 0.800 27 P CB 0.652 32.343 31.700 -0.015 0.000 0.945 28 L N 2.578 123.796 121.223 -0.009 0.000 2.356 28 L HA 0.370 4.710 4.340 -0.000 0.000 0.277 28 L C 1.299 178.109 176.870 -0.100 0.000 0.996 28 L CA -0.904 53.920 54.840 -0.027 0.000 0.822 28 L CB 1.759 43.866 42.059 0.081 0.000 1.256 28 L HN 0.336 nan 8.230 nan 0.000 0.413 29 E N 2.415 122.442 120.200 -0.289 0.000 1.928 29 E HA -0.126 4.224 4.350 -0.000 0.000 0.215 29 E C 0.436 176.939 176.600 -0.162 0.000 0.964 29 E CA 1.283 57.501 56.400 -0.304 0.000 0.882 29 E CB 0.167 29.556 29.700 -0.520 0.000 0.814 29 E HN 0.457 nan 8.360 nan 0.000 0.565 30 R N -1.044 119.376 120.500 -0.133 0.000 2.473 30 R HA 0.330 4.670 4.340 -0.000 0.000 0.303 30 R C -0.369 176.101 176.300 0.283 0.000 1.002 30 R CA 0.555 56.700 56.100 0.075 0.000 0.884 30 R CB 1.099 31.428 30.300 0.049 0.000 1.173 30 R HN 0.505 nan 8.270 nan 0.000 0.464 31 G N 3.665 112.603 108.800 0.231 0.000 2.272 31 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 31 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 31 G C -0.278 174.795 174.900 0.289 0.000 1.067 31 G CA 0.298 45.527 45.100 0.215 0.000 0.902 31 G HN 0.596 nan 8.290 nan 0.000 0.500 32 F N -0.039 119.912 119.950 0.002 0.000 2.602 32 F HA 0.283 4.810 4.527 -0.000 0.000 0.284 32 F C 2.589 178.373 175.800 -0.027 0.000 1.111 32 F CA 1.000 58.992 58.000 -0.013 0.000 1.405 32 F CB -0.443 38.551 39.000 -0.010 0.000 1.121 32 F HN 0.232 nan 8.300 nan 0.000 0.603 33 G N 0.280 109.178 108.800 0.163 0.000 2.469 33 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 33 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 33 G C 1.730 176.605 174.900 -0.041 0.000 1.136 33 G CA 1.577 46.719 45.100 0.070 0.000 0.759 33 G HN 0.230 nan 8.290 nan 0.000 0.562 34 V N 0.943 120.857 119.914 -0.002 0.000 2.307 34 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 34 V C 3.089 179.070 176.094 -0.188 0.000 1.045 34 V CA 2.286 64.554 62.300 -0.052 0.000 1.024 34 V CB -1.227 30.635 31.823 0.066 0.000 0.651 34 V HN 0.384 nan 8.190 nan 0.000 0.449 35 T N 0.349 114.797 114.554 -0.178 0.000 2.849 35 T HA -0.118 4.232 4.350 -0.000 0.000 0.270 35 T C 1.781 176.330 174.700 -0.252 0.000 1.066 35 T CA 1.482 63.425 62.100 -0.261 0.000 1.130 35 T CB -0.194 68.382 68.868 -0.487 0.000 0.864 35 T HN 0.283 nan 8.240 nan 0.000 0.481 36 L N -0.005 121.081 121.223 -0.228 0.000 2.185 36 L HA 0.220 4.559 4.340 -0.000 0.000 0.198 36 L C 3.070 179.764 176.870 -0.292 0.000 1.079 36 L CA 0.900 55.624 54.840 -0.194 0.000 0.780 36 L CB -1.013 40.988 42.059 -0.096 0.000 0.955 36 L HN 0.313 nan 8.230 nan 0.000 0.462 37 G N 0.081 108.602 108.800 -0.465 0.000 2.529 37 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.219 37 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.219 37 G C 1.267 175.589 174.900 -0.962 0.000 1.177 37 G CA 1.410 46.009 45.100 -0.835 0.000 0.773 37 G HN 0.425 nan 8.290 nan 0.000 0.573 38 N N 0.755 118.873 118.700 -0.969 0.000 2.007 38 N HA -0.109 4.631 4.740 -0.000 0.000 0.197 38 N C -0.252 175.173 175.510 -0.142 0.000 1.050 38 N CA 1.546 54.372 53.050 -0.373 0.000 0.856 38 N CB -0.234 38.171 38.487 -0.137 0.000 1.050 38 N HN 0.193 nan 8.380 nan 0.000 0.423 39 P HA -0.143 nan 4.420 nan 0.000 0.215 39 P C 1.450 178.711 177.300 -0.066 0.000 1.157 39 P CA 1.076 64.125 63.100 -0.085 0.000 0.874 39 P CB -0.031 31.612 31.700 -0.094 0.000 0.790 40 L N -0.865 120.304 121.223 -0.091 0.000 2.043 40 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 40 L C 2.851 179.724 176.870 0.006 0.000 1.075 40 L CA 1.769 56.579 54.840 -0.050 0.000 0.752 40 L CB -0.615 41.406 42.059 -0.063 0.000 0.891 40 L HN -0.085 nan 8.230 nan 0.000 0.432 41 R N 0.205 120.724 120.500 0.032 0.000 2.073 41 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 41 R C 2.403 178.761 176.300 0.096 0.000 1.134 41 R CA 1.596 57.775 56.100 0.131 0.000 0.952 41 R CB -0.252 30.215 30.300 0.279 0.000 0.850 41 R HN 0.215 nan 8.270 nan 0.000 0.433 42 R N 0.100 120.639 120.500 0.065 0.000 2.105 42 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 42 R C 2.250 178.565 176.300 0.026 0.000 1.135 42 R CA 1.582 57.709 56.100 0.046 0.000 0.967 42 R CB -0.234 30.079 30.300 0.022 0.000 0.861 42 R HN 0.314 nan 8.270 nan 0.000 0.442 43 I N 0.664 121.238 120.570 0.006 0.000 2.193 43 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 43 I C 2.315 178.449 176.117 0.028 0.000 1.084 43 I CA 1.165 62.462 61.300 -0.005 0.000 1.365 43 I CB -1.126 36.855 38.000 -0.030 0.000 1.064 43 I HN 0.172 nan 8.210 nan 0.000 0.410 44 L N 0.164 121.413 121.223 0.043 0.000 2.270 44 L HA -0.226 4.114 4.340 -0.000 0.000 0.217 44 L C 2.314 179.236 176.870 0.087 0.000 1.107 44 L CA 1.251 56.132 54.840 0.068 0.000 0.772 44 L CB -0.215 41.899 42.059 0.092 0.000 0.902 44 L HN 0.261 nan 8.230 nan 0.000 0.439 45 L N -3.267 118.007 121.223 0.084 0.000 2.537 45 L HA 0.055 4.395 4.340 -0.000 0.000 0.224 45 L C 2.338 179.265 176.870 0.095 0.000 1.065 45 L CA 0.425 55.323 54.840 0.096 0.000 0.860 45 L CB -0.009 42.106 42.059 0.095 0.000 1.086 45 L HN 0.061 nan 8.230 nan 0.000 0.482 46 S N -0.579 115.164 115.700 0.072 0.000 2.444 46 S HA -0.021 4.449 4.470 -0.000 0.000 0.223 46 S C 2.039 176.669 174.600 0.050 0.000 1.054 46 S CA 1.034 59.273 58.200 0.065 0.000 0.947 46 S CB 0.098 63.323 63.200 0.043 0.000 0.850 46 S HN 0.290 nan 8.310 nan 0.000 0.527 47 S N 1.757 117.477 115.700 0.033 0.000 2.362 47 S HA 0.256 4.726 4.470 -0.000 0.000 0.221 47 S C 0.786 175.410 174.600 0.040 0.000 1.032 47 S CA 0.249 58.464 58.200 0.024 0.000 0.973 47 S CB -0.546 62.657 63.200 0.005 0.000 0.849 47 S HN 0.537 nan 8.310 nan 0.000 0.465 48 I N 4.363 124.963 120.570 0.050 0.000 2.948 48 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 48 I C -2.466 173.693 176.117 0.071 0.000 1.181 48 I CA -1.249 60.085 61.300 0.057 0.000 1.372 48 I CB -0.403 37.634 38.000 0.061 0.000 1.443 48 I HN 0.040 nan 8.210 nan 0.000 0.554 49 P HA 0.128 nan 4.420 nan 0.000 0.269 49 P C 0.317 177.683 177.300 0.111 0.000 1.217 49 P CA -0.001 63.142 63.100 0.072 0.000 0.783 49 P CB 0.791 32.520 31.700 0.048 0.000 0.898 50 G N -0.225 108.696 108.800 0.202 0.000 2.731 50 G HA2 0.662 4.622 3.960 -0.000 0.000 0.309 50 G HA3 0.662 4.622 3.960 -0.000 0.000 0.309 50 G C -1.579 173.483 174.900 0.272 0.000 1.273 50 G CA -0.489 44.719 45.100 0.181 0.000 0.798 50 G HN 0.587 nan 8.290 nan 0.000 0.509 51 T N -2.730 111.834 114.554 0.015 0.000 2.928 51 T HA 0.822 5.172 4.350 -0.000 0.000 0.296 51 T C -0.515 173.949 174.700 -0.393 0.000 1.000 51 T CA 0.127 62.140 62.100 -0.144 0.000 0.989 51 T CB 1.468 70.094 68.868 -0.403 0.000 1.005 51 T HN 1.922 nan 8.240 nan 0.000 0.442 52 A N 2.526 124.921 122.820 -0.709 0.000 2.498 52 A HA 0.785 5.105 4.320 -0.000 0.000 0.298 52 A C -0.373 176.972 177.584 -0.399 0.000 1.075 52 A CA -0.954 50.689 52.037 -0.658 0.000 0.714 52 A CB 1.722 20.095 19.000 -1.046 0.000 1.299 52 A HN 0.947 nan 8.150 nan 0.000 0.407 53 V N 2.086 121.856 119.914 -0.241 0.000 2.421 53 V HA 0.144 4.264 4.120 -0.000 0.000 0.271 53 V C 0.997 177.026 176.094 -0.108 0.000 1.031 53 V CA 0.938 63.160 62.300 -0.130 0.000 1.032 53 V CB 0.291 32.065 31.823 -0.082 0.000 1.009 53 V HN 0.984 nan 8.190 nan 0.000 0.477 54 T N 2.506 117.014 114.554 -0.076 0.000 3.044 54 T HA 0.132 4.482 4.350 -0.000 0.000 0.250 54 T C 0.604 175.322 174.700 0.030 0.000 1.081 54 T CA 0.798 62.839 62.100 -0.098 0.000 1.040 54 T CB 0.215 68.999 68.868 -0.140 0.000 0.962 54 T HN 0.664 nan 8.240 nan 0.000 0.506 55 S N 0.258 115.993 115.700 0.060 0.000 2.552 55 S HA 0.637 5.107 4.470 -0.000 0.000 0.272 55 S C -2.012 172.651 174.600 0.104 0.000 1.150 55 S CA -0.608 57.659 58.200 0.112 0.000 0.849 55 S CB 1.459 64.727 63.200 0.114 0.000 1.113 55 S HN -0.049 nan 8.310 nan 0.000 0.458 56 V N 3.068 123.059 119.914 0.128 0.000 3.012 56 V HA 0.600 4.720 4.120 -0.000 0.000 0.307 56 V C -1.806 174.403 176.094 0.192 0.000 1.166 56 V CA -0.703 61.680 62.300 0.139 0.000 0.974 56 V CB 1.957 33.838 31.823 0.096 0.000 1.040 56 V HN 0.915 nan 8.190 nan 0.000 0.428 57 Y N 4.322 124.653 120.300 0.052 0.000 2.373 57 Y HA 0.616 5.166 4.550 -0.000 0.000 0.327 57 Y C -0.607 175.311 175.900 0.030 0.000 1.036 57 Y CA -0.846 57.277 58.100 0.038 0.000 1.265 57 Y CB 0.960 39.441 38.460 0.035 0.000 1.108 57 Y HN 0.499 nan 8.280 nan 0.000 0.471 58 I N 5.172 125.540 120.570 -0.337 0.000 2.474 58 I HA 0.119 4.289 4.170 -0.000 0.000 0.287 58 I C 1.209 176.962 176.117 -0.608 0.000 1.048 58 I CA 0.025 61.142 61.300 -0.307 0.000 1.383 58 I CB 1.418 39.300 38.000 -0.196 0.000 1.412 58 I HN 0.696 nan 8.210 nan 0.000 0.531 59 E N 3.026 123.044 120.200 -0.303 0.000 2.150 59 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 59 E C 0.370 176.846 176.600 -0.207 0.000 0.985 59 E CA 1.272 57.547 56.400 -0.208 0.000 0.814 59 E CB 0.302 30.036 29.700 0.057 0.000 0.752 59 E HN 0.586 nan 8.360 nan 0.000 0.466 60 D N -0.270 120.025 120.400 -0.174 0.000 2.379 60 D HA 0.056 4.696 4.640 -0.000 0.000 0.208 60 D C 0.149 176.353 176.300 -0.160 0.000 1.065 60 D CA 0.043 53.968 54.000 -0.125 0.000 0.848 60 D CB 0.779 41.534 40.800 -0.074 0.000 0.949 60 D HN -0.125 nan 8.370 nan 0.000 0.509 61 V N 1.578 121.361 119.914 -0.219 0.000 2.546 61 V HA 0.107 4.227 4.120 -0.000 0.000 0.284 61 V C 1.029 176.973 176.094 -0.250 0.000 1.050 61 V CA -0.138 62.040 62.300 -0.204 0.000 0.981 61 V CB 1.649 33.371 31.823 -0.168 0.000 0.990 61 V HN -0.069 nan 8.190 nan 0.000 0.474 62 L N 3.597 124.658 121.223 -0.270 0.000 2.526 62 L HA 0.358 4.698 4.340 -0.000 0.000 0.210 62 L C 0.738 177.460 176.870 -0.246 0.000 1.048 62 L CA 0.723 55.374 54.840 -0.316 0.000 0.852 62 L CB -0.501 41.259 42.059 -0.498 0.000 1.128 62 L HN 0.607 nan 8.230 nan 0.000 0.482 63 H N -0.162 118.921 119.070 0.022 0.000 2.616 63 H HA 0.277 4.833 4.556 -0.000 0.000 0.353 63 H C 0.252 175.615 175.328 0.058 0.000 1.170 63 H CA -0.624 55.458 56.048 0.058 0.000 1.212 63 H CB 1.690 31.508 29.762 0.093 0.000 1.653 63 H HN 0.050 nan 8.280 nan 0.000 0.537 64 E N 1.239 121.562 120.200 0.204 0.000 2.204 64 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 64 E C 0.226 176.833 176.600 0.012 0.000 0.990 64 E CA 0.855 57.295 56.400 0.068 0.000 0.821 64 E CB 0.098 29.817 29.700 0.031 0.000 0.750 64 E HN 0.420 nan 8.360 nan 0.000 0.477 65 F N 1.067 121.066 119.950 0.080 0.000 2.693 65 F HA 0.129 4.656 4.527 -0.000 0.000 0.303 65 F C 0.610 176.444 175.800 0.056 0.000 1.143 65 F CA -0.168 57.865 58.000 0.056 0.000 1.389 65 F CB 0.479 39.505 39.000 0.044 0.000 1.060 65 F HN -0.210 nan 8.300 nan 0.000 0.535 66 S N -0.307 115.498 115.700 0.176 0.000 2.592 66 S HA 0.219 4.689 4.470 -0.000 0.000 0.271 66 S C 0.387 175.021 174.600 0.057 0.000 1.326 66 S CA -0.483 57.782 58.200 0.108 0.000 1.024 66 S CB 1.222 64.446 63.200 0.039 0.000 0.921 66 S HN 0.205 nan 8.310 nan 0.000 0.527 67 T N 1.981 116.565 114.554 0.049 0.000 2.771 67 T HA 0.589 4.939 4.350 -0.000 0.000 0.281 67 T C -0.598 174.107 174.700 0.008 0.000 0.982 67 T CA -0.811 61.306 62.100 0.028 0.000 0.978 67 T CB -0.258 68.633 68.868 0.038 0.000 0.930 67 T HN 0.448 nan 8.240 nan 0.000 0.447 68 I N 6.620 127.188 120.570 -0.003 0.000 2.330 68 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 68 I C -2.208 173.903 176.117 -0.009 0.000 1.001 68 I CA -2.655 58.637 61.300 -0.014 0.000 1.193 68 I CB 1.589 39.573 38.000 -0.027 0.000 1.345 68 I HN 0.400 nan 8.210 nan 0.000 0.461 69 P HA 0.014 nan 4.420 nan 0.000 0.269 69 P C 1.063 178.358 177.300 -0.008 0.000 1.211 69 P CA 0.902 63.999 63.100 -0.006 0.000 0.781 69 P CB 0.612 32.308 31.700 -0.006 0.000 0.877 70 G N 0.006 108.804 108.800 -0.005 0.000 2.302 70 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.263 70 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.263 70 G C 0.031 174.929 174.900 -0.004 0.000 0.995 70 G CA 0.444 45.541 45.100 -0.005 0.000 0.622 70 G HN 0.528 nan 8.290 nan 0.000 0.538 71 V N 1.661 121.573 119.914 -0.004 0.000 2.328 71 V HA 0.428 4.548 4.120 -0.000 0.000 0.278 71 V C 1.448 177.546 176.094 0.007 0.000 1.021 71 V CA 0.214 62.514 62.300 -0.000 0.000 0.838 71 V CB 1.442 33.260 31.823 -0.009 0.000 0.999 71 V HN 0.404 nan 8.190 nan 0.000 0.447 72 K N 3.872 124.281 120.400 0.016 0.000 2.147 72 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 72 K C 0.448 177.058 176.600 0.018 0.000 1.049 72 K CA 1.184 57.482 56.287 0.018 0.000 0.936 72 K CB 0.385 32.899 32.500 0.024 0.000 0.722 72 K HN 0.824 nan 8.250 nan 0.000 0.446 73 E N 2.619 122.832 120.200 0.022 0.000 2.146 73 E HA 0.081 4.431 4.350 -0.000 0.000 0.282 73 E C -0.937 175.666 176.600 0.006 0.000 0.989 73 E CA -0.736 55.676 56.400 0.019 0.000 0.799 73 E CB 1.105 30.828 29.700 0.038 0.000 1.088 73 E HN 0.288 nan 8.360 nan 0.000 0.397 74 D N 1.263 121.663 120.400 0.000 0.000 2.368 74 D HA -0.051 4.589 4.640 -0.000 0.000 0.240 74 D C 1.051 177.336 176.300 -0.026 0.000 1.169 74 D CA -0.636 53.359 54.000 -0.008 0.000 0.906 74 D CB 0.784 41.580 40.800 -0.006 0.000 1.187 74 D HN 0.118 nan 8.370 nan 0.000 0.435 75 V N 1.292 121.186 119.914 -0.034 0.000 2.317 75 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 75 V C 2.264 178.313 176.094 -0.075 0.000 1.065 75 V CA 1.765 64.037 62.300 -0.046 0.000 1.049 75 V CB -0.515 31.282 31.823 -0.044 0.000 0.651 75 V HN 0.603 nan 8.190 nan 0.000 0.450 76 V N 0.033 119.868 119.914 -0.132 0.000 2.490 76 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 76 V C 2.403 178.438 176.094 -0.097 0.000 1.061 76 V CA 2.212 64.405 62.300 -0.178 0.000 1.064 76 V CB -0.668 30.960 31.823 -0.324 0.000 0.670 76 V HN 0.722 nan 8.190 nan 0.000 0.461 77 E N 0.646 120.810 120.200 -0.061 0.000 2.112 77 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 77 E C 2.065 178.661 176.600 -0.007 0.000 0.979 77 E CA 1.241 57.625 56.400 -0.027 0.000 0.814 77 E CB -0.190 29.504 29.700 -0.010 0.000 0.762 77 E HN 0.579 nan 8.360 nan 0.000 0.460 78 I N 1.773 122.341 120.570 -0.004 0.000 2.202 78 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 78 I C 2.632 178.759 176.117 0.017 0.000 1.091 78 I CA 1.252 62.561 61.300 0.015 0.000 1.368 78 I CB -0.707 37.301 38.000 0.013 0.000 1.058 78 I HN 0.307 nan 8.210 nan 0.000 0.410 79 I N -0.810 119.760 120.570 -0.001 0.000 2.530 79 I HA -0.248 3.922 4.170 -0.000 0.000 0.257 79 I C 2.399 178.518 176.117 0.004 0.000 1.179 79 I CA 1.447 62.750 61.300 0.006 0.000 1.440 79 I CB -0.330 37.665 38.000 -0.009 0.000 1.087 79 I HN 0.132 nan 8.210 nan 0.000 0.440 80 L N 1.644 122.864 121.223 -0.005 0.000 2.044 80 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 80 L C 2.345 179.220 176.870 0.008 0.000 1.075 80 L CA 1.909 56.748 54.840 -0.002 0.000 0.747 80 L CB -0.890 41.162 42.059 -0.012 0.000 0.903 80 L HN 0.310 nan 8.230 nan 0.000 0.435 81 N N -1.057 117.653 118.700 0.017 0.000 2.205 81 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 81 N C 1.833 177.359 175.510 0.028 0.000 1.015 81 N CA 0.963 54.031 53.050 0.031 0.000 0.862 81 N CB -0.115 38.404 38.487 0.053 0.000 0.986 81 N HN 0.270 nan 8.380 nan 0.000 0.429 82 L N 0.276 121.515 121.223 0.027 0.000 2.141 82 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 82 L C 2.029 178.887 176.870 -0.021 0.000 1.094 82 L CA 0.953 55.800 54.840 0.013 0.000 0.763 82 L CB -0.114 41.960 42.059 0.026 0.000 0.908 82 L HN 0.144 nan 8.230 nan 0.000 0.437 83 K N -0.353 120.039 120.400 -0.014 0.000 2.280 83 K HA -0.226 4.094 4.320 -0.000 0.000 0.202 83 K C 1.783 178.362 176.600 -0.035 0.000 1.047 83 K CA 1.115 57.387 56.287 -0.026 0.000 0.942 83 K CB 0.028 32.530 32.500 0.003 0.000 0.739 83 K HN 0.269 nan 8.250 nan 0.000 0.457 84 E N 0.338 120.525 120.200 -0.022 0.000 2.442 84 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 84 E C -0.344 176.239 176.600 -0.028 0.000 1.030 84 E CA -0.163 56.225 56.400 -0.020 0.000 0.869 84 E CB 0.340 30.038 29.700 -0.004 0.000 0.857 84 E HN -0.019 nan 8.360 nan 0.000 0.505 85 L N 1.371 122.569 121.223 -0.042 0.000 2.410 85 L HA 0.135 4.475 4.340 -0.000 0.000 0.273 85 L C -0.673 176.142 176.870 -0.091 0.000 1.144 85 L CA 0.265 55.069 54.840 -0.061 0.000 0.863 85 L CB 1.330 43.338 42.059 -0.085 0.000 1.140 85 L HN -0.169 nan 8.230 nan 0.000 0.463 86 V N 7.221 127.086 119.914 -0.081 0.000 2.409 86 V HA 0.699 4.819 4.120 -0.000 0.000 0.291 86 V C -0.459 175.565 176.094 -0.116 0.000 1.020 86 V CA -0.281 61.960 62.300 -0.098 0.000 0.848 86 V CB 1.739 33.525 31.823 -0.062 0.000 0.990 86 V HN 0.685 nan 8.190 nan 0.000 0.430 87 V N 4.291 124.103 119.914 -0.171 0.000 3.103 87 V HA 0.794 4.914 4.120 -0.000 0.000 0.318 87 V C -0.441 175.473 176.094 -0.301 0.000 1.114 87 V CA -1.129 61.055 62.300 -0.194 0.000 1.020 87 V CB 1.983 33.699 31.823 -0.178 0.000 1.085 87 V HN 0.996 nan 8.190 nan 0.000 0.446 88 R N 0.929 121.257 120.500 -0.287 0.000 2.510 88 R HA 0.570 4.910 4.340 -0.000 0.000 0.287 88 R C -2.004 174.166 176.300 -0.217 0.000 1.084 88 R CA -0.449 55.448 56.100 -0.338 0.000 0.934 88 R CB 1.536 31.747 30.300 -0.149 0.000 1.201 88 R HN 0.733 nan 8.270 nan 0.000 0.431 89 F N 3.477 123.433 119.950 0.010 0.000 2.403 89 F HA 0.355 4.882 4.527 -0.000 0.000 0.326 89 F C 1.150 176.958 175.800 0.014 0.000 1.081 89 F CA -1.247 56.759 58.000 0.010 0.000 1.041 89 F CB 0.617 39.623 39.000 0.011 0.000 1.234 89 F HN 0.415 nan 8.300 nan 0.000 0.503 90 L N 1.424 122.773 121.223 0.210 0.000 2.375 90 L HA 0.290 4.630 4.340 -0.000 0.000 0.215 90 L C -0.365 176.571 176.870 0.110 0.000 1.108 90 L CA 0.860 55.770 54.840 0.117 0.000 0.830 90 L CB -0.626 41.481 42.059 0.081 0.000 0.959 90 L HN 0.856 nan 8.230 nan 0.000 0.457 91 N N -4.199 114.579 118.700 0.129 0.000 2.591 91 N HA 0.416 5.156 4.740 -0.000 0.000 0.263 91 N C -2.525 173.034 175.510 0.082 0.000 1.308 91 N CA -1.601 51.501 53.050 0.086 0.000 0.837 91 N CB 0.515 39.032 38.487 0.051 0.000 1.548 91 N HN -0.412 nan 8.380 nan 0.000 0.493 92 P HA -0.207 nan 4.420 nan 0.000 0.218 92 P C 0.833 178.136 177.300 0.006 0.000 1.154 92 P CA 1.747 64.872 63.100 0.041 0.000 0.872 92 P CB 0.094 31.811 31.700 0.028 0.000 0.790 93 S N -1.038 114.659 115.700 -0.005 0.000 2.423 93 S HA -0.155 4.315 4.470 -0.000 0.000 0.238 93 S C 0.810 175.363 174.600 -0.078 0.000 1.028 93 S CA 0.958 59.139 58.200 -0.032 0.000 1.000 93 S CB -0.951 62.235 63.200 -0.024 0.000 0.797 93 S HN 0.116 nan 8.310 nan 0.000 0.487 94 L N 1.935 123.095 121.223 -0.105 0.000 2.389 94 L HA 0.267 4.607 4.340 -0.000 0.000 0.265 94 L C 1.238 177.902 176.870 -0.342 0.000 1.167 94 L CA -0.017 54.650 54.840 -0.288 0.000 1.045 94 L CB 0.304 42.129 42.059 -0.391 0.000 1.351 94 L HN 0.092 nan 8.230 nan 0.000 0.419 95 Q N 0.399 120.061 119.800 -0.229 0.000 2.013 95 Q HA 0.024 4.364 4.340 -0.000 0.000 0.195 95 Q C 0.692 176.584 176.000 -0.181 0.000 0.974 95 Q CA 1.028 56.751 55.803 -0.133 0.000 0.826 95 Q CB 0.426 29.123 28.738 -0.069 0.000 0.895 95 Q HN 0.531 nan 8.270 nan 0.000 0.448 96 T N 0.765 115.203 114.554 -0.193 0.000 2.864 96 T HA 0.476 4.826 4.350 -0.000 0.000 0.310 96 T C -1.095 173.485 174.700 -0.201 0.000 1.040 96 T CA -0.562 61.451 62.100 -0.144 0.000 0.977 96 T CB 0.736 69.570 68.868 -0.057 0.000 0.976 96 T HN -0.124 nan 8.240 nan 0.000 0.459 97 V N 5.317 125.080 119.914 -0.251 0.000 2.435 97 V HA 0.473 4.593 4.120 -0.000 0.000 0.290 97 V C 0.598 176.657 176.094 -0.059 0.000 1.030 97 V CA -0.729 61.456 62.300 -0.192 0.000 0.881 97 V CB 1.878 33.532 31.823 -0.282 0.000 0.983 97 V HN 0.949 nan 8.190 nan 0.000 0.445 98 T N 6.410 120.944 114.554 -0.034 0.000 2.762 98 T HA 0.432 4.782 4.350 -0.000 0.000 0.303 98 T C -0.346 174.375 174.700 0.034 0.000 0.977 98 T CA -0.192 61.913 62.100 0.007 0.000 0.961 98 T CB 0.571 69.445 68.868 0.010 0.000 0.944 98 T HN 0.285 nan 8.240 nan 0.000 0.481 99 L N 5.091 126.335 121.223 0.037 0.000 2.326 99 L HA 0.530 4.870 4.340 -0.000 0.000 0.278 99 L C -0.564 176.470 176.870 0.274 0.000 1.092 99 L CA -0.149 54.742 54.840 0.085 0.000 0.810 99 L CB 0.483 42.446 42.059 -0.160 0.000 1.153 99 L HN 0.543 nan 8.230 nan 0.000 0.439 100 L N 5.567 126.987 121.223 0.329 0.000 2.333 100 L HA 0.739 5.079 4.340 -0.000 0.000 0.269 100 L C -0.856 176.136 176.870 0.204 0.000 1.010 100 L CA -0.787 54.210 54.840 0.262 0.000 0.818 100 L CB 1.979 44.115 42.059 0.130 0.000 1.306 100 L HN 0.527 nan 8.230 nan 0.000 0.430 101 L N 2.590 123.803 121.223 -0.018 0.000 2.643 101 L HA 0.499 4.839 4.340 -0.000 0.000 0.257 101 L C -1.706 175.043 176.870 -0.201 0.000 0.922 101 L CA -0.399 54.267 54.840 -0.290 0.000 0.909 101 L CB 1.951 43.392 42.059 -1.029 0.000 1.424 101 L HN 0.699 nan 8.230 nan 0.000 0.422 102 K N 4.435 124.736 120.400 -0.165 0.000 2.581 102 K HA 0.838 5.158 4.320 -0.000 0.000 0.249 102 K C -2.104 174.431 176.600 -0.109 0.000 0.966 102 K CA -0.290 55.930 56.287 -0.111 0.000 0.811 102 K CB 2.029 34.496 32.500 -0.055 0.000 1.223 102 K HN 0.716 nan 8.250 nan 0.000 0.438 103 A N 4.167 126.922 122.820 -0.109 0.000 2.356 103 A HA 0.543 4.863 4.320 -0.000 0.000 0.310 103 A C -1.129 176.416 177.584 -0.065 0.000 1.075 103 A CA -0.694 51.289 52.037 -0.090 0.000 0.746 103 A CB 1.207 20.139 19.000 -0.113 0.000 1.221 103 A HN 0.808 nan 8.150 nan 0.000 0.443 104 E N 0.733 120.904 120.200 -0.049 0.000 2.249 104 E HA 0.640 4.990 4.350 -0.000 0.000 0.263 104 E C 0.660 177.241 176.600 -0.031 0.000 0.950 104 E CA -0.042 56.336 56.400 -0.036 0.000 0.827 104 E CB 1.915 31.598 29.700 -0.028 0.000 1.220 104 E HN 1.505 nan 8.360 nan 0.000 0.411 105 G N 1.748 110.533 108.800 -0.024 0.000 2.539 105 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.256 105 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.256 105 G C -2.060 172.830 174.900 -0.017 0.000 1.233 105 G CA -0.401 44.688 45.100 -0.018 0.000 0.936 105 G HN 0.517 nan 8.290 nan 0.000 0.571 106 P HA 0.174 nan 4.420 nan 0.000 0.244 106 P C 0.479 177.774 177.300 -0.008 0.000 1.211 106 P CA 1.076 64.172 63.100 -0.007 0.000 0.760 106 P CB 0.021 31.719 31.700 -0.004 0.000 0.961 107 K N 0.605 120.994 120.400 -0.018 0.000 2.156 107 K HA 0.208 4.528 4.320 -0.000 0.000 0.250 107 K C -0.072 176.510 176.600 -0.030 0.000 0.955 107 K CA -0.618 55.657 56.287 -0.019 0.000 0.855 107 K CB 0.841 33.324 32.500 -0.028 0.000 1.101 107 K HN -0.119 nan 8.250 nan 0.000 0.434 108 E N 2.299 122.488 120.200 -0.019 0.000 2.159 108 E HA 0.071 4.421 4.350 -0.000 0.000 0.272 108 E C -0.548 175.961 176.600 -0.151 0.000 1.138 108 E CA -0.325 56.048 56.400 -0.046 0.000 0.915 108 E CB 0.615 30.357 29.700 0.069 0.000 1.028 108 E HN 0.242 nan 8.360 nan 0.000 0.423 109 V N 4.200 123.987 119.914 -0.213 0.000 2.572 109 V HA 0.088 4.208 4.120 -0.000 0.000 0.291 109 V C 0.479 176.410 176.094 -0.272 0.000 1.039 109 V CA 0.143 62.315 62.300 -0.214 0.000 1.055 109 V CB 0.317 32.023 31.823 -0.195 0.000 0.969 109 V HN 0.554 nan 8.190 nan 0.000 0.482 110 K N 2.521 122.824 120.400 -0.161 0.000 2.350 110 K HA 0.704 5.024 4.320 -0.000 0.000 0.241 110 K C 1.113 177.728 176.600 0.025 0.000 0.994 110 K CA -0.357 55.881 56.287 -0.082 0.000 0.839 110 K CB 1.971 34.449 32.500 -0.036 0.000 1.244 110 K HN 0.558 nan 8.250 nan 0.000 0.443 111 A N 1.294 124.191 122.820 0.128 0.000 2.024 111 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 111 A C 1.731 179.511 177.584 0.327 0.000 1.164 111 A CA 1.449 53.675 52.037 0.315 0.000 0.643 111 A CB -0.606 18.501 19.000 0.178 0.000 0.806 111 A HN 0.774 nan 8.150 nan 0.000 0.451 112 R N -0.583 120.009 120.500 0.153 0.000 2.235 112 R HA -0.022 4.318 4.340 -0.000 0.000 0.213 112 R C 0.437 176.793 176.300 0.093 0.000 1.059 112 R CA 1.240 57.411 56.100 0.118 0.000 0.997 112 R CB -0.584 29.754 30.300 0.063 0.000 0.884 112 R HN 0.249 nan 8.270 nan 0.000 0.462 113 D N 0.593 121.010 120.400 0.028 0.000 2.348 113 D HA -0.000 4.640 4.640 -0.000 0.000 0.216 113 D C -0.355 175.880 176.300 -0.110 0.000 0.970 113 D CA 0.569 54.523 54.000 -0.077 0.000 0.889 113 D CB -0.082 40.611 40.800 -0.177 0.000 0.912 113 D HN 0.078 nan 8.370 nan 0.000 0.524 114 F N 0.955 120.905 119.950 -0.001 0.000 2.538 114 F HA 0.103 4.630 4.527 -0.000 0.000 0.371 114 F C 0.635 176.442 175.800 0.012 0.000 1.087 114 F CA -1.225 56.779 58.000 0.008 0.000 1.250 114 F CB 0.384 39.392 39.000 0.014 0.000 1.110 114 F HN -0.157 nan 8.300 nan 0.000 0.570 115 L N 4.709 126.033 121.223 0.168 0.000 2.534 115 L HA 0.342 4.682 4.340 -0.000 0.000 0.271 115 L C -2.617 174.326 176.870 0.121 0.000 1.178 115 L CA -1.688 53.218 54.840 0.108 0.000 0.907 115 L CB -0.941 41.163 42.059 0.075 0.000 1.164 115 L HN 0.272 nan 8.230 nan 0.000 0.482 116 P HA 0.128 nan 4.420 nan 0.000 0.265 116 P C -0.814 176.524 177.300 0.064 0.000 1.187 116 P CA -0.038 63.108 63.100 0.077 0.000 0.766 116 P CB 0.800 32.535 31.700 0.058 0.000 0.820 117 V N 2.645 122.596 119.914 0.061 0.000 2.495 117 V HA 0.374 4.494 4.120 -0.000 0.000 0.298 117 V C 1.259 177.381 176.094 0.045 0.000 1.031 117 V CA -0.137 62.192 62.300 0.048 0.000 0.871 117 V CB 1.097 32.948 31.823 0.047 0.000 0.988 117 V HN 0.713 nan 8.190 nan 0.000 0.432 118 A N 3.593 126.433 122.820 0.032 0.000 1.883 118 A HA -0.259 4.061 4.320 -0.000 0.000 0.222 118 A C 1.357 178.964 177.584 0.039 0.000 1.339 118 A CA 2.863 54.918 52.037 0.029 0.000 0.692 118 A CB -0.609 18.401 19.000 0.017 0.000 0.845 118 A HN 0.921 nan 8.150 nan 0.000 0.467 119 D N -1.737 118.688 120.400 0.042 0.000 2.340 119 D HA 0.344 4.984 4.640 -0.000 0.000 0.217 119 D C -0.245 176.126 176.300 0.119 0.000 1.081 119 D CA 0.049 54.088 54.000 0.065 0.000 0.842 119 D CB 0.406 41.236 40.800 0.051 0.000 0.934 119 D HN 0.194 nan 8.370 nan 0.000 0.511 120 V N 0.760 120.747 119.914 0.121 0.000 2.581 120 V HA 0.404 4.524 4.120 -0.000 0.000 0.303 120 V C -0.070 176.086 176.094 0.105 0.000 1.041 120 V CA -0.963 61.447 62.300 0.183 0.000 0.907 120 V CB 2.342 34.292 31.823 0.212 0.000 0.994 120 V HN 0.019 nan 8.190 nan 0.000 0.442 121 E N 3.548 123.795 120.200 0.077 0.000 2.272 121 E HA 0.556 4.906 4.350 -0.000 0.000 0.269 121 E C -1.654 174.947 176.600 0.001 0.000 0.877 121 E CA -0.764 55.657 56.400 0.035 0.000 0.755 121 E CB 2.049 31.763 29.700 0.025 0.000 1.192 121 E HN 0.661 nan 8.360 nan 0.000 0.422 122 I N 5.574 126.146 120.570 0.004 0.000 2.306 122 I HA 0.116 4.286 4.170 -0.000 0.000 0.288 122 I C 1.218 177.332 176.117 -0.006 0.000 1.036 122 I CA -0.571 60.719 61.300 -0.016 0.000 1.221 122 I CB 1.123 39.121 38.000 -0.003 0.000 1.385 122 I HN 0.582 nan 8.210 nan 0.000 0.472 123 M N 2.987 122.575 119.600 -0.020 0.000 2.492 123 M HA 0.021 4.501 4.480 -0.000 0.000 0.262 123 M C 0.804 177.105 176.300 0.003 0.000 1.090 123 M CA 0.934 56.230 55.300 -0.007 0.000 1.110 123 M CB -0.803 31.788 32.600 -0.016 0.000 1.407 123 M HN 0.471 nan 8.290 nan 0.000 0.470 124 N N 1.169 119.868 118.700 -0.002 0.000 3.025 124 N HA 0.181 4.921 4.740 -0.000 0.000 0.315 124 N C -2.067 173.460 175.510 0.030 0.000 1.511 124 N CA -1.354 51.702 53.050 0.010 0.000 1.097 124 N CB 0.860 39.345 38.487 -0.003 0.000 1.395 124 N HN 0.017 nan 8.380 nan 0.000 0.511 125 P HA -0.053 nan 4.420 nan 0.000 0.213 125 P C 0.815 178.149 177.300 0.056 0.000 1.170 125 P CA 0.982 64.114 63.100 0.053 0.000 0.893 125 P CB 0.461 32.188 31.700 0.045 0.000 0.784 126 D N -0.856 119.573 120.400 0.048 0.000 2.378 126 D HA -0.024 4.616 4.640 -0.000 0.000 0.227 126 D C 0.754 177.095 176.300 0.068 0.000 1.012 126 D CA 0.051 54.083 54.000 0.053 0.000 0.905 126 D CB -0.214 40.615 40.800 0.048 0.000 0.895 126 D HN 0.013 nan 8.370 nan 0.000 0.532 127 L N 1.475 122.738 121.223 0.066 0.000 2.529 127 L HA -0.094 4.246 4.340 -0.000 0.000 0.287 127 L C 0.161 177.092 176.870 0.101 0.000 1.241 127 L CA 0.510 55.398 54.840 0.081 0.000 0.857 127 L CB 0.386 42.482 42.059 0.063 0.000 1.113 127 L HN 0.030 nan 8.230 nan 0.000 0.504 128 H N 5.574 124.662 119.070 0.029 0.000 2.594 128 H HA 0.202 4.758 4.556 -0.000 0.000 0.304 128 H C 0.553 175.900 175.328 0.032 0.000 1.068 128 H CA -0.520 55.544 56.048 0.026 0.000 1.308 128 H CB 1.080 30.849 29.762 0.013 0.000 1.409 128 H HN 0.616 nan 8.280 nan 0.000 0.460 129 I N 2.861 123.335 120.570 -0.161 0.000 2.385 129 I HA 0.133 4.303 4.170 -0.000 0.000 0.244 129 I C 1.039 177.122 176.117 -0.056 0.000 1.089 129 I CA 0.809 62.078 61.300 -0.050 0.000 1.410 129 I CB -0.392 37.588 38.000 -0.034 0.000 1.117 129 I HN 0.562 nan 8.210 nan 0.000 0.429 130 A N -0.026 122.662 122.820 -0.220 0.000 2.566 130 A HA 0.562 4.882 4.320 -0.000 0.000 0.290 130 A C -0.634 176.918 177.584 -0.053 0.000 1.071 130 A CA -0.256 51.751 52.037 -0.050 0.000 0.658 130 A CB 0.791 19.770 19.000 -0.034 0.000 1.285 130 A HN 0.143 nan 8.150 nan 0.000 0.427 131 T N -0.542 114.069 114.554 0.096 0.000 2.809 131 T HA 0.613 4.963 4.350 -0.000 0.000 0.296 131 T C -0.926 173.793 174.700 0.031 0.000 1.015 131 T CA -0.340 61.816 62.100 0.093 0.000 0.954 131 T CB 0.629 69.582 68.868 0.140 0.000 0.950 131 T HN 0.720 nan 8.240 nan 0.000 0.450 132 L N 2.956 124.181 121.223 0.004 0.000 2.296 132 L HA 0.512 4.852 4.340 -0.000 0.000 0.286 132 L C 1.113 177.982 176.870 -0.001 0.000 1.023 132 L CA -0.302 54.534 54.840 -0.007 0.000 0.812 132 L CB 1.618 43.662 42.059 -0.026 0.000 1.223 132 L HN 0.888 nan 8.230 nan 0.000 0.421 133 E N 2.751 122.951 120.200 0.000 0.000 2.035 133 E HA 0.144 4.494 4.350 -0.000 0.000 0.191 133 E C -0.416 176.183 176.600 -0.003 0.000 0.966 133 E CA 0.715 57.116 56.400 0.001 0.000 0.823 133 E CB 0.411 30.113 29.700 0.003 0.000 0.791 133 E HN 0.595 nan 8.360 nan 0.000 0.459 134 E N -2.042 118.155 120.200 -0.005 0.000 2.422 134 E HA 0.274 4.624 4.350 -0.000 0.000 0.289 134 E C -0.888 175.708 176.600 -0.008 0.000 0.985 134 E CA 0.199 56.595 56.400 -0.006 0.000 0.812 134 E CB 1.711 31.409 29.700 -0.004 0.000 1.226 134 E HN 0.463 nan 8.360 nan 0.000 0.419 135 G N 1.857 110.652 108.800 -0.009 0.000 2.198 135 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 135 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 135 G C 0.421 175.313 174.900 -0.013 0.000 1.025 135 G CA 0.250 45.344 45.100 -0.010 0.000 0.769 135 G HN 0.589 nan 8.290 nan 0.000 0.507 136 G N 0.009 108.800 108.800 -0.015 0.000 2.356 136 G HA2 0.539 4.499 3.960 -0.000 0.000 0.300 136 G HA3 0.539 4.499 3.960 -0.000 0.000 0.300 136 G C 0.422 175.307 174.900 -0.026 0.000 1.107 136 G CA -0.082 45.006 45.100 -0.019 0.000 0.960 136 G HN 0.656 nan 8.290 nan 0.000 0.418 137 R N 3.545 124.029 120.500 -0.027 0.000 2.349 137 R HA 0.573 4.912 4.340 -0.000 0.000 0.299 137 R C -1.576 174.700 176.300 -0.040 0.000 1.027 137 R CA -0.631 55.450 56.100 -0.031 0.000 0.958 137 R CB 1.187 31.471 30.300 -0.028 0.000 1.047 137 R HN 0.460 nan 8.270 nan 0.000 0.468 138 L N 4.085 125.281 121.223 -0.046 0.000 2.752 138 L HA 0.284 4.624 4.340 -0.000 0.000 0.257 138 L C -2.065 174.770 176.870 -0.058 0.000 0.968 138 L CA -0.416 54.389 54.840 -0.057 0.000 0.953 138 L CB 1.467 43.483 42.059 -0.072 0.000 1.286 138 L HN 0.785 nan 8.230 nan 0.000 0.443 139 N N 6.154 124.830 118.700 -0.040 0.000 2.577 139 N HA 0.592 5.332 4.740 -0.000 0.000 0.275 139 N C -1.102 174.420 175.510 0.021 0.000 1.091 139 N CA -0.439 52.602 53.050 -0.014 0.000 0.843 139 N CB 1.082 39.574 38.487 0.010 0.000 1.295 139 N HN 0.566 nan 8.380 nan 0.000 0.530 140 M N 0.479 120.096 119.600 0.029 0.000 2.662 140 M HA 0.619 5.099 4.480 -0.000 0.000 0.310 140 M C -1.081 175.321 176.300 0.171 0.000 1.204 140 M CA -0.713 54.646 55.300 0.098 0.000 0.891 140 M CB 2.399 35.042 32.600 0.072 0.000 1.732 140 M HN 0.190 nan 8.290 nan 0.000 0.467 141 E N 2.205 122.543 120.200 0.230 0.000 2.235 141 E HA 0.484 4.834 4.350 -0.000 0.000 0.252 141 E C -0.907 175.812 176.600 0.199 0.000 0.886 141 E CA -0.916 55.612 56.400 0.213 0.000 0.767 141 E CB 2.206 32.010 29.700 0.173 0.000 1.205 141 E HN 0.619 nan 8.360 nan 0.000 0.421 142 V N 0.830 120.863 119.914 0.197 0.000 2.347 142 V HA 0.452 4.572 4.120 -0.000 0.000 0.280 142 V C 0.103 176.227 176.094 0.051 0.000 1.021 142 V CA -1.001 61.371 62.300 0.120 0.000 0.847 142 V CB 1.271 33.156 31.823 0.103 0.000 0.990 142 V HN 0.653 nan 8.190 nan 0.000 0.444 143 R N 3.974 124.504 120.500 0.049 0.000 2.347 143 R HA 0.620 4.960 4.340 -0.000 0.000 0.304 143 R C -1.163 175.149 176.300 0.019 0.000 1.072 143 R CA -0.276 55.843 56.100 0.031 0.000 0.980 143 R CB 1.344 31.667 30.300 0.039 0.000 0.986 143 R HN 0.735 nan 8.270 nan 0.000 0.448 144 V N 4.403 124.342 119.914 0.042 0.000 2.555 144 V HA 0.396 4.516 4.120 -0.000 0.000 0.302 144 V C -0.685 175.537 176.094 0.214 0.000 1.038 144 V CA -0.708 61.658 62.300 0.110 0.000 0.887 144 V CB 1.969 33.916 31.823 0.205 0.000 0.991 144 V HN 0.875 nan 8.190 nan 0.000 0.434 145 D N 1.481 122.060 120.400 0.300 0.000 2.559 145 D HA 0.680 5.320 4.640 -0.000 0.000 0.250 145 D C -0.654 176.053 176.300 0.679 0.000 1.135 145 D CA -0.870 53.373 54.000 0.405 0.000 0.955 145 D CB 1.678 42.660 40.800 0.303 0.000 1.442 145 D HN 0.674 nan 8.370 nan 0.000 0.471 146 R N -0.096 120.720 120.500 0.527 0.000 2.409 146 R HA 0.827 5.167 4.340 -0.000 0.000 0.313 146 R C -0.485 175.806 176.300 -0.016 0.000 0.953 146 R CA -0.763 55.611 56.100 0.457 0.000 0.849 146 R CB 1.519 32.089 30.300 0.450 0.000 1.171 146 R HN 0.486 nan 8.270 nan 0.000 0.458 147 G N 1.383 109.882 108.800 -0.500 0.000 2.947 147 G HA2 0.599 4.559 3.960 -0.000 0.000 0.293 147 G HA3 0.599 4.559 3.960 -0.000 0.000 0.293 147 G C -1.147 173.410 174.900 -0.572 0.000 1.243 147 G CA -0.248 44.325 45.100 -0.878 0.000 0.802 147 G HN 0.683 nan 8.290 nan 0.000 0.560 148 V N -2.679 116.952 119.914 -0.472 0.000 2.841 148 V HA 0.926 5.046 4.120 -0.000 0.000 0.310 148 V C 0.812 176.895 176.094 -0.017 0.000 1.090 148 V CA 0.363 62.592 62.300 -0.118 0.000 0.930 148 V CB 0.765 32.550 31.823 -0.064 0.000 1.014 148 V HN 2.700 nan 8.190 nan 0.000 0.425 149 G N 2.087 110.963 108.800 0.127 0.000 2.562 149 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.250 149 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.250 149 G C -0.976 174.111 174.900 0.312 0.000 1.269 149 G CA 0.654 45.865 45.100 0.184 0.000 0.919 149 G HN 2.093 nan 8.290 nan 0.000 0.574 150 Y N -0.059 120.319 120.300 0.130 0.000 2.352 150 Y HA 0.609 5.159 4.550 -0.000 0.000 0.339 150 Y C -0.031 175.954 175.900 0.140 0.000 0.992 150 Y CA -0.823 57.364 58.100 0.145 0.000 1.100 150 Y CB 1.987 40.505 38.460 0.096 0.000 1.192 150 Y HN 0.676 nan 8.280 nan 0.000 0.458 151 V N 8.358 128.006 119.914 -0.443 0.000 2.398 151 V HA 0.335 4.455 4.120 -0.000 0.000 0.282 151 V C -2.450 173.374 176.094 -0.450 0.000 1.014 151 V CA -2.107 60.016 62.300 -0.295 0.000 0.838 151 V CB 1.265 33.075 31.823 -0.022 0.000 1.018 151 V HN 0.720 nan 8.190 nan 0.000 0.432 152 P HA 0.036 nan 4.420 nan 0.000 0.265 152 P C 0.946 178.207 177.300 -0.066 0.000 1.187 152 P CA 0.348 63.309 63.100 -0.231 0.000 0.766 152 P CB 0.840 32.511 31.700 -0.047 0.000 0.820 153 A N 3.167 125.966 122.820 -0.036 0.000 2.076 153 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 153 A C 2.023 179.405 177.584 -0.336 0.000 1.160 153 A CA 1.525 53.485 52.037 -0.128 0.000 0.653 153 A CB -0.937 18.050 19.000 -0.022 0.000 0.801 153 A HN 0.627 nan 8.150 nan 0.000 0.455 154 E N -0.447 119.663 120.200 -0.151 0.000 2.152 154 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 154 E C 1.882 178.411 176.600 -0.118 0.000 0.983 154 E CA 0.847 57.176 56.400 -0.118 0.000 0.818 154 E CB -0.021 29.655 29.700 -0.040 0.000 0.758 154 E HN 0.632 nan 8.360 nan 0.000 0.467 155 K N -0.492 119.855 120.400 -0.088 0.000 2.031 155 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 155 K C 2.127 178.721 176.600 -0.011 0.000 1.049 155 K CA 1.734 58.003 56.287 -0.030 0.000 0.939 155 K CB -0.128 32.375 32.500 0.006 0.000 0.717 155 K HN 0.320 nan 8.250 nan 0.000 0.438 156 H N -1.413 117.650 119.070 -0.013 0.000 2.268 156 H HA 0.233 4.789 4.556 -0.000 0.000 0.313 156 H C 0.564 175.898 175.328 0.009 0.000 1.056 156 H CA 0.523 56.570 56.048 -0.000 0.000 1.369 156 H CB -0.501 29.268 29.762 0.011 0.000 1.422 156 H HN 0.151 nan 8.280 nan 0.000 0.520 157 G N 1.153 109.652 108.800 -0.503 0.000 3.409 157 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 157 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 157 G C -0.452 174.509 174.900 0.101 0.000 1.017 157 G CA -0.188 44.801 45.100 -0.185 0.000 0.854 157 G HN 0.577 nan 8.290 nan 0.000 0.508 158 I N 2.029 122.674 120.570 0.126 0.000 2.696 158 I HA 0.275 4.445 4.170 -0.000 0.000 0.284 158 I C 1.151 177.323 176.117 0.092 0.000 1.129 158 I CA -0.086 61.309 61.300 0.159 0.000 1.410 158 I CB 0.966 39.054 38.000 0.146 0.000 1.399 158 I HN 0.508 nan 8.210 nan 0.000 0.579 159 K N 3.502 123.947 120.400 0.075 0.000 2.533 159 K HA 0.155 4.475 4.320 -0.000 0.000 0.202 159 K C 0.255 176.869 176.600 0.024 0.000 1.096 159 K CA -0.233 56.081 56.287 0.045 0.000 1.056 159 K CB 0.654 33.175 32.500 0.035 0.000 0.890 159 K HN 0.567 nan 8.250 nan 0.000 0.552 160 D N 1.933 122.349 120.400 0.026 0.000 2.106 160 D HA -0.120 4.520 4.640 -0.000 0.000 0.194 160 D C 0.481 176.744 176.300 -0.062 0.000 0.988 160 D CA 1.453 55.444 54.000 -0.014 0.000 0.845 160 D CB 0.356 41.154 40.800 -0.003 0.000 0.990 160 D HN 0.053 nan 8.370 nan 0.000 0.448 161 R N -0.227 120.228 120.500 -0.074 0.000 2.686 161 R HA 0.209 4.549 4.340 -0.000 0.000 0.286 161 R C 1.065 177.380 176.300 0.026 0.000 0.969 161 R CA -0.482 55.533 56.100 -0.140 0.000 0.898 161 R CB 1.879 31.841 30.300 -0.563 0.000 1.183 161 R HN -0.000 nan 8.270 nan 0.000 0.456 162 I N 2.280 122.875 120.570 0.040 0.000 2.315 162 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 162 I C 0.283 176.490 176.117 0.151 0.000 1.125 162 I CA 1.985 63.336 61.300 0.085 0.000 1.392 162 I CB -0.109 37.929 38.000 0.063 0.000 1.065 162 I HN 0.658 nan 8.210 nan 0.000 0.424 163 N N 0.827 119.692 118.700 0.275 0.000 2.322 163 N HA 0.339 5.079 4.740 -0.000 0.000 0.194 163 N C 0.482 176.146 175.510 0.255 0.000 1.126 163 N CA 0.187 53.390 53.050 0.254 0.000 0.845 163 N CB 0.165 38.797 38.487 0.241 0.000 0.976 163 N HN 0.494 nan 8.380 nan 0.000 0.475 164 A N 1.298 124.334 122.820 0.359 0.000 2.313 164 A HA 0.527 4.847 4.320 -0.000 0.000 0.261 164 A C 0.075 177.756 177.584 0.162 0.000 1.090 164 A CA -0.320 51.904 52.037 0.312 0.000 0.807 164 A CB 0.129 19.304 19.000 0.292 0.000 1.055 164 A HN 0.325 nan 8.150 nan 0.000 0.492 165 I N -1.086 119.561 120.570 0.129 0.000 2.466 165 I HA 0.559 4.729 4.170 -0.000 0.000 0.289 165 I C -2.722 173.454 176.117 0.099 0.000 1.026 165 I CA -2.595 58.762 61.300 0.095 0.000 1.078 165 I CB 2.396 40.437 38.000 0.069 0.000 1.249 165 I HN 0.367 nan 8.210 nan 0.000 0.429 166 P HA 0.232 nan 4.420 nan 0.000 0.272 166 P C -0.676 176.699 177.300 0.126 0.000 1.230 166 P CA -0.135 63.047 63.100 0.137 0.000 0.788 166 P CB 1.789 33.469 31.700 -0.034 0.000 0.949 167 V N 0.795 120.835 119.914 0.210 0.000 2.914 167 V HA 0.264 4.384 4.120 -0.000 0.000 0.314 167 V C -0.004 176.201 176.094 0.185 0.000 1.084 167 V CA -0.832 61.550 62.300 0.137 0.000 0.963 167 V CB 1.895 33.762 31.823 0.072 0.000 1.025 167 V HN 0.479 nan 8.190 nan 0.000 0.432 168 D N 2.344 122.806 120.400 0.103 0.000 2.424 168 D HA 0.332 4.972 4.640 -0.000 0.000 0.244 168 D C 0.235 176.535 176.300 -0.001 0.000 1.134 168 D CA 0.172 54.199 54.000 0.045 0.000 0.881 168 D CB 1.616 42.498 40.800 0.136 0.000 1.191 168 D HN 0.771 nan 8.370 nan 0.000 0.445 169 A N 2.111 124.865 122.820 -0.111 0.000 2.376 169 A HA 0.316 4.636 4.320 -0.000 0.000 0.298 169 A C 0.440 178.043 177.584 0.031 0.000 1.271 169 A CA -0.712 51.283 52.037 -0.069 0.000 0.926 169 A CB -0.107 19.020 19.000 0.211 0.000 1.141 169 A HN 0.404 nan 8.150 nan 0.000 0.539 170 V N 1.030 120.872 119.914 -0.120 0.000 2.184 170 V HA 0.388 4.508 4.120 -0.000 0.000 0.262 170 V C 0.378 176.353 176.094 -0.198 0.000 1.209 170 V CA -0.142 62.150 62.300 -0.014 0.000 1.070 170 V CB -1.240 30.570 31.823 -0.021 0.000 1.244 170 V HN 0.691 nan 8.190 nan 0.000 0.477 171 F N 1.668 121.663 119.950 0.074 0.000 2.179 171 F HA 0.171 4.698 4.527 -0.000 0.000 0.292 171 F C 2.062 177.882 175.800 0.033 0.000 1.089 171 F CA 1.325 59.346 58.000 0.036 0.000 1.295 171 F CB 0.054 39.073 39.000 0.032 0.000 1.041 171 F HN 0.500 nan 8.300 nan 0.000 0.487 172 S N 1.251 117.095 115.700 0.239 0.000 2.525 172 S HA 0.042 4.512 4.470 -0.000 0.000 0.285 172 S C -1.713 172.947 174.600 0.101 0.000 1.283 172 S CA -1.112 57.183 58.200 0.159 0.000 1.072 172 S CB 0.700 63.987 63.200 0.146 0.000 0.867 172 S HN -0.125 nan 8.310 nan 0.000 0.492 173 P HA 0.045 nan 4.420 nan 0.000 0.230 173 P C -0.472 176.883 177.300 0.091 0.000 1.158 173 P CA 0.368 63.505 63.100 0.062 0.000 0.769 173 P CB 0.183 31.912 31.700 0.048 0.000 0.807 174 V N 0.699 120.679 119.914 0.110 0.000 2.461 174 V HA 0.135 4.255 4.120 -0.000 0.000 0.275 174 V C 1.604 177.781 176.094 0.139 0.000 1.047 174 V CA 0.215 62.600 62.300 0.143 0.000 0.955 174 V CB 1.212 33.120 31.823 0.141 0.000 0.988 174 V HN 0.035 nan 8.190 nan 0.000 0.471 175 R N 3.102 123.705 120.500 0.172 0.000 2.146 175 R HA 0.329 4.669 4.340 -0.000 0.000 0.206 175 R C 0.410 176.781 176.300 0.118 0.000 1.049 175 R CA 0.405 56.572 56.100 0.113 0.000 1.029 175 R CB 0.456 30.799 30.300 0.072 0.000 0.949 175 R HN 0.548 nan 8.270 nan 0.000 0.471 176 R N 0.026 120.667 120.500 0.235 0.000 2.561 176 R HA 0.224 4.564 4.340 -0.000 0.000 0.266 176 R C -1.417 175.095 176.300 0.353 0.000 1.091 176 R CA -0.484 55.755 56.100 0.232 0.000 0.927 176 R CB 2.585 32.968 30.300 0.138 0.000 1.240 176 R HN -0.071 nan 8.270 nan 0.000 0.449 177 V N -0.521 119.549 119.914 0.261 0.000 2.667 177 V HA 1.031 5.151 4.120 -0.000 0.000 0.308 177 V C -0.487 175.752 176.094 0.243 0.000 1.048 177 V CA -0.765 61.695 62.300 0.267 0.000 0.928 177 V CB 1.722 33.685 31.823 0.233 0.000 1.004 177 V HN 0.880 nan 8.190 nan 0.000 0.444 178 A N 4.370 127.340 122.820 0.249 0.000 2.491 178 A HA 0.861 5.181 4.320 -0.000 0.000 0.293 178 A C -1.151 176.551 177.584 0.197 0.000 1.047 178 A CA -0.490 51.638 52.037 0.152 0.000 0.735 178 A CB 1.395 20.500 19.000 0.174 0.000 1.281 178 A HN 1.939 nan 8.150 nan 0.000 0.398 179 F N 0.064 120.065 119.950 0.085 0.000 2.547 179 F HA 0.803 5.330 4.527 -0.000 0.000 0.316 179 F C -0.488 175.344 175.800 0.053 0.000 1.121 179 F CA -0.765 57.275 58.000 0.067 0.000 0.911 179 F CB 1.489 40.529 39.000 0.066 0.000 1.179 179 F HN 0.518 nan 8.300 nan 0.000 0.443 180 Q N 2.552 122.481 119.800 0.216 0.000 2.309 180 Q HA 0.719 5.059 4.340 -0.000 0.000 0.264 180 Q C -1.286 174.827 176.000 0.189 0.000 1.008 180 Q CA -1.357 54.523 55.803 0.128 0.000 0.853 180 Q CB 3.211 31.985 28.738 0.060 0.000 1.314 180 Q HN 0.674 nan 8.270 nan 0.000 0.448 181 V N 2.000 122.013 119.914 0.166 0.000 2.250 181 V HA 0.211 4.331 4.120 -0.000 0.000 0.268 181 V C -0.483 175.664 176.094 0.088 0.000 1.043 181 V CA -0.701 61.686 62.300 0.144 0.000 0.814 181 V CB 0.227 32.153 31.823 0.171 0.000 1.072 181 V HN 0.752 nan 8.190 nan 0.000 0.451 182 E N 1.346 121.585 120.200 0.066 0.000 2.191 182 E HA 0.571 4.921 4.350 -0.000 0.000 0.274 182 E C -1.175 175.448 176.600 0.038 0.000 0.948 182 E CA -1.040 55.387 56.400 0.045 0.000 0.802 182 E CB 1.595 31.314 29.700 0.032 0.000 1.137 182 E HN 0.392 nan 8.360 nan 0.000 0.397 183 D N 1.328 121.747 120.400 0.032 0.000 2.390 183 D HA 0.095 4.735 4.640 -0.000 0.000 0.236 183 D C -0.217 176.093 176.300 0.018 0.000 1.189 183 D CA 0.586 54.602 54.000 0.026 0.000 0.887 183 D CB 1.039 41.852 40.800 0.021 0.000 1.198 183 D HN 0.488 nan 8.370 nan 0.000 0.444 184 T N -0.148 114.415 114.554 0.014 0.000 2.903 184 T HA 0.547 4.897 4.350 -0.000 0.000 0.299 184 T C -0.928 173.774 174.700 0.004 0.000 1.093 184 T CA -0.921 61.184 62.100 0.008 0.000 1.002 184 T CB 0.997 69.869 68.868 0.007 0.000 1.127 184 T HN 0.235 nan 8.240 nan 0.000 0.488 185 R N 2.430 122.930 120.500 0.001 0.000 2.295 185 R HA 0.622 4.962 4.340 -0.000 0.000 0.324 185 R C -1.148 175.150 176.300 -0.003 0.000 0.968 185 R CA -0.718 55.382 56.100 -0.001 0.000 0.837 185 R CB 1.431 31.731 30.300 -0.000 0.000 1.133 185 R HN 0.556 nan 8.270 nan 0.000 0.450 186 L N 3.330 124.550 121.223 -0.005 0.000 2.372 186 L HA 0.368 4.708 4.340 -0.000 0.000 0.274 186 L C 1.043 177.909 176.870 -0.007 0.000 0.988 186 L CA 0.129 54.964 54.840 -0.007 0.000 0.833 186 L CB 1.606 43.659 42.059 -0.011 0.000 1.236 186 L HN 0.861 nan 8.230 nan 0.000 0.410 187 G N 2.929 111.725 108.800 -0.006 0.000 3.087 187 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.316 187 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.316 187 G C 0.811 175.708 174.900 -0.006 0.000 0.941 187 G CA 1.483 46.579 45.100 -0.006 0.000 0.798 187 G HN 0.716 nan 8.290 nan 0.000 1.045 188 Q N 0.506 120.302 119.800 -0.007 0.000 1.965 188 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 188 Q C 1.708 177.704 176.000 -0.007 0.000 0.981 188 Q CA 1.625 57.424 55.803 -0.007 0.000 0.834 188 Q CB -0.053 28.679 28.738 -0.009 0.000 0.900 188 Q HN 0.730 nan 8.270 nan 0.000 0.426 189 R N 0.295 120.789 120.500 -0.010 0.000 2.254 189 R HA 0.206 4.546 4.340 -0.000 0.000 0.318 189 R C 0.347 176.643 176.300 -0.008 0.000 1.031 189 R CA 0.204 56.298 56.100 -0.010 0.000 0.905 189 R CB 1.109 31.400 30.300 -0.015 0.000 1.050 189 R HN 0.006 nan 8.270 nan 0.000 0.456 190 T N -0.469 114.082 114.554 -0.004 0.000 2.939 190 T HA -0.122 4.228 4.350 -0.000 0.000 0.254 190 T C 0.477 175.177 174.700 0.001 0.000 1.041 190 T CA 0.527 62.627 62.100 -0.001 0.000 1.142 190 T CB -0.315 68.555 68.868 0.002 0.000 0.874 190 T HN 0.810 nan 8.240 nan 0.000 0.452 191 D N 2.503 122.904 120.400 0.002 0.000 2.479 191 D HA 0.147 4.787 4.640 -0.000 0.000 0.257 191 D C -0.377 175.924 176.300 0.001 0.000 1.230 191 D CA 0.321 54.324 54.000 0.006 0.000 0.912 191 D CB 0.403 41.207 40.800 0.007 0.000 1.130 191 D HN 0.311 nan 8.370 nan 0.000 0.515 192 L N 1.865 123.094 121.223 0.009 0.000 2.545 192 L HA 0.232 4.572 4.340 -0.000 0.000 0.258 192 L C -1.035 175.850 176.870 0.025 0.000 0.942 192 L CA -0.915 53.929 54.840 0.007 0.000 0.855 192 L CB 2.438 44.496 42.059 -0.000 0.000 1.374 192 L HN 0.187 nan 8.230 nan 0.000 0.411 193 D N 2.239 122.659 120.400 0.034 0.000 2.175 193 D HA 0.416 5.056 4.640 -0.000 0.000 0.248 193 D C -0.721 175.609 176.300 0.051 0.000 1.047 193 D CA -0.213 53.822 54.000 0.059 0.000 0.883 193 D CB 1.602 42.460 40.800 0.096 0.000 1.180 193 D HN 0.176 nan 8.370 nan 0.000 0.438 194 K N 2.737 123.171 120.400 0.056 0.000 2.579 194 K HA 0.386 4.705 4.320 -0.000 0.000 0.250 194 K C -1.751 174.887 176.600 0.063 0.000 0.952 194 K CA -0.822 55.492 56.287 0.046 0.000 0.857 194 K CB 0.954 33.472 32.500 0.030 0.000 1.123 194 K HN 0.278 nan 8.250 nan 0.000 0.433 195 L N 3.888 125.148 121.223 0.062 0.000 2.272 195 L HA 0.426 4.766 4.340 -0.000 0.000 0.289 195 L C -0.851 176.055 176.870 0.060 0.000 1.032 195 L CA 0.276 55.165 54.840 0.081 0.000 0.810 195 L CB 1.646 43.746 42.059 0.069 0.000 1.205 195 L HN 0.646 nan 8.230 nan 0.000 0.422 196 T N 6.438 121.042 114.554 0.083 0.000 2.934 196 T HA 0.432 4.782 4.350 -0.000 0.000 0.328 196 T C -1.031 173.735 174.700 0.110 0.000 1.068 196 T CA -0.514 61.615 62.100 0.048 0.000 1.018 196 T CB 0.140 69.005 68.868 -0.005 0.000 1.009 196 T HN 0.675 nan 8.240 nan 0.000 0.471 197 L N 5.133 126.447 121.223 0.152 0.000 2.295 197 L HA 0.741 5.081 4.340 -0.000 0.000 0.285 197 L C -0.296 176.663 176.870 0.148 0.000 1.035 197 L CA -0.757 54.219 54.840 0.226 0.000 0.806 197 L CB 0.833 43.056 42.059 0.274 0.000 1.214 197 L HN 0.576 nan 8.230 nan 0.000 0.426 198 R N 6.036 126.582 120.500 0.077 0.000 2.294 198 R HA 0.612 4.952 4.340 -0.000 0.000 0.319 198 R C -1.051 175.264 176.300 0.025 0.000 0.984 198 R CA -0.380 55.653 56.100 -0.112 0.000 0.861 198 R CB 1.448 31.706 30.300 -0.070 0.000 1.104 198 R HN 0.643 nan 8.270 nan 0.000 0.451 199 I N 2.279 122.811 120.570 -0.063 0.000 2.433 199 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 199 I C -0.437 175.710 176.117 0.051 0.000 1.001 199 I CA -0.712 60.673 61.300 0.141 0.000 1.119 199 I CB 1.675 39.865 38.000 0.317 0.000 1.289 199 I HN 0.354 nan 8.210 nan 0.000 0.438 200 W N 4.216 125.638 121.300 0.204 0.000 2.551 200 W HA 0.546 5.206 4.660 -0.000 0.000 0.330 200 W C -0.497 176.099 176.519 0.128 0.000 1.063 200 W CA -0.289 57.167 57.345 0.185 0.000 1.222 200 W CB 2.408 31.951 29.460 0.139 0.000 1.349 200 W HN 0.338 nan 8.180 nan 0.000 0.536 201 T N 1.785 116.558 114.554 0.366 0.000 2.933 201 T HA 0.023 4.373 4.350 -0.000 0.000 0.305 201 T C 0.728 175.535 174.700 0.179 0.000 1.092 201 T CA -0.532 61.702 62.100 0.223 0.000 1.008 201 T CB 1.818 70.784 68.868 0.164 0.000 1.102 201 T HN 0.392 nan 8.240 nan 0.000 0.469 202 D N 0.749 121.219 120.400 0.116 0.000 2.311 202 D HA 0.062 4.702 4.640 -0.000 0.000 0.212 202 D C 1.571 177.908 176.300 0.063 0.000 0.972 202 D CA 1.471 55.514 54.000 0.073 0.000 0.887 202 D CB -0.176 40.644 40.800 0.033 0.000 0.915 202 D HN 0.967 nan 8.370 nan 0.000 0.497 203 G N -0.545 108.298 108.800 0.071 0.000 2.391 203 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.204 203 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.204 203 G C 1.148 176.068 174.900 0.033 0.000 1.012 203 G CA 0.808 45.941 45.100 0.056 0.000 0.651 203 G HN 0.486 nan 8.290 nan 0.000 0.494 204 S N 0.134 115.843 115.700 0.014 0.000 2.389 204 S HA -0.037 4.433 4.470 -0.000 0.000 0.229 204 S C 1.691 176.294 174.600 0.005 0.000 1.048 204 S CA 3.639 61.833 58.200 -0.010 0.000 1.117 204 S CB -0.709 62.471 63.200 -0.033 0.000 1.020 204 S HN 2.025 nan 8.310 nan 0.000 0.430 205 V N -2.089 117.839 119.914 0.024 0.000 3.284 205 V HA 0.784 4.904 4.120 -0.000 0.000 0.309 205 V C 0.210 176.337 176.094 0.054 0.000 1.190 205 V CA -0.339 61.981 62.300 0.033 0.000 1.038 205 V CB 1.100 32.943 31.823 0.033 0.000 1.198 205 V HN 0.334 nan 8.190 nan 0.000 0.465 206 T N -0.120 114.470 114.554 0.059 0.000 2.940 206 T HA 0.565 4.915 4.350 -0.000 0.000 0.288 206 T C -2.076 172.691 174.700 0.111 0.000 1.033 206 T CA -1.503 60.646 62.100 0.082 0.000 1.033 206 T CB 1.727 70.640 68.868 0.074 0.000 1.079 206 T HN 0.682 nan 8.240 nan 0.000 0.496 207 P HA -0.119 nan 4.420 nan 0.000 0.214 207 P C 1.704 179.149 177.300 0.241 0.000 1.163 207 P CA 0.587 63.854 63.100 0.279 0.000 0.889 207 P CB 0.097 31.992 31.700 0.325 0.000 0.790 208 L N 0.100 121.478 121.223 0.258 0.000 1.971 208 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 208 L C 2.149 178.989 176.870 -0.050 0.000 1.072 208 L CA 2.233 57.098 54.840 0.041 0.000 0.758 208 L CB -1.645 40.494 42.059 0.133 0.000 0.889 208 L HN 0.005 nan 8.230 nan 0.000 0.433 209 E N -0.657 119.549 120.200 0.010 0.000 2.086 209 E HA -0.257 4.093 4.350 -0.000 0.000 0.200 209 E C 2.166 178.756 176.600 -0.016 0.000 1.012 209 E CA 1.942 58.340 56.400 -0.004 0.000 0.812 209 E CB -0.213 29.498 29.700 0.019 0.000 0.743 209 E HN 0.609 nan 8.360 nan 0.000 0.453 210 A N 0.564 123.388 122.820 0.007 0.000 1.851 210 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 210 A C 2.172 179.735 177.584 -0.035 0.000 1.195 210 A CA 1.612 53.656 52.037 0.011 0.000 0.622 210 A CB -0.940 18.094 19.000 0.057 0.000 0.831 210 A HN 0.290 nan 8.150 nan 0.000 0.444 211 L N 0.744 121.904 121.223 -0.105 0.000 2.021 211 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 211 L C 2.015 178.793 176.870 -0.152 0.000 1.074 211 L CA 2.640 57.365 54.840 -0.192 0.000 0.760 211 L CB -1.040 40.729 42.059 -0.484 0.000 0.889 211 L HN 0.577 nan 8.230 nan 0.000 0.433 212 N N -1.498 117.112 118.700 -0.150 0.000 2.069 212 N HA -0.262 4.478 4.740 -0.000 0.000 0.191 212 N C 1.803 177.270 175.510 -0.071 0.000 1.031 212 N CA 1.408 54.384 53.050 -0.123 0.000 0.852 212 N CB -0.210 38.212 38.487 -0.107 0.000 1.018 212 N HN 0.469 nan 8.380 nan 0.000 0.423 213 Q N 0.587 120.361 119.800 -0.044 0.000 2.096 213 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 213 Q C 2.244 178.240 176.000 -0.007 0.000 0.982 213 Q CA 1.717 57.512 55.803 -0.014 0.000 0.850 213 Q CB -0.171 28.569 28.738 0.003 0.000 0.901 213 Q HN 0.423 nan 8.270 nan 0.000 0.422 214 A N 0.297 123.105 122.820 -0.020 0.000 1.859 214 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 214 A C 2.312 179.883 177.584 -0.022 0.000 1.198 214 A CA 2.163 54.189 52.037 -0.018 0.000 0.629 214 A CB -1.425 17.559 19.000 -0.027 0.000 0.830 214 A HN 0.400 nan 8.150 nan 0.000 0.446 215 V N -2.140 117.747 119.914 -0.044 0.000 2.469 215 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 215 V C 2.022 178.108 176.094 -0.014 0.000 1.064 215 V CA 2.651 64.925 62.300 -0.043 0.000 1.066 215 V CB -0.864 30.911 31.823 -0.079 0.000 0.667 215 V HN 0.641 nan 8.190 nan 0.000 0.461 216 E N 0.015 120.211 120.200 -0.006 0.000 2.158 216 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 216 E C 2.076 178.725 176.600 0.081 0.000 0.982 216 E CA 1.228 57.641 56.400 0.022 0.000 0.823 216 E CB -0.096 29.610 29.700 0.011 0.000 0.766 216 E HN 0.696 nan 8.360 nan 0.000 0.468 217 I N 0.929 121.554 120.570 0.091 0.000 2.361 217 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 217 I C 2.279 178.543 176.117 0.246 0.000 1.133 217 I CA 0.513 61.925 61.300 0.188 0.000 1.413 217 I CB -0.125 37.934 38.000 0.098 0.000 1.073 217 I HN 0.190 nan 8.210 nan 0.000 0.424 218 L N 0.486 121.765 121.223 0.093 0.000 2.005 218 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 218 L C 2.592 179.561 176.870 0.164 0.000 1.072 218 L CA 1.778 56.667 54.840 0.082 0.000 0.744 218 L CB -0.726 41.341 42.059 0.012 0.000 0.895 218 L HN 0.104 nan 8.230 nan 0.000 0.433 219 R N -0.343 120.220 120.500 0.105 0.000 2.097 219 R HA -0.268 4.072 4.340 -0.000 0.000 0.236 219 R C 2.333 178.705 176.300 0.119 0.000 1.135 219 R CA 2.207 58.356 56.100 0.080 0.000 0.934 219 R CB -0.416 29.901 30.300 0.028 0.000 0.846 219 R HN 0.528 nan 8.270 nan 0.000 0.431 220 E N -0.988 119.294 120.200 0.137 0.000 2.147 220 E HA -0.249 4.101 4.350 -0.000 0.000 0.199 220 E C 1.788 178.490 176.600 0.171 0.000 1.005 220 E CA 1.931 58.382 56.400 0.085 0.000 0.810 220 E CB -0.027 29.756 29.700 0.137 0.000 0.736 220 E HN 0.486 nan 8.360 nan 0.000 0.460 221 H N -0.735 118.534 119.070 0.333 0.000 2.462 221 H HA 0.032 4.588 4.556 -0.000 0.000 0.292 221 H C 1.706 177.359 175.328 0.541 0.000 1.049 221 H CA 1.000 57.360 56.048 0.520 0.000 1.334 221 H CB 0.112 30.035 29.762 0.267 0.000 1.404 221 H HN 0.156 nan 8.280 nan 0.000 0.544 222 L N 0.143 121.642 121.223 0.459 0.000 2.376 222 L HA -0.084 4.256 4.340 -0.000 0.000 0.219 222 L C 2.235 179.330 176.870 0.374 0.000 1.133 222 L CA 1.439 56.499 54.840 0.366 0.000 0.816 222 L CB -0.465 41.638 42.059 0.073 0.000 0.933 222 L HN 0.450 nan 8.230 nan 0.000 0.449 223 T N -4.455 110.224 114.554 0.209 0.000 3.014 223 T HA -0.139 4.211 4.350 -0.000 0.000 0.263 223 T C 1.509 176.245 174.700 0.060 0.000 1.078 223 T CA 0.414 62.543 62.100 0.048 0.000 1.135 223 T CB -0.465 68.308 68.868 -0.157 0.000 0.895 223 T HN 0.210 nan 8.240 nan 0.000 0.480 224 Y N 0.734 121.115 120.300 0.135 0.000 2.751 224 Y HA 0.227 4.777 4.550 -0.000 0.000 0.310 224 Y C 0.743 176.596 175.900 -0.078 0.000 1.176 224 Y CA -0.255 57.826 58.100 -0.031 0.000 1.360 224 Y CB -0.919 37.442 38.460 -0.164 0.000 0.999 224 Y HN 0.270 nan 8.280 nan 0.000 0.532 225 F N -1.546 118.460 119.950 0.093 0.000 2.645 225 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 225 F C 2.011 177.827 175.800 0.028 0.000 1.115 225 F CA -0.066 57.970 58.000 0.061 0.000 1.355 225 F CB -0.469 38.560 39.000 0.048 0.000 1.026 225 F HN 0.018 nan 8.300 nan 0.000 0.536 226 S N -0.322 115.473 115.700 0.158 0.000 2.325 226 S HA -0.034 4.436 4.470 -0.000 0.000 0.214 226 S C 0.734 175.369 174.600 0.058 0.000 1.031 226 S CA 0.423 58.673 58.200 0.084 0.000 0.972 226 S CB -0.556 62.662 63.200 0.031 0.000 0.908 226 S HN 0.281 nan 8.310 nan 0.000 0.453 227 N N 3.821 122.545 118.700 0.040 0.000 2.437 227 N HA 0.409 5.149 4.740 -0.000 0.000 0.243 227 N C -2.788 172.738 175.510 0.026 0.000 1.041 227 N CA -0.901 52.165 53.050 0.027 0.000 0.940 227 N CB 0.821 39.318 38.487 0.015 0.000 1.133 227 N HN 0.315 nan 8.380 nan 0.000 0.506 228 P HA 0.179 nan 4.420 nan 0.000 0.272 228 P C -0.307 177.001 177.300 0.015 0.000 1.254 228 P CA -0.020 63.096 63.100 0.026 0.000 0.795 228 P CB 0.741 32.459 31.700 0.029 0.000 1.022 229 Q N 0.000 119.807 119.800 0.011 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 229 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481