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 1bfr_1_L DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIREEG 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 0.000 176.092 176.300 -0.347 0.000 1.140 1 M CA 0.000 55.039 55.300 -0.435 0.000 0.988 1 M CB 0.000 32.261 32.600 -0.565 0.000 1.302 2 K N 2.337 122.626 120.400 -0.185 0.000 2.316 2 K HA 0.486 4.806 4.320 -0.000 0.000 0.289 2 K C 0.019 176.556 176.600 -0.106 0.000 1.070 2 K CA 0.263 56.474 56.287 -0.127 0.000 0.928 2 K CB 1.000 33.456 32.500 -0.073 0.000 1.039 2 K HN 0.832 nan 8.250 nan 0.000 0.480 3 G N 2.186 110.931 108.800 -0.092 0.000 2.528 3 G HA2 0.055 4.015 3.960 -0.000 0.000 0.289 3 G HA3 0.055 4.015 3.960 -0.000 0.000 0.289 3 G C -0.691 174.208 174.900 -0.001 0.000 1.192 3 G CA -0.523 44.552 45.100 -0.042 0.000 0.921 3 G HN 0.627 nan 8.290 nan 0.000 0.512 4 D N -0.915 119.505 120.400 0.033 0.000 2.383 4 D HA 0.217 4.857 4.640 -0.000 0.000 0.252 4 D C 1.700 178.047 176.300 0.079 0.000 1.166 4 D CA 0.087 54.128 54.000 0.068 0.000 0.879 4 D CB 0.795 41.660 40.800 0.109 0.000 1.164 4 D HN 0.164 nan 8.370 nan 0.000 0.462 5 T N 3.258 117.844 114.554 0.052 0.000 2.699 5 T HA -0.216 4.133 4.350 -0.000 0.000 0.268 5 T C 1.665 176.368 174.700 0.006 0.000 1.036 5 T CA 1.146 63.259 62.100 0.020 0.000 1.147 5 T CB -0.070 68.798 68.868 0.000 0.000 0.862 5 T HN 0.428 nan 8.240 nan 0.000 0.446 6 K N 0.327 120.748 120.400 0.035 0.000 2.116 6 K HA 0.006 4.325 4.320 -0.000 0.000 0.203 6 K C 2.268 178.897 176.600 0.048 0.000 1.052 6 K CA 0.508 56.738 56.287 -0.095 0.000 0.952 6 K CB -0.139 32.220 32.500 -0.234 0.000 0.729 6 K HN 0.136 nan 8.250 nan 0.000 0.446 7 V N 1.993 122.103 119.914 0.326 0.000 2.252 7 V HA -0.309 3.810 4.120 -0.000 0.000 0.249 7 V C 2.202 178.407 176.094 0.184 0.000 1.056 7 V CA 1.865 64.366 62.300 0.335 0.000 1.022 7 V CB -0.375 31.603 31.823 0.258 0.000 0.641 7 V HN 0.323 nan 8.190 nan 0.000 0.445 8 I N 0.466 121.096 120.570 0.100 0.000 2.264 8 I HA -0.304 3.865 4.170 -0.000 0.000 0.248 8 I C 2.189 178.308 176.117 0.003 0.000 1.111 8 I CA 2.142 63.472 61.300 0.051 0.000 1.382 8 I CB -0.702 37.313 38.000 0.025 0.000 1.060 8 I HN 0.474 nan 8.210 nan 0.000 0.418 9 N N -0.169 118.495 118.700 -0.060 0.000 2.142 9 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 9 N C 1.920 177.337 175.510 -0.155 0.000 1.023 9 N CA 1.013 53.973 53.050 -0.149 0.000 0.852 9 N CB -0.226 38.109 38.487 -0.254 0.000 0.998 9 N HN 0.202 nan 8.380 nan 0.000 0.424 10 Y N 1.232 121.479 120.300 -0.088 0.000 2.114 10 Y HA -0.166 4.384 4.550 -0.000 0.000 0.282 10 Y C 2.137 177.967 175.900 -0.116 0.000 1.165 10 Y CA 0.840 58.887 58.100 -0.088 0.000 1.148 10 Y CB -0.555 37.878 38.460 -0.045 0.000 0.972 10 Y HN 0.041 nan 8.280 nan 0.000 0.504 11 L N 0.274 121.548 121.223 0.086 0.000 2.012 11 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 11 L C 2.101 178.864 176.870 -0.180 0.000 1.073 11 L CA 1.638 56.442 54.840 -0.059 0.000 0.748 11 L CB -1.328 40.783 42.059 0.086 0.000 0.891 11 L HN 0.277 nan 8.230 nan 0.000 0.431 12 N N -0.418 118.229 118.700 -0.088 0.000 2.166 12 N HA -0.222 4.518 4.740 -0.000 0.000 0.186 12 N C 1.897 177.337 175.510 -0.117 0.000 1.019 12 N CA 1.097 54.090 53.050 -0.095 0.000 0.856 12 N CB -0.080 38.370 38.487 -0.062 0.000 0.993 12 N HN 0.402 nan 8.380 nan 0.000 0.426 13 K N 0.601 120.937 120.400 -0.106 0.000 2.026 13 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 13 K C 1.819 178.356 176.600 -0.105 0.000 1.048 13 K CA 0.872 57.109 56.287 -0.083 0.000 0.929 13 K CB -0.039 32.429 32.500 -0.053 0.000 0.713 13 K HN -0.064 nan 8.250 nan 0.000 0.439 14 L N 1.430 122.548 121.223 -0.176 0.000 2.012 14 L HA -0.187 4.152 4.340 -0.000 0.000 0.210 14 L C 2.422 179.069 176.870 -0.372 0.000 1.073 14 L CA 1.276 55.937 54.840 -0.297 0.000 0.748 14 L CB -1.209 40.542 42.059 -0.513 0.000 0.891 14 L HN 0.314 nan 8.230 nan 0.000 0.431 15 L N -0.081 120.859 121.223 -0.471 0.000 2.043 15 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 15 L C 2.345 179.189 176.870 -0.043 0.000 1.075 15 L CA 2.208 56.942 54.840 -0.176 0.000 0.752 15 L CB -1.373 40.636 42.059 -0.083 0.000 0.891 15 L HN 0.263 nan 8.230 nan 0.000 0.432 16 G N -0.713 108.050 108.800 -0.062 0.000 2.469 16 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.219 16 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.219 16 G C 1.386 176.284 174.900 -0.004 0.000 1.150 16 G CA 1.140 46.224 45.100 -0.027 0.000 0.763 16 G HN 0.644 nan 8.290 nan 0.000 0.561 17 N N 0.377 119.073 118.700 -0.006 0.000 2.104 17 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 17 N C 2.063 177.618 175.510 0.075 0.000 1.024 17 N CA 1.127 54.196 53.050 0.031 0.000 0.853 17 N CB -0.084 38.426 38.487 0.039 0.000 1.008 17 N HN 0.243 nan 8.380 nan 0.000 0.424 18 E N 1.325 121.591 120.200 0.109 0.000 2.077 18 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 18 E C 2.222 178.892 176.600 0.117 0.000 0.989 18 E CA 0.693 57.195 56.400 0.169 0.000 0.800 18 E CB -0.390 29.456 29.700 0.244 0.000 0.746 18 E HN 0.470 nan 8.360 nan 0.000 0.452 19 L N 0.937 122.205 121.223 0.076 0.000 2.081 19 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 19 L C 2.762 179.653 176.870 0.034 0.000 1.080 19 L CA 1.407 56.274 54.840 0.045 0.000 0.754 19 L CB -0.944 41.130 42.059 0.024 0.000 0.893 19 L HN 0.093 nan 8.230 nan 0.000 0.433 20 V N -1.202 118.730 119.914 0.030 0.000 2.407 20 V HA -0.085 4.035 4.120 -0.000 0.000 0.245 20 V C 2.609 178.711 176.094 0.013 0.000 1.041 20 V CA 1.470 63.776 62.300 0.010 0.000 1.040 20 V CB -0.429 31.390 31.823 -0.007 0.000 0.671 20 V HN 0.276 nan 8.190 nan 0.000 0.455 21 A N 0.870 123.724 122.820 0.057 0.000 1.883 21 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 21 A C 2.194 179.913 177.584 0.224 0.000 1.186 21 A CA 2.413 54.517 52.037 0.112 0.000 0.624 21 A CB -0.816 18.332 19.000 0.248 0.000 0.822 21 A HN 0.645 nan 8.150 nan 0.000 0.444 22 I N -0.020 120.654 120.570 0.173 0.000 2.091 22 I HA -0.350 3.820 4.170 -0.000 0.000 0.239 22 I C 2.233 178.425 176.117 0.125 0.000 1.061 22 I CA 1.854 63.235 61.300 0.134 0.000 1.317 22 I CB -0.592 37.440 38.000 0.053 0.000 1.031 22 I HN 0.326 nan 8.210 nan 0.000 0.401 23 N N 0.266 119.000 118.700 0.058 0.000 2.142 23 N HA -0.205 4.534 4.740 -0.000 0.000 0.186 23 N C 1.772 177.294 175.510 0.020 0.000 1.023 23 N CA 1.036 54.109 53.050 0.039 0.000 0.852 23 N CB -0.355 38.131 38.487 -0.002 0.000 0.998 23 N HN 0.415 nan 8.380 nan 0.000 0.424 24 Q N -0.754 119.008 119.800 -0.063 0.000 2.046 24 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 24 Q C 1.423 177.245 176.000 -0.297 0.000 0.975 24 Q CA 1.224 56.874 55.803 -0.255 0.000 0.836 24 Q CB -0.083 28.461 28.738 -0.324 0.000 0.896 24 Q HN 0.377 nan 8.270 nan 0.000 0.428 25 Y N -0.717 119.510 120.300 -0.122 0.000 2.181 25 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 25 Y C 1.938 177.836 175.900 -0.003 0.000 1.146 25 Y CA 1.367 59.442 58.100 -0.042 0.000 1.164 25 Y CB -0.518 37.944 38.460 0.003 0.000 0.982 25 Y HN 0.199 nan 8.280 nan 0.000 0.515 26 F N -0.466 119.531 119.950 0.078 0.000 2.075 26 F HA -0.251 4.275 4.527 -0.000 0.000 0.297 26 F C 2.288 178.097 175.800 0.014 0.000 1.113 26 F CA 1.259 59.282 58.000 0.038 0.000 1.218 26 F CB -0.612 38.391 39.000 0.005 0.000 0.984 26 F HN 0.043 nan 8.300 nan 0.000 0.472 27 L N 0.026 121.337 121.223 0.147 0.000 2.012 27 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 27 L C 2.438 179.266 176.870 -0.071 0.000 1.073 27 L CA 1.970 56.822 54.840 0.020 0.000 0.748 27 L CB -1.230 40.829 42.059 0.001 0.000 0.891 27 L HN 0.133 nan 8.230 nan 0.000 0.431 28 H N -0.204 118.764 119.070 -0.171 0.000 2.319 28 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 28 H C 2.216 177.282 175.328 -0.437 0.000 1.092 28 H CA 1.304 57.117 56.048 -0.392 0.000 1.302 28 H CB -0.936 28.696 29.762 -0.217 0.000 1.373 28 H HN 0.491 nan 8.280 nan 0.000 0.497 29 A N 1.583 124.392 122.820 -0.018 0.000 1.873 29 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 29 A C 2.450 179.956 177.584 -0.131 0.000 1.193 29 A CA 1.849 53.889 52.037 0.005 0.000 0.629 29 A CB -0.218 18.710 19.000 -0.121 0.000 0.826 29 A HN 0.210 nan 8.150 nan 0.000 0.447 30 R N -0.796 119.549 120.500 -0.258 0.000 2.115 30 R HA 0.019 4.359 4.340 -0.000 0.000 0.230 30 R C 2.121 178.254 176.300 -0.277 0.000 1.111 30 R CA 1.377 57.338 56.100 -0.233 0.000 0.976 30 R CB -0.913 29.273 30.300 -0.191 0.000 0.870 30 R HN 0.675 nan 8.270 nan 0.000 0.445 31 M N -0.293 119.058 119.600 -0.416 0.000 2.067 31 M HA -0.136 4.344 4.480 -0.000 0.000 0.260 31 M C 1.855 177.660 176.300 -0.825 0.000 1.069 31 M CA 1.701 56.553 55.300 -0.746 0.000 1.117 31 M CB -0.424 31.645 32.600 -0.885 0.000 1.334 31 M HN -0.059 nan 8.290 nan 0.000 0.407 32 F N 0.629 120.350 119.950 -0.382 0.000 2.161 32 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 32 F C 2.461 178.221 175.800 -0.067 0.000 1.089 32 F CA 1.420 59.355 58.000 -0.108 0.000 1.282 32 F CB -1.064 37.960 39.000 0.040 0.000 1.010 32 F HN 0.111 nan 8.300 nan 0.000 0.485 33 K N 0.443 120.878 120.400 0.058 0.000 2.009 33 K HA -0.261 4.059 4.320 -0.000 0.000 0.210 33 K C 2.054 178.650 176.600 -0.006 0.000 1.049 33 K CA 1.748 58.041 56.287 0.010 0.000 0.929 33 K CB -0.351 32.113 32.500 -0.059 0.000 0.714 33 K HN 0.115 nan 8.250 nan 0.000 0.440 34 N N -0.171 118.470 118.700 -0.098 0.000 2.205 34 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 34 N C 0.930 176.483 175.510 0.073 0.000 1.015 34 N CA 1.276 54.284 53.050 -0.071 0.000 0.862 34 N CB -0.102 38.275 38.487 -0.184 0.000 0.986 34 N HN 0.317 nan 8.380 nan 0.000 0.429 35 W N 0.062 121.403 121.300 0.070 0.000 3.077 35 W HA 0.355 5.015 4.660 -0.000 0.000 0.245 35 W C 1.555 178.111 176.519 0.061 0.000 1.316 35 W CA 0.849 58.239 57.345 0.075 0.000 1.537 35 W CB -1.080 28.451 29.460 0.119 0.000 1.131 35 W HN 0.308 nan 8.180 nan 0.000 0.695 36 G N -0.215 108.720 108.800 0.225 0.000 2.176 36 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 36 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 36 G C 0.067 175.042 174.900 0.125 0.000 0.979 36 G CA -0.171 45.013 45.100 0.140 0.000 0.641 36 G HN 0.032 nan 8.290 nan 0.000 0.530 37 L N 1.759 123.092 121.223 0.183 0.000 2.480 37 L HA 0.369 4.708 4.340 -0.000 0.000 0.243 37 L C 1.831 178.740 176.870 0.066 0.000 1.315 37 L CA 0.340 55.249 54.840 0.116 0.000 1.231 37 L CB -0.026 42.141 42.059 0.180 0.000 1.444 37 L HN 0.270 nan 8.230 nan 0.000 0.409 38 K N 0.352 120.773 120.400 0.035 0.000 2.044 38 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 38 K C 1.934 178.538 176.600 0.006 0.000 1.049 38 K CA 1.441 57.738 56.287 0.017 0.000 0.927 38 K CB 0.046 32.547 32.500 0.001 0.000 0.713 38 K HN 0.342 nan 8.250 nan 0.000 0.443 39 R N 0.845 121.337 120.500 -0.013 0.000 2.096 39 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 39 R C 2.097 178.405 176.300 0.013 0.000 1.127 39 R CA 1.081 57.177 56.100 -0.007 0.000 0.968 39 R CB -0.086 30.200 30.300 -0.023 0.000 0.861 39 R HN 0.047 nan 8.270 nan 0.000 0.440 40 L N 1.340 122.546 121.223 -0.028 0.000 2.109 40 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 40 L C 2.033 178.974 176.870 0.117 0.000 1.086 40 L CA 1.771 56.575 54.840 -0.060 0.000 0.760 40 L CB -1.165 40.567 42.059 -0.544 0.000 0.910 40 L HN 0.294 nan 8.230 nan 0.000 0.437 41 N N -0.321 118.469 118.700 0.150 0.000 2.069 41 N HA -0.217 4.523 4.740 -0.000 0.000 0.191 41 N C 1.435 176.987 175.510 0.070 0.000 1.031 41 N CA 1.831 54.966 53.050 0.142 0.000 0.852 41 N CB -0.002 38.518 38.487 0.055 0.000 1.018 41 N HN 0.274 nan 8.380 nan 0.000 0.423 42 D N -0.372 120.056 120.400 0.045 0.000 2.097 42 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 42 D C 2.111 178.503 176.300 0.153 0.000 0.989 42 D CA 1.044 55.100 54.000 0.093 0.000 0.827 42 D CB -0.601 40.252 40.800 0.088 0.000 0.966 42 D HN 0.170 nan 8.370 nan 0.000 0.456 43 V N 1.578 121.482 119.914 -0.017 0.000 2.343 43 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 43 V C 2.367 178.300 176.094 -0.268 0.000 1.051 43 V CA 1.524 63.663 62.300 -0.269 0.000 1.036 43 V CB -0.389 31.009 31.823 -0.709 0.000 0.654 43 V HN 0.168 nan 8.190 nan 0.000 0.451 44 E N -0.638 119.519 120.200 -0.072 0.000 2.106 44 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 44 E C 2.095 178.644 176.600 -0.085 0.000 0.984 44 E CA 1.423 57.828 56.400 0.009 0.000 0.806 44 E CB -0.315 29.592 29.700 0.346 0.000 0.750 44 E HN 0.755 nan 8.360 nan 0.000 0.458 45 Y N 1.663 121.842 120.300 -0.202 0.000 2.114 45 Y HA -0.294 4.256 4.550 -0.000 0.000 0.282 45 Y C 2.164 177.837 175.900 -0.378 0.000 1.165 45 Y CA 2.240 60.151 58.100 -0.316 0.000 1.148 45 Y CB -0.450 37.789 38.460 -0.368 0.000 0.972 45 Y HN 0.150 nan 8.280 nan 0.000 0.504 46 H N -0.213 118.757 119.070 -0.168 0.000 2.352 46 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 46 H C 2.125 177.206 175.328 -0.412 0.000 1.097 46 H CA 2.004 57.886 56.048 -0.276 0.000 1.311 46 H CB -0.181 29.465 29.762 -0.193 0.000 1.377 46 H HN 0.475 nan 8.280 nan 0.000 0.504 47 E N -0.120 119.786 120.200 -0.491 0.000 2.085 47 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 47 E C 2.377 178.569 176.600 -0.681 0.000 0.994 47 E CA 1.096 56.996 56.400 -0.834 0.000 0.801 47 E CB -0.136 28.712 29.700 -1.421 0.000 0.743 47 E HN 0.264 nan 8.360 nan 0.000 0.453 48 S N 0.571 115.965 115.700 -0.511 0.000 2.359 48 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 48 S C 1.985 176.443 174.600 -0.236 0.000 1.039 48 S CA 1.070 59.139 58.200 -0.218 0.000 1.042 48 S CB -0.138 63.032 63.200 -0.049 0.000 0.915 48 S HN 0.154 nan 8.310 nan 0.000 0.439 49 I N 2.128 122.471 120.570 -0.377 0.000 2.208 49 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 49 I C 2.049 178.024 176.117 -0.236 0.000 1.097 49 I CA 1.487 62.601 61.300 -0.311 0.000 1.363 49 I CB -1.790 35.989 38.000 -0.368 0.000 1.051 49 I HN 0.296 nan 8.210 nan 0.000 0.413 50 D N 0.992 121.242 120.400 -0.251 0.000 2.133 50 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 50 D C 2.131 178.132 176.300 -0.499 0.000 0.997 50 D CA 1.133 54.941 54.000 -0.321 0.000 0.840 50 D CB -0.131 40.556 40.800 -0.187 0.000 0.947 50 D HN 0.389 nan 8.370 nan 0.000 0.452 51 E N 0.167 120.219 120.200 -0.246 0.000 2.106 51 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 51 E C 2.327 178.905 176.600 -0.036 0.000 0.984 51 E CA 0.347 56.704 56.400 -0.072 0.000 0.806 51 E CB -0.339 29.434 29.700 0.123 0.000 0.750 51 E HN 0.418 nan 8.360 nan 0.000 0.458 52 M N 0.877 120.433 119.600 -0.073 0.000 2.088 52 M HA -0.240 4.239 4.480 -0.000 0.000 0.256 52 M C 2.262 178.533 176.300 -0.048 0.000 1.071 52 M CA 1.816 57.083 55.300 -0.056 0.000 1.097 52 M CB -0.494 32.050 32.600 -0.093 0.000 1.315 52 M HN 0.002 nan 8.290 nan 0.000 0.406 53 K N -0.777 119.560 120.400 -0.104 0.000 2.057 53 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 53 K C 1.662 178.255 176.600 -0.011 0.000 1.049 53 K CA 1.557 57.799 56.287 -0.075 0.000 0.931 53 K CB -0.450 31.986 32.500 -0.107 0.000 0.714 53 K HN 0.575 nan 8.250 nan 0.000 0.440 54 H N 0.216 119.265 119.070 -0.034 0.000 2.319 54 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 54 H C 2.262 177.563 175.328 -0.044 0.000 1.092 54 H CA 0.802 56.795 56.048 -0.091 0.000 1.302 54 H CB -0.070 29.688 29.762 -0.006 0.000 1.373 54 H HN 0.283 nan 8.280 nan 0.000 0.497 55 A N 1.054 124.003 122.820 0.215 0.000 1.917 55 A HA -0.276 4.043 4.320 -0.000 0.000 0.219 55 A C 2.038 179.716 177.584 0.156 0.000 1.182 55 A CA 2.071 54.252 52.037 0.240 0.000 0.633 55 A CB -0.519 18.571 19.000 0.149 0.000 0.819 55 A HN 0.416 nan 8.150 nan 0.000 0.448 56 D N -0.638 119.806 120.400 0.074 0.000 2.123 56 D HA -0.156 4.483 4.640 -0.000 0.000 0.196 56 D C 2.188 178.504 176.300 0.028 0.000 0.992 56 D CA 1.376 55.401 54.000 0.043 0.000 0.833 56 D CB -0.208 40.600 40.800 0.013 0.000 0.954 56 D HN 0.474 nan 8.370 nan 0.000 0.455 57 R N -1.098 119.386 120.500 -0.027 0.000 2.081 57 R HA -0.167 4.172 4.340 -0.000 0.000 0.235 57 R C 2.444 178.715 176.300 -0.048 0.000 1.131 57 R CA 1.313 57.362 56.100 -0.086 0.000 0.960 57 R CB -0.493 29.688 30.300 -0.198 0.000 0.856 57 R HN 0.345 nan 8.270 nan 0.000 0.436 58 Y N 0.864 121.201 120.300 0.061 0.000 2.163 58 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 58 Y C 2.234 178.168 175.900 0.057 0.000 1.136 58 Y CA 0.887 59.022 58.100 0.059 0.000 1.147 58 Y CB -0.510 37.986 38.460 0.058 0.000 0.987 58 Y HN -0.022 nan 8.280 nan 0.000 0.509 59 I N 0.081 120.776 120.570 0.208 0.000 2.151 59 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 59 I C 2.199 178.382 176.117 0.110 0.000 1.080 59 I CA 1.781 63.159 61.300 0.129 0.000 1.339 59 I CB -0.435 37.620 38.000 0.092 0.000 1.039 59 I HN 0.303 nan 8.210 nan 0.000 0.409 60 E N 0.154 120.411 120.200 0.094 0.000 2.072 60 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 60 E C 2.250 178.928 176.600 0.129 0.000 0.985 60 E CA 0.889 57.342 56.400 0.087 0.000 0.801 60 E CB -0.072 29.656 29.700 0.047 0.000 0.750 60 E HN 0.226 nan 8.360 nan 0.000 0.452 61 R N 1.222 121.807 120.500 0.141 0.000 2.075 61 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 61 R C 2.049 178.471 176.300 0.204 0.000 1.126 61 R CA 1.164 57.381 56.100 0.194 0.000 0.963 61 R CB -0.466 29.941 30.300 0.178 0.000 0.858 61 R HN 0.144 nan 8.270 nan 0.000 0.435 62 I N 0.057 120.726 120.570 0.164 0.000 2.163 62 I HA -0.294 3.875 4.170 -0.000 0.000 0.243 62 I C 1.710 177.884 176.117 0.095 0.000 1.085 62 I CA 0.832 62.202 61.300 0.117 0.000 1.347 62 I CB -0.356 37.702 38.000 0.096 0.000 1.044 62 I HN 0.152 nan 8.210 nan 0.000 0.408 63 L N 0.026 121.313 121.223 0.106 0.000 2.012 63 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 63 L C 2.404 179.348 176.870 0.123 0.000 1.073 63 L CA 1.924 56.820 54.840 0.095 0.000 0.748 63 L CB -1.440 40.676 42.059 0.094 0.000 0.891 63 L HN 0.214 nan 8.230 nan 0.000 0.431 64 F N -0.280 119.689 119.950 0.031 0.000 2.126 64 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 64 F C 2.040 177.857 175.800 0.029 0.000 1.096 64 F CA 1.183 59.200 58.000 0.028 0.000 1.255 64 F CB -0.298 38.719 39.000 0.029 0.000 0.997 64 F HN 0.021 nan 8.300 nan 0.000 0.479 65 L N 1.053 122.202 121.223 -0.124 0.000 2.622 65 L HA -0.018 4.321 4.340 -0.000 0.000 0.233 65 L C 0.803 177.591 176.870 -0.137 0.000 1.156 65 L CA 0.898 55.619 54.840 -0.198 0.000 0.866 65 L CB -1.627 40.419 42.059 -0.021 0.000 0.980 65 L HN 0.318 nan 8.230 nan 0.000 0.448 66 E N -1.680 118.460 120.200 -0.100 0.000 2.957 66 E HA -0.182 4.168 4.350 -0.000 0.000 0.287 66 E C 0.848 177.431 176.600 -0.028 0.000 0.976 66 E CA 0.367 56.730 56.400 -0.062 0.000 0.907 66 E CB -1.668 27.981 29.700 -0.085 0.000 1.456 66 E HN 0.570 nan 8.360 nan 0.000 0.421 67 G N -0.026 108.770 108.800 -0.008 0.000 2.613 67 G HA2 0.688 4.648 3.960 -0.000 0.000 0.303 67 G HA3 0.688 4.648 3.960 -0.000 0.000 0.303 67 G C -0.587 174.319 174.900 0.009 0.000 1.312 67 G CA -0.769 44.332 45.100 0.001 0.000 1.036 67 G HN 0.022 nan 8.290 nan 0.000 0.513 68 L N 1.032 122.259 121.223 0.006 0.000 2.319 68 L HA 0.352 4.691 4.340 -0.000 0.000 0.281 68 L C -2.197 174.680 176.870 0.012 0.000 1.005 68 L CA -1.599 53.247 54.840 0.009 0.000 0.828 68 L CB 2.660 44.719 42.059 0.000 0.000 1.227 68 L HN 0.259 nan 8.230 nan 0.000 0.415 69 P HA 0.033 nan 4.420 nan 0.000 0.267 69 P C -0.983 176.323 177.300 0.011 0.000 1.205 69 P CA -0.173 62.942 63.100 0.026 0.000 0.765 69 P CB 0.411 32.136 31.700 0.041 0.000 0.828 70 N N 3.603 122.303 118.700 0.001 0.000 2.558 70 N HA 0.117 4.857 4.740 -0.000 0.000 0.233 70 N C -0.034 175.474 175.510 -0.002 0.000 1.038 70 N CA -0.030 53.016 53.050 -0.006 0.000 0.934 70 N CB -0.186 38.290 38.487 -0.019 0.000 1.175 70 N HN 0.315 nan 8.380 nan 0.000 0.512 71 L N 2.129 123.353 121.223 0.002 0.000 2.791 71 L HA 0.191 4.531 4.340 -0.000 0.000 0.239 71 L C 1.355 178.223 176.870 -0.004 0.000 1.203 71 L CA 0.008 54.850 54.840 0.002 0.000 1.002 71 L CB 0.248 42.311 42.059 0.006 0.000 1.295 71 L HN 0.447 nan 8.230 nan 0.000 0.504 72 Q N 0.086 119.882 119.800 -0.007 0.000 2.396 72 Q HA 0.061 4.401 4.340 -0.000 0.000 0.220 72 Q C 0.029 176.022 176.000 -0.012 0.000 0.900 72 Q CA 0.682 56.479 55.803 -0.010 0.000 0.925 72 Q CB 0.719 29.451 28.738 -0.010 0.000 1.065 72 Q HN 0.219 nan 8.270 nan 0.000 0.535 73 D N 1.283 121.675 120.400 -0.013 0.000 2.380 73 D HA 0.162 4.802 4.640 -0.000 0.000 0.230 73 D C -0.779 175.513 176.300 -0.013 0.000 1.154 73 D CA -0.015 53.976 54.000 -0.015 0.000 0.859 73 D CB 0.840 41.629 40.800 -0.019 0.000 1.045 73 D HN 0.264 nan 8.370 nan 0.000 0.495 74 L N 2.327 123.543 121.223 -0.011 0.000 2.264 74 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 74 L C 1.076 177.940 176.870 -0.010 0.000 1.044 74 L CA -0.442 54.392 54.840 -0.010 0.000 0.807 74 L CB 1.222 43.275 42.059 -0.010 0.000 1.192 74 L HN 0.327 nan 8.230 nan 0.000 0.425 75 G N 3.286 112.080 108.800 -0.009 0.000 2.570 75 G HA2 0.056 4.016 3.960 -0.000 0.000 0.276 75 G HA3 0.056 4.016 3.960 -0.000 0.000 0.276 75 G C -0.487 174.407 174.900 -0.010 0.000 1.346 75 G CA -0.499 44.596 45.100 -0.009 0.000 1.034 75 G HN 0.658 nan 8.290 nan 0.000 0.512 76 K N -0.534 119.861 120.400 -0.009 0.000 2.248 76 K HA 0.430 4.750 4.320 -0.000 0.000 0.281 76 K C -0.583 176.010 176.600 -0.012 0.000 1.054 76 K CA -0.530 55.752 56.287 -0.008 0.000 0.903 76 K CB 0.944 33.441 32.500 -0.005 0.000 1.077 76 K HN 0.080 nan 8.250 nan 0.000 0.474 77 L N 3.693 124.906 121.223 -0.017 0.000 2.416 77 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 77 L C -0.097 176.764 176.870 -0.015 0.000 1.161 77 L CA 0.349 55.172 54.840 -0.029 0.000 0.845 77 L CB 0.531 42.569 42.059 -0.035 0.000 1.119 77 L HN 0.804 nan 8.230 nan 0.000 0.464 78 N N 3.275 121.967 118.700 -0.013 0.000 2.626 78 N HA 0.241 4.981 4.740 -0.000 0.000 0.242 78 N C 0.642 176.190 175.510 0.064 0.000 1.005 78 N CA -0.357 52.705 53.050 0.020 0.000 0.905 78 N CB 0.450 38.950 38.487 0.021 0.000 1.128 78 N HN 0.386 nan 8.380 nan 0.000 0.512 79 I N 1.378 121.998 120.570 0.082 0.000 2.193 79 I HA 0.166 4.336 4.170 -0.000 0.000 0.240 79 I C 1.396 177.645 176.117 0.221 0.000 1.084 79 I CA 1.453 62.862 61.300 0.181 0.000 1.365 79 I CB -1.898 36.164 38.000 0.102 0.000 1.064 79 I HN 0.695 nan 8.210 nan 0.000 0.410 80 G N 1.107 109.976 108.800 0.114 0.000 2.712 80 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 80 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 80 G C 0.271 175.224 174.900 0.089 0.000 1.321 80 G CA -0.248 44.901 45.100 0.081 0.000 0.813 80 G HN 0.290 nan 8.290 nan 0.000 0.599 81 E N 0.049 120.304 120.200 0.092 0.000 2.372 81 E HA 0.124 4.474 4.350 -0.000 0.000 0.201 81 E C 0.773 177.465 176.600 0.152 0.000 0.938 81 E CA 1.374 57.847 56.400 0.121 0.000 0.944 81 E CB 0.633 30.377 29.700 0.072 0.000 0.937 81 E HN 0.819 nan 8.360 nan 0.000 0.495 82 D N -1.652 118.811 120.400 0.106 0.000 2.493 82 D HA 0.201 4.841 4.640 -0.000 0.000 0.239 82 D C 1.121 177.521 176.300 0.166 0.000 1.049 82 D CA -0.789 53.253 54.000 0.071 0.000 1.008 82 D CB 1.251 42.041 40.800 -0.016 0.000 1.398 82 D HN -0.330 nan 8.370 nan 0.000 0.513 83 V N -0.095 119.941 119.914 0.202 0.000 2.250 83 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 83 V C 2.350 178.555 176.094 0.185 0.000 1.060 83 V CA 2.517 65.023 62.300 0.344 0.000 1.030 83 V CB -0.834 31.156 31.823 0.277 0.000 0.643 83 V HN 0.781 nan 8.190 nan 0.000 0.445 84 E N -0.364 119.871 120.200 0.059 0.000 2.072 84 E HA -0.263 4.086 4.350 -0.000 0.000 0.191 84 E C 2.332 178.944 176.600 0.020 0.000 0.985 84 E CA 1.434 57.831 56.400 -0.005 0.000 0.801 84 E CB -0.132 29.539 29.700 -0.050 0.000 0.750 84 E HN 0.688 nan 8.360 nan 0.000 0.452 85 E N -0.122 120.098 120.200 0.033 0.000 2.077 85 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 85 E C 2.095 178.719 176.600 0.041 0.000 0.989 85 E CA 1.254 57.675 56.400 0.035 0.000 0.800 85 E CB -0.002 29.720 29.700 0.037 0.000 0.746 85 E HN 0.324 nan 8.360 nan 0.000 0.452 86 M N -0.023 119.588 119.600 0.018 0.000 2.065 86 M HA -0.211 4.269 4.480 -0.000 0.000 0.259 86 M C 2.192 178.515 176.300 0.037 0.000 1.069 86 M CA 1.132 56.349 55.300 -0.139 0.000 1.110 86 M CB -0.231 32.119 32.600 -0.416 0.000 1.328 86 M HN 0.144 nan 8.290 nan 0.000 0.405 87 L N 0.148 121.451 121.223 0.134 0.000 2.083 87 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 87 L C 2.447 179.377 176.870 0.101 0.000 1.083 87 L CA 1.841 56.774 54.840 0.155 0.000 0.752 87 L CB -0.958 41.147 42.059 0.076 0.000 0.899 87 L HN 0.239 nan 8.230 nan 0.000 0.433 88 R N -1.290 119.245 120.500 0.058 0.000 2.092 88 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 88 R C 2.297 178.635 176.300 0.063 0.000 1.119 88 R CA 1.402 57.530 56.100 0.046 0.000 0.970 88 R CB -0.440 29.874 30.300 0.023 0.000 0.864 88 R HN 0.318 nan 8.270 nan 0.000 0.440 89 S N 1.171 116.921 115.700 0.083 0.000 2.370 89 S HA -0.151 4.318 4.470 -0.000 0.000 0.226 89 S C 1.268 175.902 174.600 0.056 0.000 1.033 89 S CA 1.550 59.798 58.200 0.080 0.000 1.011 89 S CB -0.276 62.996 63.200 0.119 0.000 0.852 89 S HN 0.301 nan 8.310 nan 0.000 0.457 90 D N 1.368 121.820 120.400 0.088 0.000 2.084 90 D HA -0.063 4.577 4.640 -0.000 0.000 0.194 90 D C 1.932 178.269 176.300 0.061 0.000 0.990 90 D CA 0.608 54.607 54.000 -0.003 0.000 0.826 90 D CB -0.618 40.228 40.800 0.076 0.000 0.971 90 D HN 0.205 nan 8.370 nan 0.000 0.453 91 L N 1.056 122.343 121.223 0.106 0.000 2.042 91 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 91 L C 2.118 179.035 176.870 0.077 0.000 1.076 91 L CA 1.896 56.799 54.840 0.106 0.000 0.749 91 L CB -0.912 41.194 42.059 0.078 0.000 0.893 91 L HN -0.002 nan 8.230 nan 0.000 0.432 92 A N -0.779 122.074 122.820 0.054 0.000 1.902 92 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 92 A C 2.369 179.976 177.584 0.038 0.000 1.181 92 A CA 1.911 53.973 52.037 0.041 0.000 0.623 92 A CB -0.937 18.082 19.000 0.031 0.000 0.818 92 A HN 0.494 nan 8.150 nan 0.000 0.443 93 L N -0.539 120.698 121.223 0.024 0.000 2.042 93 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 93 L C 2.735 179.640 176.870 0.059 0.000 1.076 93 L CA 1.634 56.485 54.840 0.018 0.000 0.749 93 L CB -0.382 41.655 42.059 -0.036 0.000 0.893 93 L HN 0.443 nan 8.230 nan 0.000 0.432 94 E N -0.391 119.865 120.200 0.094 0.000 2.051 94 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 94 E C 2.186 178.850 176.600 0.106 0.000 0.991 94 E CA 0.938 57.426 56.400 0.146 0.000 0.799 94 E CB -0.280 29.550 29.700 0.217 0.000 0.748 94 E HN 0.293 nan 8.360 nan 0.000 0.449 95 L N 1.651 122.925 121.223 0.085 0.000 2.042 95 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 95 L C 1.767 178.668 176.870 0.051 0.000 1.076 95 L CA 1.762 56.640 54.840 0.064 0.000 0.749 95 L CB -1.036 41.055 42.059 0.054 0.000 0.893 95 L HN 0.058 nan 8.230 nan 0.000 0.432 96 D N -1.308 119.120 120.400 0.047 0.000 2.117 96 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 96 D C 2.162 178.489 176.300 0.045 0.000 0.987 96 D CA 1.331 55.355 54.000 0.040 0.000 0.829 96 D CB -0.294 40.526 40.800 0.034 0.000 0.961 96 D HN 0.389 nan 8.370 nan 0.000 0.460 97 G N 0.495 109.331 108.800 0.059 0.000 2.446 97 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 97 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 97 G C 1.679 176.612 174.900 0.056 0.000 1.168 97 G CA 1.014 46.153 45.100 0.066 0.000 0.771 97 G HN 0.362 nan 8.290 nan 0.000 0.551 98 A N 0.691 123.545 122.820 0.056 0.000 1.908 98 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 98 A C 2.215 179.816 177.584 0.028 0.000 1.181 98 A CA 2.240 54.301 52.037 0.041 0.000 0.627 98 A CB -0.489 18.538 19.000 0.044 0.000 0.818 98 A HN 0.419 nan 8.150 nan 0.000 0.445 99 K N -0.350 120.068 120.400 0.030 0.000 2.009 99 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 99 K C 1.762 178.375 176.600 0.020 0.000 1.049 99 K CA 1.798 58.099 56.287 0.024 0.000 0.929 99 K CB -0.267 32.249 32.500 0.027 0.000 0.714 99 K HN 0.473 nan 8.250 nan 0.000 0.440 100 N N 1.034 119.751 118.700 0.028 0.000 2.149 100 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 100 N C 1.944 177.455 175.510 0.002 0.000 1.019 100 N CA 1.082 54.150 53.050 0.031 0.000 0.857 100 N CB -0.320 38.193 38.487 0.044 0.000 0.997 100 N HN 0.209 nan 8.380 nan 0.000 0.426 101 L N 1.017 122.244 121.223 0.007 0.000 2.012 101 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 101 L C 2.532 179.380 176.870 -0.036 0.000 1.073 101 L CA 1.245 56.081 54.840 -0.006 0.000 0.748 101 L CB -0.237 41.832 42.059 0.016 0.000 0.891 101 L HN 0.117 nan 8.230 nan 0.000 0.431 102 R N -0.450 120.037 120.500 -0.023 0.000 2.103 102 R HA -0.244 4.096 4.340 -0.000 0.000 0.242 102 R C 2.238 178.505 176.300 -0.056 0.000 1.142 102 R CA 1.845 57.928 56.100 -0.028 0.000 0.960 102 R CB -0.376 29.918 30.300 -0.010 0.000 0.858 102 R HN 0.434 nan 8.270 nan 0.000 0.439 103 E N 0.401 120.560 120.200 -0.068 0.000 2.031 103 E HA -0.188 4.161 4.350 -0.000 0.000 0.193 103 E C 2.008 178.429 176.600 -0.300 0.000 0.994 103 E CA 1.168 57.502 56.400 -0.110 0.000 0.800 103 E CB -0.050 29.621 29.700 -0.048 0.000 0.752 103 E HN 0.375 nan 8.360 nan 0.000 0.447 104 A N 1.108 123.661 122.820 -0.446 0.000 1.902 104 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 104 A C 2.159 179.570 177.584 -0.289 0.000 1.181 104 A CA 1.343 52.969 52.037 -0.685 0.000 0.623 104 A CB -0.660 18.095 19.000 -0.408 0.000 0.818 104 A HN 0.325 nan 8.150 nan 0.000 0.443 105 I N -0.334 120.149 120.570 -0.146 0.000 2.127 105 I HA -0.236 3.933 4.170 -0.000 0.000 0.241 105 I C 2.757 178.828 176.117 -0.077 0.000 1.075 105 I CA 1.243 62.498 61.300 -0.074 0.000 1.334 105 I CB -0.795 37.181 38.000 -0.040 0.000 1.040 105 I HN 0.400 nan 8.210 nan 0.000 0.405 106 G N -0.105 108.650 108.800 -0.075 0.000 2.446 106 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.217 106 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.217 106 G C 1.649 176.508 174.900 -0.068 0.000 1.168 106 G CA 0.945 46.011 45.100 -0.058 0.000 0.771 106 G HN 0.359 nan 8.290 nan 0.000 0.551 107 Y N 1.963 122.153 120.300 -0.183 0.000 2.145 107 Y HA -0.002 4.548 4.550 -0.000 0.000 0.286 107 Y C 2.989 178.816 175.900 -0.122 0.000 1.145 107 Y CA 1.507 59.525 58.100 -0.136 0.000 1.148 107 Y CB -0.508 37.860 38.460 -0.154 0.000 0.981 107 Y HN 0.255 nan 8.280 nan 0.000 0.507 108 A N -0.092 122.645 122.820 -0.139 0.000 1.917 108 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 108 A C 2.203 179.586 177.584 -0.335 0.000 1.182 108 A CA 2.082 54.006 52.037 -0.188 0.000 0.633 108 A CB -1.136 17.825 19.000 -0.066 0.000 0.819 108 A HN 0.661 nan 8.150 nan 0.000 0.448 109 D N 0.019 120.260 120.400 -0.265 0.000 2.104 109 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 109 D C 2.329 178.364 176.300 -0.443 0.000 0.994 109 D CA 2.109 55.941 54.000 -0.280 0.000 0.830 109 D CB -0.025 40.715 40.800 -0.100 0.000 0.959 109 D HN 0.530 nan 8.370 nan 0.000 0.452 110 S N 0.378 115.835 115.700 -0.405 0.000 2.382 110 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 110 S C 2.172 176.459 174.600 -0.521 0.000 1.027 110 S CA 1.516 59.462 58.200 -0.423 0.000 0.991 110 S CB -0.841 62.179 63.200 -0.301 0.000 0.823 110 S HN 0.229 nan 8.310 nan 0.000 0.469 111 V N -1.608 117.957 119.914 -0.583 0.000 3.636 111 V HA 0.295 4.414 4.120 -0.000 0.000 0.279 111 V C 0.454 176.379 176.094 -0.281 0.000 1.263 111 V CA 0.476 62.557 62.300 -0.366 0.000 1.182 111 V CB -2.335 29.282 31.823 -0.344 0.000 0.955 111 V HN 0.627 nan 8.190 nan 0.000 0.443 112 H N -1.047 117.741 119.070 -0.470 0.000 2.958 112 H HA -0.157 4.399 4.556 -0.000 0.000 0.274 112 H C 0.492 175.353 175.328 -0.778 0.000 1.184 112 H CA 1.146 56.723 56.048 -0.786 0.000 1.143 112 H CB -2.068 27.494 29.762 -0.334 0.000 1.297 112 H HN 0.661 nan 8.280 nan 0.000 0.356 113 D N 0.165 120.267 120.400 -0.496 0.000 2.713 113 D HA 0.039 4.679 4.640 -0.000 0.000 0.229 113 D C 0.707 176.866 176.300 -0.234 0.000 1.136 113 D CA -0.151 53.701 54.000 -0.247 0.000 1.010 113 D CB -0.399 40.336 40.800 -0.109 0.000 1.084 113 D HN 0.365 nan 8.370 nan 0.000 0.495 114 Y N 0.340 120.657 120.300 0.029 0.000 2.207 114 Y HA -0.216 4.334 4.550 -0.000 0.000 0.287 114 Y C 2.420 178.333 175.900 0.022 0.000 1.156 114 Y CA 0.550 58.659 58.100 0.015 0.000 1.182 114 Y CB -0.618 37.856 38.460 0.024 0.000 0.979 114 Y HN 0.154 nan 8.280 nan 0.000 0.521 115 V N -1.010 119.003 119.914 0.165 0.000 2.295 115 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 115 V C 2.279 178.422 176.094 0.083 0.000 1.049 115 V CA 2.126 64.491 62.300 0.109 0.000 1.024 115 V CB -0.941 30.944 31.823 0.102 0.000 0.648 115 V HN 0.354 nan 8.190 nan 0.000 0.447 116 S N -0.566 115.185 115.700 0.084 0.000 2.370 116 S HA -0.248 4.222 4.470 -0.000 0.000 0.226 116 S C 2.082 176.720 174.600 0.064 0.000 1.033 116 S CA 1.804 60.055 58.200 0.084 0.000 1.011 116 S CB -0.422 62.836 63.200 0.096 0.000 0.852 116 S HN 0.526 nan 8.310 nan 0.000 0.457 117 R N 1.169 121.696 120.500 0.045 0.000 2.080 117 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 117 R C 1.526 177.852 176.300 0.043 0.000 1.137 117 R CA 2.057 58.180 56.100 0.038 0.000 0.943 117 R CB -0.453 29.874 30.300 0.045 0.000 0.846 117 R HN 0.250 nan 8.270 nan 0.000 0.431 118 D N 0.259 120.694 120.400 0.058 0.000 2.123 118 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 118 D C 1.824 178.127 176.300 0.005 0.000 0.992 118 D CA 1.376 55.395 54.000 0.032 0.000 0.833 118 D CB -0.207 40.616 40.800 0.038 0.000 0.954 118 D HN 0.280 nan 8.370 nan 0.000 0.455 119 M N -0.349 119.253 119.600 0.004 0.000 2.082 119 M HA -0.234 4.246 4.480 -0.000 0.000 0.258 119 M C 1.914 178.178 176.300 -0.059 0.000 1.069 119 M CA 1.509 56.788 55.300 -0.035 0.000 1.102 119 M CB -0.027 32.556 32.600 -0.027 0.000 1.336 119 M HN 0.018 nan 8.290 nan 0.000 0.404 120 M N -0.299 119.297 119.600 -0.007 0.000 2.132 120 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 120 M C 2.023 178.308 176.300 -0.025 0.000 1.065 120 M CA 1.461 56.765 55.300 0.007 0.000 1.122 120 M CB -0.545 32.092 32.600 0.061 0.000 1.365 120 M HN 0.341 nan 8.290 nan 0.000 0.411 121 I N 0.249 120.809 120.570 -0.018 0.000 2.264 121 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 121 I C 2.170 178.263 176.117 -0.040 0.000 1.111 121 I CA 1.423 62.710 61.300 -0.022 0.000 1.382 121 I CB -0.561 37.433 38.000 -0.009 0.000 1.060 121 I HN 0.375 nan 8.210 nan 0.000 0.418 122 E N 1.113 121.283 120.200 -0.050 0.000 2.051 122 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 122 E C 2.303 178.837 176.600 -0.109 0.000 0.991 122 E CA 1.408 57.771 56.400 -0.063 0.000 0.799 122 E CB -0.130 29.534 29.700 -0.059 0.000 0.748 122 E HN 0.492 nan 8.360 nan 0.000 0.449 123 I N 0.831 121.285 120.570 -0.193 0.000 2.226 123 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 123 I C 2.514 178.499 176.117 -0.220 0.000 1.100 123 I CA 0.526 61.601 61.300 -0.376 0.000 1.374 123 I CB -0.216 37.482 38.000 -0.503 0.000 1.057 123 I HN 0.136 nan 8.210 nan 0.000 0.413 124 L N 1.150 122.307 121.223 -0.110 0.000 2.042 124 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 124 L C 2.637 179.476 176.870 -0.052 0.000 1.076 124 L CA 1.792 56.598 54.840 -0.058 0.000 0.749 124 L CB -0.720 41.322 42.059 -0.028 0.000 0.893 124 L HN 0.112 nan 8.230 nan 0.000 0.432 125 R N -0.623 119.847 120.500 -0.050 0.000 2.081 125 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 125 R C 1.858 178.130 176.300 -0.048 0.000 1.131 125 R CA 1.898 57.977 56.100 -0.034 0.000 0.960 125 R CB -0.326 29.959 30.300 -0.024 0.000 0.856 125 R HN 0.439 nan 8.270 nan 0.000 0.436 126 D N 0.455 120.813 120.400 -0.069 0.000 2.117 126 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 126 D C 1.865 177.984 176.300 -0.301 0.000 0.987 126 D CA 1.070 55.003 54.000 -0.113 0.000 0.829 126 D CB -0.192 40.619 40.800 0.018 0.000 0.961 126 D HN 0.284 nan 8.370 nan 0.000 0.460 127 E N 1.077 121.154 120.200 -0.205 0.000 2.077 127 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 127 E C 2.019 178.598 176.600 -0.036 0.000 0.989 127 E CA 0.634 56.946 56.400 -0.146 0.000 0.800 127 E CB -0.335 29.361 29.700 -0.006 0.000 0.746 127 E HN 0.523 nan 8.360 nan 0.000 0.452 128 E N 0.221 120.414 120.200 -0.010 0.000 2.118 128 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 128 E C 2.121 178.761 176.600 0.066 0.000 0.992 128 E CA 0.984 57.406 56.400 0.036 0.000 0.804 128 E CB -0.266 29.450 29.700 0.026 0.000 0.741 128 E HN 0.327 nan 8.360 nan 0.000 0.458 129 G N 0.405 109.228 108.800 0.039 0.000 2.418 129 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 129 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 129 G C 1.094 176.141 174.900 0.244 0.000 1.158 129 G CA 0.973 46.137 45.100 0.106 0.000 0.771 129 G HN 0.379 nan 8.290 nan 0.000 0.545 130 H N 0.062 119.238 119.070 0.177 0.000 2.357 130 H HA 0.038 4.594 4.556 -0.000 0.000 0.301 130 H C 2.630 178.138 175.328 0.300 0.000 1.082 130 H CA 0.651 56.852 56.048 0.256 0.000 1.342 130 H CB 0.038 29.960 29.762 0.266 0.000 1.389 130 H HN 0.296 nan 8.280 nan 0.000 0.511 131 I N 0.850 121.616 120.570 0.327 0.000 2.151 131 I HA -0.296 3.873 4.170 -0.000 0.000 0.243 131 I C 2.386 178.620 176.117 0.194 0.000 1.080 131 I CA 1.445 62.882 61.300 0.228 0.000 1.339 131 I CB -0.209 37.881 38.000 0.150 0.000 1.039 131 I HN 0.261 nan 8.210 nan 0.000 0.409 132 D N 0.037 120.548 120.400 0.184 0.000 2.104 132 D HA -0.272 4.368 4.640 -0.000 0.000 0.194 132 D C 1.873 178.282 176.300 0.181 0.000 0.994 132 D CA 1.375 55.467 54.000 0.154 0.000 0.830 132 D CB -0.225 40.661 40.800 0.143 0.000 0.959 132 D HN 0.409 nan 8.370 nan 0.000 0.452 133 W N 0.852 122.219 121.300 0.112 0.000 2.354 133 W HA -0.127 4.533 4.660 -0.000 0.000 0.315 133 W C 2.198 178.782 176.519 0.109 0.000 1.206 133 W CA 1.497 58.905 57.345 0.105 0.000 1.290 133 W CB -0.678 28.849 29.460 0.113 0.000 1.152 133 W HN 0.016 nan 8.180 nan 0.000 0.489 134 L N 0.531 121.827 121.223 0.121 0.000 2.012 134 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 134 L C 2.500 179.284 176.870 -0.143 0.000 1.073 134 L CA 2.112 56.903 54.840 -0.081 0.000 0.748 134 L CB -1.059 41.102 42.059 0.170 0.000 0.891 134 L HN 0.065 nan 8.230 nan 0.000 0.431 135 E N -0.567 119.606 120.200 -0.044 0.000 2.058 135 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 135 E C 2.113 178.649 176.600 -0.106 0.000 0.997 135 E CA 1.879 58.245 56.400 -0.055 0.000 0.801 135 E CB -0.294 29.401 29.700 -0.008 0.000 0.746 135 E HN 0.481 nan 8.360 nan 0.000 0.450 136 T N 1.472 115.955 114.554 -0.119 0.000 2.746 136 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 136 T C 1.623 176.205 174.700 -0.198 0.000 1.039 136 T CA 1.107 63.131 62.100 -0.126 0.000 1.142 136 T CB -0.146 68.671 68.868 -0.085 0.000 0.866 136 T HN 0.124 nan 8.240 nan 0.000 0.444 137 E N 1.242 121.228 120.200 -0.358 0.000 2.051 137 E HA -0.044 4.305 4.350 -0.000 0.000 0.192 137 E C 2.372 178.770 176.600 -0.338 0.000 0.991 137 E CA 0.823 57.013 56.400 -0.350 0.000 0.799 137 E CB -0.582 28.775 29.700 -0.571 0.000 0.748 137 E HN 0.459 nan 8.360 nan 0.000 0.449 138 L N 0.970 122.022 121.223 -0.286 0.000 2.079 138 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 138 L C 2.046 178.796 176.870 -0.199 0.000 1.081 138 L CA 1.380 56.078 54.840 -0.238 0.000 0.752 138 L CB -0.392 41.575 42.059 -0.153 0.000 0.896 138 L HN 0.027 nan 8.230 nan 0.000 0.433 139 D N -0.495 119.815 120.400 -0.150 0.000 2.117 139 D HA -0.160 4.479 4.640 -0.000 0.000 0.198 139 D C 2.087 178.320 176.300 -0.110 0.000 0.982 139 D CA 0.755 54.689 54.000 -0.109 0.000 0.828 139 D CB -0.019 40.737 40.800 -0.073 0.000 0.967 139 D HN 0.013 nan 8.370 nan 0.000 0.464 140 L N 0.637 121.791 121.223 -0.116 0.000 2.083 140 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 140 L C 2.052 178.856 176.870 -0.110 0.000 1.083 140 L CA 1.183 55.987 54.840 -0.060 0.000 0.752 140 L CB -0.719 41.352 42.059 0.021 0.000 0.899 140 L HN 0.179 nan 8.230 nan 0.000 0.433 141 I N -0.814 119.552 120.570 -0.339 0.000 2.151 141 I HA -0.362 3.808 4.170 -0.000 0.000 0.243 141 I C 2.499 178.511 176.117 -0.175 0.000 1.080 141 I CA 1.075 62.136 61.300 -0.399 0.000 1.339 141 I CB -0.424 37.230 38.000 -0.575 0.000 1.039 141 I HN 0.345 nan 8.210 nan 0.000 0.409 142 Q N 1.312 121.027 119.800 -0.142 0.000 2.050 142 Q HA -0.194 4.145 4.340 -0.000 0.000 0.202 142 Q C 2.108 178.076 176.000 -0.054 0.000 0.980 142 Q CA 1.615 57.368 55.803 -0.084 0.000 0.840 142 Q CB -0.605 28.091 28.738 -0.071 0.000 0.898 142 Q HN 0.549 nan 8.270 nan 0.000 0.424 143 K N 0.702 121.074 120.400 -0.046 0.000 2.025 143 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 143 K C 2.189 178.785 176.600 -0.007 0.000 1.049 143 K CA 1.666 57.939 56.287 -0.022 0.000 0.933 143 K CB -0.180 32.310 32.500 -0.017 0.000 0.714 143 K HN 0.345 nan 8.250 nan 0.000 0.438 144 M N -1.211 118.393 119.600 0.007 0.000 2.441 144 M HA 0.266 4.746 4.480 -0.000 0.000 0.244 144 M C 0.290 176.605 176.300 0.025 0.000 1.122 144 M CA 0.436 55.751 55.300 0.025 0.000 1.041 144 M CB 0.638 33.269 32.600 0.051 0.000 1.438 144 M HN 0.058 nan 8.290 nan 0.000 0.484 145 G N 1.842 110.647 108.800 0.009 0.000 2.721 145 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 145 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 145 G C -0.357 174.563 174.900 0.032 0.000 1.236 145 G CA -0.303 44.800 45.100 0.006 0.000 0.786 145 G HN 0.343 nan 8.290 nan 0.000 0.616 146 L N 0.976 122.207 121.223 0.013 0.000 2.012 146 L HA -0.101 4.238 4.340 -0.000 0.000 0.210 146 L C 2.965 179.881 176.870 0.076 0.000 1.073 146 L CA 3.212 58.079 54.840 0.045 0.000 0.748 146 L CB -0.569 41.492 42.059 0.003 0.000 0.891 146 L HN 0.812 nan 8.230 nan 0.000 0.431 147 Q N -0.985 118.837 119.800 0.036 0.000 2.061 147 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 147 Q C 2.035 178.054 176.000 0.031 0.000 0.984 147 Q CA 1.705 57.523 55.803 0.025 0.000 0.846 147 Q CB -0.381 28.361 28.738 0.007 0.000 0.902 147 Q HN 0.535 nan 8.270 nan 0.000 0.421 148 N N 0.270 118.992 118.700 0.038 0.000 2.069 148 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 148 N C 1.467 177.009 175.510 0.054 0.000 1.031 148 N CA 1.158 54.230 53.050 0.036 0.000 0.852 148 N CB -0.526 37.983 38.487 0.037 0.000 1.018 148 N HN 0.300 nan 8.380 nan 0.000 0.423 149 Y N 1.450 121.732 120.300 -0.029 0.000 2.128 149 Y HA -0.141 4.409 4.550 -0.000 0.000 0.284 149 Y C 2.097 177.978 175.900 -0.032 0.000 1.154 149 Y CA 1.516 59.595 58.100 -0.035 0.000 1.149 149 Y CB -0.405 38.027 38.460 -0.046 0.000 0.976 149 Y HN 0.025 nan 8.280 nan 0.000 0.505 150 L N -0.092 121.155 121.223 0.040 0.000 2.046 150 L HA -0.277 4.063 4.340 -0.000 0.000 0.208 150 L C 2.649 179.467 176.870 -0.087 0.000 1.077 150 L CA 1.860 56.676 54.840 -0.041 0.000 0.747 150 L CB -0.803 41.268 42.059 0.020 0.000 0.896 150 L HN 0.320 nan 8.230 nan 0.000 0.432 151 Q N 0.285 120.052 119.800 -0.056 0.000 2.152 151 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 151 Q C 2.132 178.081 176.000 -0.086 0.000 0.985 151 Q CA 1.832 57.603 55.803 -0.054 0.000 0.863 151 Q CB -0.077 28.643 28.738 -0.031 0.000 0.904 151 Q HN 0.547 nan 8.270 nan 0.000 0.422 152 A N -0.004 122.734 122.820 -0.136 0.000 2.216 152 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 152 A C 1.509 178.982 177.584 -0.185 0.000 1.160 152 A CA 0.756 52.701 52.037 -0.154 0.000 0.725 152 A CB -0.002 18.887 19.000 -0.186 0.000 0.784 152 A HN 0.359 nan 8.150 nan 0.000 0.472 153 Q N -0.497 119.175 119.800 -0.213 0.000 2.319 153 Q HA 0.147 4.486 4.340 -0.000 0.000 0.202 153 Q C 1.650 177.601 176.000 -0.082 0.000 0.896 153 Q CA 0.572 56.269 55.803 -0.177 0.000 0.942 153 Q CB -0.294 28.310 28.738 -0.223 0.000 1.083 153 Q HN 0.970 nan 8.270 nan 0.000 0.510 154 I N -2.745 117.790 120.570 -0.059 0.000 3.251 154 I HA 0.136 4.306 4.170 -0.000 0.000 0.277 154 I C 0.242 176.349 176.117 -0.018 0.000 1.268 154 I CA 0.157 61.443 61.300 -0.023 0.000 1.449 154 I CB 0.261 38.254 38.000 -0.012 0.000 1.083 154 I HN -0.137 nan 8.210 nan 0.000 0.464 155 R N 2.679 123.163 120.500 -0.027 0.000 2.740 155 R HA 0.348 4.688 4.340 -0.000 0.000 0.282 155 R C -0.462 175.826 176.300 -0.021 0.000 0.969 155 R CA -0.703 55.385 56.100 -0.020 0.000 0.918 155 R CB 1.593 31.882 30.300 -0.019 0.000 1.175 155 R HN 0.210 nan 8.270 nan 0.000 0.464 156 E N 2.564 122.755 120.200 -0.016 0.000 2.313 156 E HA 0.099 4.449 4.350 -0.000 0.000 0.276 156 E C -0.428 176.163 176.600 -0.014 0.000 1.031 156 E CA -0.434 55.958 56.400 -0.015 0.000 0.857 156 E CB 1.071 30.764 29.700 -0.012 0.000 1.040 156 E HN 0.312 nan 8.360 nan 0.000 0.408 157 E N 1.323 121.516 120.200 -0.012 0.000 2.425 157 E HA 0.318 4.667 4.350 -0.000 0.000 0.258 157 E C -0.079 176.511 176.600 -0.017 0.000 1.151 157 E CA 0.198 56.592 56.400 -0.009 0.000 0.958 157 E CB 1.198 30.900 29.700 0.003 0.000 0.968 157 E HN 0.725 nan 8.360 nan 0.000 0.451 158 G N 0.000 108.791 108.800 -0.015 0.000 5.446 158 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 158 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 158 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925