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 3e1p_1_F 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 0.000 176.080 176.300 -0.366 0.000 1.140 1 M CA 0.000 55.052 55.300 -0.414 0.000 0.988 1 M CB 0.000 32.299 32.600 -0.501 0.000 1.302 2 K N 2.584 122.869 120.400 -0.191 0.000 2.402 2 K HA 0.345 4.662 4.320 -0.004 0.000 0.285 2 K C 0.319 176.851 176.600 -0.112 0.000 1.054 2 K CA 0.350 56.557 56.287 -0.132 0.000 1.001 2 K CB 0.733 33.188 32.500 -0.076 0.000 0.946 2 K HN 0.808 nan 8.250 nan 0.000 0.473 3 G N 2.691 111.430 108.800 -0.102 0.000 2.547 3 G HA2 -0.003 3.955 3.960 -0.004 0.000 0.291 3 G HA3 -0.003 3.955 3.960 -0.004 0.000 0.291 3 G C -0.723 174.174 174.900 -0.005 0.000 1.211 3 G CA -0.525 44.547 45.100 -0.047 0.000 0.950 3 G HN 0.713 nan 8.290 nan 0.000 0.504 4 D N -1.257 119.161 120.400 0.030 0.000 2.425 4 D HA 0.221 4.858 4.640 -0.004 0.000 0.247 4 D C 1.655 178.001 176.300 0.077 0.000 1.147 4 D CA 0.129 54.169 54.000 0.066 0.000 0.879 4 D CB 0.863 41.727 40.800 0.106 0.000 1.179 4 D HN 0.147 nan 8.370 nan 0.000 0.456 5 T N 3.065 117.652 114.554 0.055 0.000 2.746 5 T HA -0.189 4.159 4.350 -0.004 0.000 0.267 5 T C 1.670 176.378 174.700 0.013 0.000 1.039 5 T CA 1.155 63.269 62.100 0.023 0.000 1.142 5 T CB -0.112 68.757 68.868 0.001 0.000 0.866 5 T HN 0.438 nan 8.240 nan 0.000 0.444 6 K N 0.600 121.020 120.400 0.032 0.000 2.155 6 K HA -0.017 4.301 4.320 -0.004 0.000 0.203 6 K C 2.152 178.791 176.600 0.066 0.000 1.052 6 K CA 0.564 56.800 56.287 -0.085 0.000 0.948 6 K CB -0.139 32.200 32.500 -0.269 0.000 0.728 6 K HN 0.120 nan 8.250 nan 0.000 0.448 7 V N 1.631 121.723 119.914 0.297 0.000 2.287 7 V HA -0.287 3.831 4.120 -0.004 0.000 0.248 7 V C 2.199 178.411 176.094 0.197 0.000 1.053 7 V CA 1.863 64.362 62.300 0.331 0.000 1.027 7 V CB -0.351 31.624 31.823 0.254 0.000 0.646 7 V HN 0.317 nan 8.190 nan 0.000 0.447 8 I N 0.588 121.225 120.570 0.112 0.000 2.151 8 I HA -0.277 3.891 4.170 -0.004 0.000 0.243 8 I C 2.389 178.521 176.117 0.025 0.000 1.080 8 I CA 1.686 63.025 61.300 0.065 0.000 1.339 8 I CB -0.606 37.414 38.000 0.034 0.000 1.039 8 I HN 0.370 nan 8.210 nan 0.000 0.409 9 N N 0.206 118.885 118.700 -0.034 0.000 2.069 9 N HA -0.215 4.522 4.740 -0.004 0.000 0.191 9 N C 1.836 177.271 175.510 -0.125 0.000 1.031 9 N CA 1.529 54.508 53.050 -0.119 0.000 0.852 9 N CB -0.654 37.699 38.487 -0.225 0.000 1.018 9 N HN 0.325 nan 8.380 nan 0.000 0.423 10 Y N 0.931 121.186 120.300 -0.074 0.000 2.128 10 Y HA -0.103 4.444 4.550 -0.004 0.000 0.284 10 Y C 2.124 177.964 175.900 -0.101 0.000 1.154 10 Y CA 0.708 58.764 58.100 -0.075 0.000 1.149 10 Y CB -0.585 37.857 38.460 -0.030 0.000 0.976 10 Y HN -0.018 nan 8.280 nan 0.000 0.505 11 L N 0.157 121.446 121.223 0.110 0.000 2.042 11 L HA -0.238 4.100 4.340 -0.004 0.000 0.210 11 L C 2.041 178.819 176.870 -0.154 0.000 1.076 11 L CA 1.552 56.389 54.840 -0.005 0.000 0.749 11 L CB -1.275 40.868 42.059 0.140 0.000 0.893 11 L HN 0.260 nan 8.230 nan 0.000 0.432 12 N N -0.463 118.195 118.700 -0.071 0.000 2.188 12 N HA -0.188 4.550 4.740 -0.004 0.000 0.184 12 N C 1.883 177.322 175.510 -0.117 0.000 1.018 12 N CA 0.895 53.895 53.050 -0.084 0.000 0.858 12 N CB -0.004 38.452 38.487 -0.051 0.000 0.989 12 N HN 0.383 nan 8.380 nan 0.000 0.426 13 K N 0.927 121.261 120.400 -0.109 0.000 2.057 13 K HA -0.015 4.303 4.320 -0.004 0.000 0.206 13 K C 2.040 178.559 176.600 -0.135 0.000 1.050 13 K CA 0.705 56.935 56.287 -0.094 0.000 0.935 13 K CB -0.029 32.437 32.500 -0.056 0.000 0.715 13 K HN 0.073 nan 8.250 nan 0.000 0.439 14 L N 0.940 122.019 121.223 -0.241 0.000 2.056 14 L HA -0.186 4.152 4.340 -0.004 0.000 0.207 14 L C 2.521 179.087 176.870 -0.507 0.000 1.078 14 L CA 0.478 55.073 54.840 -0.409 0.000 0.749 14 L CB -0.592 41.072 42.059 -0.658 0.000 0.901 14 L HN 0.252 nan 8.230 nan 0.000 0.433 15 L N 0.744 121.604 121.223 -0.603 0.000 2.021 15 L HA -0.166 4.171 4.340 -0.004 0.000 0.215 15 L C 2.370 179.196 176.870 -0.072 0.000 1.074 15 L CA 2.343 57.050 54.840 -0.222 0.000 0.760 15 L CB -1.285 40.714 42.059 -0.100 0.000 0.889 15 L HN 0.176 nan 8.230 nan 0.000 0.433 16 G N -0.813 107.936 108.800 -0.085 0.000 2.469 16 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.219 16 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.219 16 G C 1.446 176.333 174.900 -0.021 0.000 1.150 16 G CA 0.950 46.025 45.100 -0.043 0.000 0.763 16 G HN 0.506 nan 8.290 nan 0.000 0.561 17 N N 0.921 119.605 118.700 -0.026 0.000 2.069 17 N HA -0.083 4.654 4.740 -0.004 0.000 0.191 17 N C 2.158 177.702 175.510 0.056 0.000 1.031 17 N CA 1.248 54.306 53.050 0.013 0.000 0.852 17 N CB -0.331 38.168 38.487 0.020 0.000 1.018 17 N HN 0.318 nan 8.380 nan 0.000 0.423 18 E N 0.998 121.252 120.200 0.090 0.000 2.085 18 E HA -0.105 4.243 4.350 -0.004 0.000 0.194 18 E C 2.300 178.963 176.600 0.104 0.000 0.994 18 E CA 0.505 57.001 56.400 0.160 0.000 0.801 18 E CB -0.441 29.410 29.700 0.251 0.000 0.743 18 E HN 0.406 nan 8.360 nan 0.000 0.453 19 L N 0.512 121.771 121.223 0.061 0.000 2.046 19 L HA -0.165 4.173 4.340 -0.004 0.000 0.208 19 L C 2.598 179.476 176.870 0.013 0.000 1.077 19 L CA 0.740 55.599 54.840 0.030 0.000 0.747 19 L CB -0.586 41.480 42.059 0.012 0.000 0.896 19 L HN -0.022 nan 8.230 nan 0.000 0.432 20 V N 0.181 120.099 119.914 0.006 0.000 2.261 20 V HA -0.301 3.816 4.120 -0.004 0.000 0.246 20 V C 2.790 178.865 176.094 -0.033 0.000 1.047 20 V CA 1.918 64.207 62.300 -0.019 0.000 1.015 20 V CB -0.957 30.851 31.823 -0.025 0.000 0.642 20 V HN 0.486 nan 8.190 nan 0.000 0.446 21 A N -0.226 122.594 122.820 -0.001 0.000 1.933 21 A HA -0.187 4.130 4.320 -0.004 0.000 0.218 21 A C 2.188 179.832 177.584 0.101 0.000 1.175 21 A CA 1.939 53.968 52.037 -0.012 0.000 0.628 21 A CB -0.590 18.485 19.000 0.125 0.000 0.814 21 A HN 0.512 nan 8.150 nan 0.000 0.444 22 I N 0.047 120.687 120.570 0.116 0.000 2.118 22 I HA -0.354 3.814 4.170 -0.004 0.000 0.241 22 I C 2.373 178.557 176.117 0.112 0.000 1.070 22 I CA 1.933 63.302 61.300 0.115 0.000 1.327 22 I CB -0.575 37.451 38.000 0.043 0.000 1.034 22 I HN 0.473 nan 8.210 nan 0.000 0.405 23 N N -0.131 118.590 118.700 0.035 0.000 2.142 23 N HA -0.251 4.486 4.740 -0.004 0.000 0.186 23 N C 1.906 177.409 175.510 -0.012 0.000 1.023 23 N CA 0.993 54.053 53.050 0.016 0.000 0.852 23 N CB -0.098 38.371 38.487 -0.029 0.000 0.998 23 N HN 0.434 nan 8.380 nan 0.000 0.424 24 Q N 0.175 119.905 119.800 -0.117 0.000 2.046 24 Q HA -0.159 4.179 4.340 -0.004 0.000 0.200 24 Q C 1.509 177.293 176.000 -0.360 0.000 0.975 24 Q CA 1.264 56.867 55.803 -0.334 0.000 0.836 24 Q CB -0.035 28.467 28.738 -0.393 0.000 0.896 24 Q HN 0.359 nan 8.270 nan 0.000 0.428 25 Y N -0.434 119.800 120.300 -0.110 0.000 2.165 25 Y HA -0.226 4.322 4.550 -0.004 0.000 0.286 25 Y C 1.933 177.846 175.900 0.023 0.000 1.155 25 Y CA 1.348 59.443 58.100 -0.009 0.000 1.164 25 Y CB -0.554 37.910 38.460 0.005 0.000 0.978 25 Y HN 0.233 nan 8.280 nan 0.000 0.513 26 F N -0.675 119.329 119.950 0.090 0.000 2.113 26 F HA -0.191 4.334 4.527 -0.003 0.000 0.297 26 F C 2.363 178.179 175.800 0.026 0.000 1.103 26 F CA 1.122 59.161 58.000 0.065 0.000 1.248 26 F CB -0.467 38.550 39.000 0.028 0.000 0.999 26 F HN -0.043 nan 8.300 nan 0.000 0.475 27 L N -0.395 120.925 121.223 0.162 0.000 1.989 27 L HA -0.329 4.009 4.340 -0.004 0.000 0.211 27 L C 2.470 179.294 176.870 -0.078 0.000 1.071 27 L CA 2.064 56.917 54.840 0.021 0.000 0.749 27 L CB -0.787 41.253 42.059 -0.031 0.000 0.890 27 L HN 0.282 nan 8.230 nan 0.000 0.431 28 H N -1.108 117.863 119.070 -0.166 0.000 2.319 28 H HA -0.204 4.351 4.556 -0.003 0.000 0.299 28 H C 2.262 177.285 175.328 -0.509 0.000 1.092 28 H CA 0.896 56.700 56.048 -0.405 0.000 1.302 28 H CB 0.017 29.668 29.762 -0.186 0.000 1.373 28 H HN 0.530 nan 8.280 nan 0.000 0.497 29 A N 1.441 124.260 122.820 -0.001 0.000 1.892 29 A HA -0.219 4.098 4.320 -0.004 0.000 0.218 29 A C 2.272 179.799 177.584 -0.095 0.000 1.188 29 A CA 1.653 53.720 52.037 0.051 0.000 0.631 29 A CB -0.255 18.714 19.000 -0.051 0.000 0.822 29 A HN 0.299 nan 8.150 nan 0.000 0.447 30 R N -1.163 119.206 120.500 -0.219 0.000 2.193 30 R HA 0.121 4.459 4.340 -0.004 0.000 0.213 30 R C 2.080 178.213 176.300 -0.278 0.000 1.055 30 R CA 1.016 56.992 56.100 -0.206 0.000 0.995 30 R CB -0.574 29.634 30.300 -0.153 0.000 0.893 30 R HN 0.630 nan 8.270 nan 0.000 0.459 31 M N -0.198 119.138 119.600 -0.439 0.000 2.067 31 M HA -0.095 4.382 4.480 -0.004 0.000 0.260 31 M C 1.944 177.715 176.300 -0.882 0.000 1.069 31 M CA 1.908 56.717 55.300 -0.818 0.000 1.117 31 M CB -0.433 31.579 32.600 -0.980 0.000 1.334 31 M HN 0.008 nan 8.290 nan 0.000 0.407 32 F N 0.313 120.040 119.950 -0.372 0.000 2.095 32 F HA -0.289 4.236 4.527 -0.004 0.000 0.298 32 F C 2.624 178.405 175.800 -0.031 0.000 1.104 32 F CA 1.163 59.128 58.000 -0.059 0.000 1.232 32 F CB -0.452 38.589 39.000 0.068 0.000 0.987 32 F HN 0.129 nan 8.300 nan 0.000 0.475 33 K N 0.925 121.378 120.400 0.088 0.000 2.009 33 K HA -0.266 4.052 4.320 -0.004 0.000 0.210 33 K C 2.094 178.696 176.600 0.004 0.000 1.049 33 K CA 1.674 57.976 56.287 0.025 0.000 0.929 33 K CB -0.431 32.042 32.500 -0.047 0.000 0.714 33 K HN 0.171 nan 8.250 nan 0.000 0.440 34 N N -0.055 118.589 118.700 -0.094 0.000 2.061 34 N HA -0.199 4.538 4.740 -0.004 0.000 0.193 34 N C 1.295 176.857 175.510 0.087 0.000 1.030 34 N CA 1.471 54.474 53.050 -0.078 0.000 0.856 34 N CB -0.122 38.235 38.487 -0.217 0.000 1.023 34 N HN 0.372 nan 8.380 nan 0.000 0.424 35 W N 0.184 121.530 121.300 0.077 0.000 2.825 35 W HA 0.214 4.874 4.660 -0.000 0.000 0.243 35 W C 1.593 178.152 176.519 0.066 0.000 1.293 35 W CA 1.015 58.409 57.345 0.081 0.000 1.403 35 W CB -1.086 28.449 29.460 0.125 0.000 1.134 35 W HN 0.372 nan 8.180 nan 0.000 0.666 36 G N -0.191 108.759 108.800 0.250 0.000 2.157 36 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.239 36 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.239 36 G C -0.036 174.939 174.900 0.126 0.000 0.982 36 G CA -0.301 44.886 45.100 0.146 0.000 0.650 36 G HN 0.026 nan 8.290 nan 0.000 0.527 37 L N 0.996 122.330 121.223 0.185 0.000 2.480 37 L HA 0.430 4.768 4.340 -0.004 0.000 0.243 37 L C 1.747 178.658 176.870 0.068 0.000 1.315 37 L CA 0.181 55.092 54.840 0.117 0.000 1.231 37 L CB 0.210 42.380 42.059 0.184 0.000 1.444 37 L HN 0.207 nan 8.230 nan 0.000 0.409 38 K N 0.350 120.770 120.400 0.035 0.000 2.089 38 K HA -0.174 4.144 4.320 -0.004 0.000 0.210 38 K C 2.235 178.831 176.600 -0.007 0.000 1.048 38 K CA 1.375 57.669 56.287 0.010 0.000 0.926 38 K CB 0.033 32.529 32.500 -0.006 0.000 0.714 38 K HN 0.234 nan 8.250 nan 0.000 0.448 39 R N 0.015 120.499 120.500 -0.026 0.000 2.092 39 R HA -0.089 4.249 4.340 -0.004 0.000 0.231 39 R C 1.866 178.159 176.300 -0.012 0.000 1.119 39 R CA 1.119 57.201 56.100 -0.030 0.000 0.970 39 R CB -0.312 29.957 30.300 -0.051 0.000 0.864 39 R HN 0.158 nan 8.270 nan 0.000 0.440 40 L N 1.090 122.284 121.223 -0.048 0.000 2.109 40 L HA -0.087 4.251 4.340 -0.004 0.000 0.207 40 L C 2.065 179.000 176.870 0.108 0.000 1.086 40 L CA 1.566 56.356 54.840 -0.083 0.000 0.760 40 L CB -1.196 40.486 42.059 -0.628 0.000 0.910 40 L HN 0.214 nan 8.230 nan 0.000 0.437 41 N N -0.240 118.551 118.700 0.153 0.000 2.069 41 N HA -0.222 4.515 4.740 -0.004 0.000 0.191 41 N C 1.482 177.033 175.510 0.068 0.000 1.031 41 N CA 1.804 54.946 53.050 0.153 0.000 0.852 41 N CB -0.007 38.519 38.487 0.065 0.000 1.018 41 N HN 0.241 nan 8.380 nan 0.000 0.423 42 D N -0.546 119.861 120.400 0.012 0.000 2.097 42 D HA -0.098 4.539 4.640 -0.004 0.000 0.195 42 D C 2.053 178.347 176.300 -0.010 0.000 0.989 42 D CA 0.997 54.993 54.000 -0.007 0.000 0.827 42 D CB -0.409 40.365 40.800 -0.044 0.000 0.966 42 D HN 0.171 nan 8.370 nan 0.000 0.456 43 V N 1.484 121.330 119.914 -0.112 0.000 2.323 43 V HA -0.146 3.971 4.120 -0.004 0.000 0.244 43 V C 2.359 178.259 176.094 -0.322 0.000 1.041 43 V CA 1.364 63.457 62.300 -0.345 0.000 1.025 43 V CB -0.337 31.066 31.823 -0.699 0.000 0.656 43 V HN 0.143 nan 8.190 nan 0.000 0.451 44 E N -0.531 119.601 120.200 -0.113 0.000 2.106 44 E HA -0.232 4.115 4.350 -0.004 0.000 0.192 44 E C 2.078 178.642 176.600 -0.060 0.000 0.984 44 E CA 1.507 57.901 56.400 -0.010 0.000 0.806 44 E CB -0.281 29.645 29.700 0.378 0.000 0.750 44 E HN 0.769 nan 8.360 nan 0.000 0.458 45 Y N 1.194 121.420 120.300 -0.124 0.000 2.145 45 Y HA -0.293 4.254 4.550 -0.004 0.000 0.286 45 Y C 2.487 178.312 175.900 -0.124 0.000 1.145 45 Y CA 2.378 60.385 58.100 -0.156 0.000 1.148 45 Y CB -0.509 37.848 38.460 -0.171 0.000 0.981 45 Y HN 0.162 nan 8.280 nan 0.000 0.507 46 H N -0.009 118.966 119.070 -0.158 0.000 2.352 46 H HA -0.142 4.411 4.556 -0.004 0.000 0.299 46 H C 1.983 177.067 175.328 -0.407 0.000 1.097 46 H CA 2.175 58.066 56.048 -0.262 0.000 1.311 46 H CB -0.031 29.618 29.762 -0.189 0.000 1.377 46 H HN 0.322 nan 8.280 nan 0.000 0.504 47 E N 0.092 119.966 120.200 -0.543 0.000 2.085 47 E HA -0.204 4.144 4.350 -0.004 0.000 0.194 47 E C 2.470 178.614 176.600 -0.761 0.000 0.994 47 E CA 1.126 56.958 56.400 -0.947 0.000 0.801 47 E CB -0.734 27.976 29.700 -1.649 0.000 0.743 47 E HN 0.429 nan 8.360 nan 0.000 0.453 48 S N 0.350 115.744 115.700 -0.510 0.000 2.359 48 S HA -0.135 4.332 4.470 -0.004 0.000 0.224 48 S C 1.928 176.382 174.600 -0.244 0.000 1.035 48 S CA 0.920 59.012 58.200 -0.179 0.000 1.018 48 S CB -0.062 63.137 63.200 -0.002 0.000 0.876 48 S HN 0.095 nan 8.310 nan 0.000 0.448 49 I N 2.075 122.393 120.570 -0.420 0.000 2.226 49 I HA -0.118 4.050 4.170 -0.004 0.000 0.245 49 I C 2.102 178.000 176.117 -0.365 0.000 1.100 49 I CA 1.303 62.370 61.300 -0.388 0.000 1.374 49 I CB -1.746 35.982 38.000 -0.452 0.000 1.057 49 I HN 0.272 nan 8.210 nan 0.000 0.413 50 D N 0.996 121.113 120.400 -0.472 0.000 2.104 50 D HA -0.180 4.458 4.640 -0.004 0.000 0.194 50 D C 2.118 178.105 176.300 -0.522 0.000 0.994 50 D CA 1.140 54.862 54.000 -0.463 0.000 0.830 50 D CB -0.058 40.555 40.800 -0.311 0.000 0.959 50 D HN 0.340 nan 8.370 nan 0.000 0.452 51 E N -0.004 120.043 120.200 -0.256 0.000 2.150 51 E HA -0.094 4.253 4.350 -0.004 0.000 0.193 51 E C 2.286 178.873 176.600 -0.021 0.000 0.985 51 E CA 0.426 56.798 56.400 -0.047 0.000 0.814 51 E CB -0.321 29.467 29.700 0.146 0.000 0.752 51 E HN 0.444 nan 8.360 nan 0.000 0.466 52 M N 0.677 120.229 119.600 -0.080 0.000 2.117 52 M HA -0.155 4.322 4.480 -0.004 0.000 0.262 52 M C 2.187 178.458 176.300 -0.048 0.000 1.065 52 M CA 1.492 56.761 55.300 -0.052 0.000 1.114 52 M CB -0.301 32.246 32.600 -0.088 0.000 1.361 52 M HN -0.025 nan 8.290 nan 0.000 0.408 53 K N -0.530 119.798 120.400 -0.119 0.000 2.057 53 K HA -0.171 4.147 4.320 -0.004 0.000 0.207 53 K C 1.697 178.297 176.600 0.001 0.000 1.049 53 K CA 1.545 57.778 56.287 -0.090 0.000 0.931 53 K CB -0.446 31.965 32.500 -0.150 0.000 0.714 53 K HN 0.569 nan 8.250 nan 0.000 0.440 54 H N 0.091 119.143 119.070 -0.030 0.000 2.321 54 H HA -0.083 4.470 4.556 -0.004 0.000 0.300 54 H C 2.264 177.594 175.328 0.002 0.000 1.087 54 H CA 0.693 56.705 56.048 -0.061 0.000 1.319 54 H CB -0.004 29.787 29.762 0.047 0.000 1.379 54 H HN 0.280 nan 8.280 nan 0.000 0.501 55 A N 1.040 124.015 122.820 0.259 0.000 1.908 55 A HA -0.255 4.063 4.320 -0.004 0.000 0.218 55 A C 2.033 179.719 177.584 0.170 0.000 1.181 55 A CA 2.004 54.202 52.037 0.268 0.000 0.627 55 A CB -0.482 18.616 19.000 0.162 0.000 0.818 55 A HN 0.397 nan 8.150 nan 0.000 0.445 56 D N -0.553 119.896 120.400 0.082 0.000 2.104 56 D HA -0.162 4.476 4.640 -0.004 0.000 0.194 56 D C 2.179 178.498 176.300 0.031 0.000 0.994 56 D CA 1.427 55.454 54.000 0.045 0.000 0.830 56 D CB -0.221 40.586 40.800 0.012 0.000 0.959 56 D HN 0.460 nan 8.370 nan 0.000 0.452 57 R N -1.166 119.321 120.500 -0.022 0.000 2.081 57 R HA -0.164 4.173 4.340 -0.004 0.000 0.235 57 R C 2.472 178.734 176.300 -0.063 0.000 1.131 57 R CA 1.264 57.310 56.100 -0.089 0.000 0.960 57 R CB -0.473 29.712 30.300 -0.192 0.000 0.856 57 R HN 0.329 nan 8.270 nan 0.000 0.436 58 Y N 0.855 121.190 120.300 0.058 0.000 2.145 58 Y HA -0.185 4.363 4.550 -0.004 0.000 0.286 58 Y C 2.221 178.156 175.900 0.058 0.000 1.145 58 Y CA 1.079 59.214 58.100 0.058 0.000 1.148 58 Y CB -0.503 37.992 38.460 0.058 0.000 0.981 58 Y HN -0.017 nan 8.280 nan 0.000 0.507 59 I N -0.035 120.660 120.570 0.210 0.000 2.163 59 I HA -0.321 3.847 4.170 -0.004 0.000 0.243 59 I C 2.239 178.423 176.117 0.111 0.000 1.085 59 I CA 1.714 63.093 61.300 0.132 0.000 1.347 59 I CB -0.413 37.644 38.000 0.094 0.000 1.044 59 I HN 0.284 nan 8.210 nan 0.000 0.408 60 E N 0.074 120.329 120.200 0.092 0.000 2.106 60 E HA -0.259 4.089 4.350 -0.004 0.000 0.192 60 E C 2.218 178.895 176.600 0.129 0.000 0.984 60 E CA 0.864 57.315 56.400 0.085 0.000 0.806 60 E CB -0.055 29.670 29.700 0.042 0.000 0.750 60 E HN 0.242 nan 8.360 nan 0.000 0.458 61 R N 1.274 121.856 120.500 0.136 0.000 2.062 61 R HA -0.068 4.270 4.340 -0.004 0.000 0.231 61 R C 2.096 178.522 176.300 0.210 0.000 1.136 61 R CA 1.135 57.348 56.100 0.189 0.000 0.948 61 R CB -0.542 29.854 30.300 0.160 0.000 0.845 61 R HN 0.103 nan 8.270 nan 0.000 0.430 62 I N 0.286 120.958 120.570 0.169 0.000 2.151 62 I HA -0.313 3.854 4.170 -0.004 0.000 0.243 62 I C 1.773 177.948 176.117 0.097 0.000 1.080 62 I CA 0.955 62.329 61.300 0.123 0.000 1.339 62 I CB -0.351 37.711 38.000 0.103 0.000 1.039 62 I HN 0.173 nan 8.210 nan 0.000 0.409 63 L N -0.161 121.129 121.223 0.112 0.000 2.017 63 L HA -0.220 4.118 4.340 -0.004 0.000 0.208 63 L C 2.342 179.285 176.870 0.121 0.000 1.073 63 L CA 1.805 56.703 54.840 0.096 0.000 0.745 63 L CB -1.339 40.778 42.059 0.096 0.000 0.894 63 L HN 0.216 nan 8.230 nan 0.000 0.432 64 F N 0.144 120.112 119.950 0.030 0.000 2.126 64 F HA -0.210 4.314 4.527 -0.004 0.000 0.299 64 F C 2.069 177.885 175.800 0.027 0.000 1.096 64 F CA 1.490 59.505 58.000 0.026 0.000 1.255 64 F CB -0.338 38.677 39.000 0.026 0.000 0.997 64 F HN 0.003 nan 8.300 nan 0.000 0.479 65 L N 0.257 121.391 121.223 -0.149 0.000 2.610 65 L HA -0.008 4.330 4.340 -0.004 0.000 0.232 65 L C 0.449 177.227 176.870 -0.154 0.000 1.149 65 L CA 0.830 55.529 54.840 -0.235 0.000 0.872 65 L CB -0.777 41.256 42.059 -0.044 0.000 0.992 65 L HN 0.247 nan 8.230 nan 0.000 0.447 66 E N -0.923 119.215 120.200 -0.104 0.000 2.759 66 E HA -0.145 4.203 4.350 -0.004 0.000 0.280 66 E C 0.613 177.196 176.600 -0.030 0.000 1.009 66 E CA 0.229 56.590 56.400 -0.065 0.000 0.849 66 E CB -1.639 28.006 29.700 -0.092 0.000 1.415 66 E HN 0.611 nan 8.360 nan 0.000 0.412 67 G N -0.120 108.675 108.800 -0.008 0.000 2.613 67 G HA2 0.607 4.565 3.960 -0.004 0.000 0.303 67 G HA3 0.607 4.565 3.960 -0.004 0.000 0.303 67 G C -0.706 174.200 174.900 0.010 0.000 1.312 67 G CA -0.767 44.334 45.100 0.002 0.000 1.036 67 G HN -0.025 nan 8.290 nan 0.000 0.513 68 L N 1.563 122.790 121.223 0.007 0.000 2.295 68 L HA 0.393 4.731 4.340 -0.004 0.000 0.281 68 L C -2.060 174.818 176.870 0.012 0.000 1.018 68 L CA -2.274 52.570 54.840 0.008 0.000 0.841 68 L CB 1.059 43.117 42.059 -0.001 0.000 1.218 68 L HN 0.211 nan 8.230 nan 0.000 0.424 69 P HA 0.066 nan 4.420 nan 0.000 0.268 69 P C -0.393 176.913 177.300 0.011 0.000 1.204 69 P CA -0.052 63.064 63.100 0.026 0.000 0.768 69 P CB 0.469 32.195 31.700 0.043 0.000 0.842 70 N N 3.122 121.823 118.700 0.001 0.000 2.527 70 N HA 0.165 4.903 4.740 -0.004 0.000 0.236 70 N C -0.355 175.152 175.510 -0.006 0.000 0.999 70 N CA -0.173 52.872 53.050 -0.008 0.000 0.935 70 N CB -0.033 38.441 38.487 -0.020 0.000 1.132 70 N HN 0.137 nan 8.380 nan 0.000 0.511 71 L N 2.648 123.870 121.223 -0.003 0.000 2.728 71 L HA 0.279 4.617 4.340 -0.004 0.000 0.238 71 L C 1.834 178.698 176.870 -0.010 0.000 1.143 71 L CA 0.132 54.970 54.840 -0.003 0.000 0.937 71 L CB 0.263 42.324 42.059 0.002 0.000 1.225 71 L HN 0.504 nan 8.230 nan 0.000 0.507 72 Q N 0.103 119.896 119.800 -0.012 0.000 2.163 72 Q HA 0.025 4.363 4.340 -0.004 0.000 0.198 72 Q C -0.036 175.954 176.000 -0.017 0.000 0.954 72 Q CA 1.090 56.884 55.803 -0.014 0.000 0.851 72 Q CB 0.410 29.140 28.738 -0.014 0.000 0.928 72 Q HN 0.278 nan 8.270 nan 0.000 0.459 73 D N 0.748 121.136 120.400 -0.019 0.000 2.249 73 D HA 0.271 4.908 4.640 -0.004 0.000 0.246 73 D C -1.014 175.273 176.300 -0.021 0.000 1.114 73 D CA -0.230 53.758 54.000 -0.021 0.000 0.854 73 D CB 1.446 42.231 40.800 -0.025 0.000 1.132 73 D HN 0.124 nan 8.370 nan 0.000 0.461 74 L N 2.287 123.498 121.223 -0.021 0.000 2.343 74 L HA 0.492 4.830 4.340 -0.004 0.000 0.278 74 L C 0.544 177.402 176.870 -0.021 0.000 0.996 74 L CA -0.353 54.475 54.840 -0.021 0.000 0.831 74 L CB 1.639 43.685 42.059 -0.021 0.000 1.232 74 L HN 0.403 nan 8.230 nan 0.000 0.413 75 G N 2.971 111.759 108.800 -0.021 0.000 2.631 75 G HA2 0.090 4.048 3.960 -0.004 0.000 0.271 75 G HA3 0.090 4.048 3.960 -0.004 0.000 0.271 75 G C -0.543 174.344 174.900 -0.020 0.000 1.302 75 G CA -0.617 44.471 45.100 -0.020 0.000 1.002 75 G HN 0.645 nan 8.290 nan 0.000 0.519 76 K N -0.312 120.077 120.400 -0.018 0.000 2.339 76 K HA 0.209 4.527 4.320 -0.004 0.000 0.286 76 K C -0.515 176.071 176.600 -0.024 0.000 1.050 76 K CA -0.525 55.752 56.287 -0.017 0.000 0.956 76 K CB 0.376 32.870 32.500 -0.011 0.000 0.990 76 K HN 0.062 nan 8.250 nan 0.000 0.475 77 L N 3.597 124.803 121.223 -0.030 0.000 2.371 77 L HA 0.147 4.485 4.340 -0.004 0.000 0.272 77 L C 0.216 177.071 176.870 -0.024 0.000 1.124 77 L CA 0.232 55.045 54.840 -0.045 0.000 0.816 77 L CB 0.680 42.706 42.059 -0.055 0.000 1.129 77 L HN 0.558 nan 8.230 nan 0.000 0.448 78 N N 2.688 121.376 118.700 -0.019 0.000 2.682 78 N HA 0.262 4.999 4.740 -0.004 0.000 0.252 78 N C 0.477 176.028 175.510 0.068 0.000 1.081 78 N CA -0.332 52.731 53.050 0.022 0.000 0.844 78 N CB 0.504 39.008 38.487 0.028 0.000 1.167 78 N HN 0.373 nan 8.380 nan 0.000 0.523 79 I N 1.159 121.777 120.570 0.080 0.000 2.193 79 I HA 0.185 4.352 4.170 -0.004 0.000 0.240 79 I C 1.410 177.688 176.117 0.269 0.000 1.084 79 I CA 1.536 62.948 61.300 0.186 0.000 1.365 79 I CB -1.748 36.305 38.000 0.089 0.000 1.064 79 I HN 0.694 nan 8.210 nan 0.000 0.410 80 G N 0.976 109.857 108.800 0.135 0.000 2.733 80 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.686 80 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.686 80 G C 0.126 175.089 174.900 0.105 0.000 1.373 80 G CA -0.106 45.053 45.100 0.099 0.000 0.838 80 G HN 0.411 nan 8.290 nan 0.000 0.588 81 E N -0.236 120.030 120.200 0.110 0.000 2.514 81 E HA 0.227 4.575 4.350 -0.004 0.000 0.215 81 E C 0.373 177.099 176.600 0.210 0.000 0.946 81 E CA 0.688 57.184 56.400 0.160 0.000 1.038 81 E CB 0.583 30.347 29.700 0.107 0.000 1.069 81 E HN 0.815 nan 8.360 nan 0.000 0.503 82 D N -1.957 118.533 120.400 0.150 0.000 2.552 82 D HA 0.189 4.827 4.640 -0.004 0.000 0.239 82 D C 0.857 177.268 176.300 0.184 0.000 1.139 82 D CA -0.814 53.249 54.000 0.104 0.000 0.914 82 D CB 1.459 42.260 40.800 0.000 0.000 1.461 82 D HN -0.284 nan 8.370 nan 0.000 0.462 83 V N 0.205 120.260 119.914 0.236 0.000 2.250 83 V HA -0.300 3.817 4.120 -0.004 0.000 0.250 83 V C 2.346 178.545 176.094 0.175 0.000 1.060 83 V CA 2.429 64.947 62.300 0.363 0.000 1.030 83 V CB -0.850 31.170 31.823 0.327 0.000 0.643 83 V HN 0.804 nan 8.190 nan 0.000 0.445 84 E N -0.179 120.052 120.200 0.052 0.000 2.058 84 E HA -0.302 4.045 4.350 -0.004 0.000 0.194 84 E C 2.318 178.926 176.600 0.014 0.000 0.997 84 E CA 1.730 58.120 56.400 -0.016 0.000 0.801 84 E CB -0.129 29.537 29.700 -0.057 0.000 0.746 84 E HN 0.727 nan 8.360 nan 0.000 0.450 85 E N -0.012 120.205 120.200 0.029 0.000 2.077 85 E HA -0.217 4.131 4.350 -0.004 0.000 0.193 85 E C 2.273 178.893 176.600 0.032 0.000 0.989 85 E CA 1.809 58.228 56.400 0.031 0.000 0.800 85 E CB -0.084 29.639 29.700 0.038 0.000 0.746 85 E HN 0.412 nan 8.360 nan 0.000 0.452 86 M N -0.548 119.049 119.600 -0.005 0.000 2.200 86 M HA -0.082 4.396 4.480 -0.004 0.000 0.265 86 M C 1.974 178.268 176.300 -0.011 0.000 1.066 86 M CA 0.888 56.075 55.300 -0.189 0.000 1.127 86 M CB -0.334 31.797 32.600 -0.782 0.000 1.379 86 M HN 0.064 nan 8.290 nan 0.000 0.420 87 L N 1.103 122.385 121.223 0.098 0.000 2.046 87 L HA -0.055 4.283 4.340 -0.004 0.000 0.208 87 L C 2.765 179.701 176.870 0.109 0.000 1.077 87 L CA 1.772 56.703 54.840 0.152 0.000 0.747 87 L CB -1.032 41.073 42.059 0.077 0.000 0.896 87 L HN 0.311 nan 8.230 nan 0.000 0.432 88 R N -1.583 118.954 120.500 0.061 0.000 2.096 88 R HA -0.128 4.210 4.340 -0.004 0.000 0.235 88 R C 2.500 178.841 176.300 0.069 0.000 1.127 88 R CA 1.367 57.496 56.100 0.049 0.000 0.968 88 R CB -0.469 29.846 30.300 0.024 0.000 0.861 88 R HN 0.306 nan 8.270 nan 0.000 0.440 89 S N 0.781 116.535 115.700 0.090 0.000 2.368 89 S HA -0.143 4.325 4.470 -0.004 0.000 0.224 89 S C 1.333 175.983 174.600 0.084 0.000 1.029 89 S CA 1.422 59.680 58.200 0.096 0.000 0.988 89 S CB -0.131 63.153 63.200 0.139 0.000 0.838 89 S HN 0.211 nan 8.310 nan 0.000 0.462 90 D N 1.118 121.591 120.400 0.121 0.000 2.117 90 D HA -0.080 4.557 4.640 -0.004 0.000 0.197 90 D C 1.914 178.268 176.300 0.090 0.000 0.987 90 D CA 0.890 54.913 54.000 0.038 0.000 0.829 90 D CB -0.583 40.309 40.800 0.153 0.000 0.961 90 D HN 0.346 nan 8.370 nan 0.000 0.460 91 L N 1.176 122.478 121.223 0.131 0.000 1.989 91 L HA -0.119 4.219 4.340 -0.004 0.000 0.211 91 L C 2.202 179.126 176.870 0.090 0.000 1.071 91 L CA 2.028 56.943 54.840 0.124 0.000 0.749 91 L CB -1.005 41.112 42.059 0.096 0.000 0.890 91 L HN -0.007 nan 8.230 nan 0.000 0.431 92 A N -0.741 122.118 122.820 0.065 0.000 1.917 92 A HA -0.255 4.062 4.320 -0.004 0.000 0.219 92 A C 2.283 179.895 177.584 0.047 0.000 1.182 92 A CA 2.186 54.253 52.037 0.049 0.000 0.633 92 A CB -1.110 17.913 19.000 0.038 0.000 0.819 92 A HN 0.508 nan 8.150 nan 0.000 0.448 93 L N -0.279 120.967 121.223 0.038 0.000 2.046 93 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 93 L C 2.292 179.199 176.870 0.062 0.000 1.077 93 L CA 2.186 57.042 54.840 0.026 0.000 0.747 93 L CB -0.558 41.486 42.059 -0.025 0.000 0.896 93 L HN 0.379 nan 8.230 nan 0.000 0.432 94 E N -0.507 119.753 120.200 0.100 0.000 2.077 94 E HA -0.209 4.138 4.350 -0.004 0.000 0.193 94 E C 2.212 178.884 176.600 0.120 0.000 0.989 94 E CA 1.133 57.628 56.400 0.157 0.000 0.800 94 E CB -0.373 29.465 29.700 0.230 0.000 0.746 94 E HN 0.320 nan 8.360 nan 0.000 0.452 95 L N 1.807 123.087 121.223 0.096 0.000 2.046 95 L HA -0.176 4.162 4.340 -0.004 0.000 0.208 95 L C 1.881 178.787 176.870 0.059 0.000 1.077 95 L CA 1.675 56.559 54.840 0.073 0.000 0.747 95 L CB -0.951 41.145 42.059 0.062 0.000 0.896 95 L HN 0.022 nan 8.230 nan 0.000 0.432 96 D N -0.807 119.624 120.400 0.052 0.000 2.117 96 D HA -0.123 4.514 4.640 -0.004 0.000 0.197 96 D C 2.131 178.459 176.300 0.047 0.000 0.987 96 D CA 1.410 55.435 54.000 0.042 0.000 0.829 96 D CB -0.299 40.521 40.800 0.033 0.000 0.961 96 D HN 0.389 nan 8.370 nan 0.000 0.460 97 G N 0.675 109.511 108.800 0.060 0.000 2.408 97 G HA2 -0.131 3.827 3.960 -0.004 0.000 0.217 97 G HA3 -0.131 3.827 3.960 -0.004 0.000 0.217 97 G C 1.700 176.638 174.900 0.064 0.000 1.150 97 G CA 1.014 46.154 45.100 0.066 0.000 0.776 97 G HN 0.382 nan 8.290 nan 0.000 0.542 98 A N 0.605 123.465 122.820 0.067 0.000 1.930 98 A HA 0.051 4.369 4.320 -0.004 0.000 0.217 98 A C 2.182 179.788 177.584 0.037 0.000 1.175 98 A CA 2.016 54.085 52.037 0.053 0.000 0.627 98 A CB -0.378 18.658 19.000 0.059 0.000 0.815 98 A HN 0.378 nan 8.150 nan 0.000 0.443 99 K N 0.072 120.495 120.400 0.038 0.000 2.032 99 K HA -0.200 4.118 4.320 -0.004 0.000 0.209 99 K C 1.808 178.425 176.600 0.028 0.000 1.048 99 K CA 1.952 58.258 56.287 0.031 0.000 0.927 99 K CB -0.318 32.202 32.500 0.033 0.000 0.712 99 K HN 0.681 nan 8.250 nan 0.000 0.441 100 N N 0.327 119.049 118.700 0.036 0.000 2.166 100 N HA -0.157 4.580 4.740 -0.004 0.000 0.186 100 N C 1.891 177.407 175.510 0.010 0.000 1.019 100 N CA 0.930 54.007 53.050 0.045 0.000 0.856 100 N CB -0.070 38.449 38.487 0.052 0.000 0.993 100 N HN 0.096 nan 8.380 nan 0.000 0.426 101 L N 1.033 122.263 121.223 0.012 0.000 2.012 101 L HA -0.165 4.172 4.340 -0.004 0.000 0.210 101 L C 2.491 179.339 176.870 -0.036 0.000 1.073 101 L CA 1.287 56.127 54.840 -0.001 0.000 0.748 101 L CB -0.201 41.873 42.059 0.025 0.000 0.891 101 L HN 0.158 nan 8.230 nan 0.000 0.431 102 R N -0.574 119.913 120.500 -0.022 0.000 2.081 102 R HA -0.217 4.121 4.340 -0.004 0.000 0.235 102 R C 2.225 178.491 176.300 -0.058 0.000 1.131 102 R CA 1.647 57.731 56.100 -0.026 0.000 0.960 102 R CB -0.308 29.989 30.300 -0.004 0.000 0.856 102 R HN 0.410 nan 8.270 nan 0.000 0.436 103 E N 0.488 120.647 120.200 -0.069 0.000 2.031 103 E HA -0.200 4.147 4.350 -0.004 0.000 0.193 103 E C 1.975 178.374 176.600 -0.335 0.000 0.994 103 E CA 1.238 57.574 56.400 -0.106 0.000 0.800 103 E CB -0.047 29.646 29.700 -0.010 0.000 0.752 103 E HN 0.364 nan 8.360 nan 0.000 0.447 104 A N 0.976 123.475 122.820 -0.534 0.000 1.902 104 A HA -0.175 4.143 4.320 -0.004 0.000 0.217 104 A C 2.157 179.550 177.584 -0.319 0.000 1.181 104 A CA 1.374 52.930 52.037 -0.802 0.000 0.623 104 A CB -0.639 18.071 19.000 -0.483 0.000 0.818 104 A HN 0.325 nan 8.150 nan 0.000 0.443 105 I N -0.326 120.146 120.570 -0.164 0.000 2.226 105 I HA -0.198 3.970 4.170 -0.004 0.000 0.245 105 I C 2.693 178.767 176.117 -0.072 0.000 1.100 105 I CA 1.122 62.376 61.300 -0.078 0.000 1.374 105 I CB -0.580 37.396 38.000 -0.039 0.000 1.057 105 I HN 0.392 nan 8.210 nan 0.000 0.413 106 G N -0.132 108.626 108.800 -0.071 0.000 2.418 106 G HA2 -0.328 3.629 3.960 -0.004 0.000 0.217 106 G HA3 -0.328 3.629 3.960 -0.004 0.000 0.217 106 G C 1.644 176.510 174.900 -0.056 0.000 1.158 106 G CA 0.772 45.844 45.100 -0.045 0.000 0.771 106 G HN 0.378 nan 8.290 nan 0.000 0.545 107 Y N 1.901 122.098 120.300 -0.172 0.000 2.184 107 Y HA 0.136 4.684 4.550 -0.004 0.000 0.290 107 Y C 2.919 178.747 175.900 -0.119 0.000 1.129 107 Y CA 1.191 59.217 58.100 -0.124 0.000 1.144 107 Y CB -0.428 37.971 38.460 -0.102 0.000 0.995 107 Y HN 0.243 nan 8.280 nan 0.000 0.513 108 A N 0.012 122.719 122.820 -0.188 0.000 1.917 108 A HA -0.304 4.013 4.320 -0.004 0.000 0.219 108 A C 1.932 179.295 177.584 -0.369 0.000 1.182 108 A CA 2.280 54.177 52.037 -0.232 0.000 0.633 108 A CB -1.262 17.690 19.000 -0.079 0.000 0.819 108 A HN 0.642 nan 8.150 nan 0.000 0.448 109 D N -0.333 119.905 120.400 -0.270 0.000 2.123 109 D HA -0.165 4.473 4.640 -0.004 0.000 0.196 109 D C 2.266 178.306 176.300 -0.434 0.000 0.992 109 D CA 2.033 55.888 54.000 -0.241 0.000 0.833 109 D CB -0.011 40.761 40.800 -0.048 0.000 0.954 109 D HN 0.532 nan 8.370 nan 0.000 0.455 110 S N -0.588 114.847 115.700 -0.443 0.000 2.453 110 S HA -0.109 4.359 4.470 -0.004 0.000 0.231 110 S C 1.856 176.078 174.600 -0.629 0.000 1.005 110 S CA 0.967 58.888 58.200 -0.465 0.000 0.949 110 S CB -0.218 62.797 63.200 -0.309 0.000 0.774 110 S HN 0.258 nan 8.310 nan 0.000 0.510 111 V N -2.411 117.089 119.914 -0.691 0.000 3.542 111 V HA 0.448 4.566 4.120 -0.004 0.000 0.296 111 V C 0.354 176.212 176.094 -0.394 0.000 1.364 111 V CA 0.036 62.044 62.300 -0.487 0.000 1.118 111 V CB -2.050 29.525 31.823 -0.414 0.000 0.972 111 V HN 0.583 nan 8.190 nan 0.000 0.430 112 H N -0.837 117.911 119.070 -0.537 0.000 2.992 112 H HA -0.155 4.399 4.556 -0.004 0.000 0.266 112 H C 0.358 175.164 175.328 -0.870 0.000 1.200 112 H CA 1.055 56.545 56.048 -0.929 0.000 1.135 112 H CB -1.744 27.790 29.762 -0.380 0.000 1.282 112 H HN 0.628 nan 8.280 nan 0.000 0.351 113 D N 0.204 120.291 120.400 -0.522 0.000 2.558 113 D HA 0.059 4.696 4.640 -0.004 0.000 0.221 113 D C 0.521 176.692 176.300 -0.216 0.000 1.143 113 D CA -0.118 53.732 54.000 -0.249 0.000 1.010 113 D CB -0.262 40.475 40.800 -0.104 0.000 1.068 113 D HN 0.363 nan 8.370 nan 0.000 0.511 114 Y N 1.011 121.336 120.300 0.042 0.000 2.395 114 Y HA -0.080 4.468 4.550 -0.004 0.000 0.293 114 Y C 2.266 178.180 175.900 0.025 0.000 1.123 114 Y CA 0.409 58.524 58.100 0.025 0.000 1.227 114 Y CB -0.379 38.101 38.460 0.033 0.000 1.012 114 Y HN 0.318 nan 8.280 nan 0.000 0.552 115 V N -1.532 118.479 119.914 0.161 0.000 2.488 115 V HA -0.159 3.959 4.120 -0.004 0.000 0.246 115 V C 1.987 178.127 176.094 0.076 0.000 1.046 115 V CA 2.159 64.522 62.300 0.105 0.000 1.053 115 V CB -0.526 31.347 31.823 0.084 0.000 0.679 115 V HN 0.325 nan 8.190 nan 0.000 0.458 116 S N 0.480 116.229 115.700 0.082 0.000 2.370 116 S HA -0.230 4.237 4.470 -0.004 0.000 0.226 116 S C 1.999 176.634 174.600 0.058 0.000 1.033 116 S CA 2.133 60.380 58.200 0.080 0.000 1.011 116 S CB -0.573 62.685 63.200 0.098 0.000 0.852 116 S HN 0.755 nan 8.310 nan 0.000 0.457 117 R N 1.326 121.855 120.500 0.049 0.000 2.083 117 R HA -0.186 4.151 4.340 -0.004 0.000 0.237 117 R C 1.990 178.314 176.300 0.040 0.000 1.137 117 R CA 2.087 58.212 56.100 0.043 0.000 0.951 117 R CB -0.546 29.793 30.300 0.066 0.000 0.851 117 R HN 0.366 nan 8.270 nan 0.000 0.434 118 D N -0.148 120.284 120.400 0.054 0.000 2.104 118 D HA -0.241 4.397 4.640 -0.004 0.000 0.194 118 D C 2.075 178.372 176.300 -0.005 0.000 0.994 118 D CA 1.811 55.828 54.000 0.028 0.000 0.830 118 D CB -0.068 40.754 40.800 0.037 0.000 0.959 118 D HN 0.310 nan 8.370 nan 0.000 0.452 119 M N -0.499 119.093 119.600 -0.013 0.000 2.080 119 M HA -0.212 4.266 4.480 -0.004 0.000 0.260 119 M C 1.983 178.230 176.300 -0.089 0.000 1.068 119 M CA 1.500 56.764 55.300 -0.060 0.000 1.109 119 M CB -0.132 32.427 32.600 -0.067 0.000 1.342 119 M HN 0.134 nan 8.290 nan 0.000 0.405 120 M N -0.085 119.491 119.600 -0.039 0.000 2.229 120 M HA -0.157 4.321 4.480 -0.004 0.000 0.264 120 M C 1.978 178.254 176.300 -0.040 0.000 1.063 120 M CA 1.372 56.660 55.300 -0.021 0.000 1.114 120 M CB -0.409 32.220 32.600 0.049 0.000 1.387 120 M HN 0.360 nan 8.290 nan 0.000 0.420 121 I N -0.049 120.503 120.570 -0.029 0.000 2.315 121 I HA -0.249 3.918 4.170 -0.004 0.000 0.248 121 I C 2.172 178.260 176.117 -0.047 0.000 1.117 121 I CA 1.271 62.554 61.300 -0.028 0.000 1.404 121 I CB -0.362 37.631 38.000 -0.011 0.000 1.071 121 I HN 0.315 nan 8.210 nan 0.000 0.419 122 E N 0.945 121.110 120.200 -0.059 0.000 2.077 122 E HA -0.213 4.134 4.350 -0.004 0.000 0.193 122 E C 2.303 178.835 176.600 -0.113 0.000 0.989 122 E CA 1.339 57.700 56.400 -0.066 0.000 0.800 122 E CB -0.090 29.575 29.700 -0.059 0.000 0.746 122 E HN 0.484 nan 8.360 nan 0.000 0.452 123 I N 0.731 121.179 120.570 -0.203 0.000 2.226 123 I HA -0.252 3.916 4.170 -0.004 0.000 0.245 123 I C 2.450 178.407 176.117 -0.268 0.000 1.100 123 I CA 0.496 61.546 61.300 -0.417 0.000 1.374 123 I CB -0.118 37.550 38.000 -0.554 0.000 1.057 123 I HN 0.136 nan 8.210 nan 0.000 0.413 124 L N 1.021 122.165 121.223 -0.131 0.000 2.083 124 L HA -0.191 4.146 4.340 -0.004 0.000 0.209 124 L C 2.600 179.440 176.870 -0.050 0.000 1.083 124 L CA 1.733 56.536 54.840 -0.062 0.000 0.752 124 L CB -0.690 41.352 42.059 -0.028 0.000 0.899 124 L HN 0.094 nan 8.230 nan 0.000 0.433 125 R N -0.577 119.893 120.500 -0.051 0.000 2.091 125 R HA -0.189 4.149 4.340 -0.004 0.000 0.238 125 R C 1.872 178.145 176.300 -0.045 0.000 1.136 125 R CA 1.956 58.038 56.100 -0.031 0.000 0.959 125 R CB -0.308 29.979 30.300 -0.023 0.000 0.856 125 R HN 0.420 nan 8.270 nan 0.000 0.437 126 D N 0.351 120.706 120.400 -0.074 0.000 2.117 126 D HA -0.156 4.482 4.640 -0.004 0.000 0.197 126 D C 1.859 177.966 176.300 -0.323 0.000 0.987 126 D CA 1.090 55.010 54.000 -0.133 0.000 0.829 126 D CB -0.170 40.640 40.800 0.017 0.000 0.961 126 D HN 0.277 nan 8.370 nan 0.000 0.460 127 E N 0.938 121.027 120.200 -0.184 0.000 2.077 127 E HA -0.146 4.202 4.350 -0.004 0.000 0.193 127 E C 1.984 178.601 176.600 0.029 0.000 0.989 127 E CA 0.632 56.987 56.400 -0.076 0.000 0.800 127 E CB -0.273 29.453 29.700 0.044 0.000 0.746 127 E HN 0.532 nan 8.360 nan 0.000 0.452 128 E N 0.146 120.358 120.200 0.020 0.000 2.150 128 E HA -0.091 4.256 4.350 -0.004 0.000 0.193 128 E C 2.103 178.759 176.600 0.094 0.000 0.985 128 E CA 0.797 57.235 56.400 0.063 0.000 0.814 128 E CB -0.172 29.552 29.700 0.041 0.000 0.752 128 E HN 0.295 nan 8.360 nan 0.000 0.466 129 G N 0.490 109.328 108.800 0.063 0.000 2.402 129 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.216 129 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.216 129 G C 1.116 176.183 174.900 0.278 0.000 1.162 129 G CA 0.837 46.014 45.100 0.128 0.000 0.777 129 G HN 0.353 nan 8.290 nan 0.000 0.539 130 H N 0.059 119.248 119.070 0.197 0.000 2.321 130 H HA 0.001 4.555 4.556 -0.004 0.000 0.300 130 H C 2.665 178.182 175.328 0.316 0.000 1.087 130 H CA 0.810 57.016 56.048 0.263 0.000 1.319 130 H CB 0.031 29.948 29.762 0.259 0.000 1.379 130 H HN 0.292 nan 8.280 nan 0.000 0.501 131 I N 0.716 121.501 120.570 0.359 0.000 2.163 131 I HA -0.292 3.876 4.170 -0.004 0.000 0.243 131 I C 2.413 178.657 176.117 0.212 0.000 1.085 131 I CA 1.464 62.915 61.300 0.252 0.000 1.347 131 I CB -0.186 37.917 38.000 0.172 0.000 1.044 131 I HN 0.271 nan 8.210 nan 0.000 0.408 132 D N -0.060 120.463 120.400 0.204 0.000 2.123 132 D HA -0.272 4.365 4.640 -0.004 0.000 0.196 132 D C 1.919 178.330 176.300 0.184 0.000 0.992 132 D CA 1.328 55.426 54.000 0.163 0.000 0.833 132 D CB -0.226 40.666 40.800 0.153 0.000 0.954 132 D HN 0.410 nan 8.370 nan 0.000 0.455 133 W N 0.373 121.742 121.300 0.116 0.000 2.355 133 W HA -0.147 4.512 4.660 -0.002 0.000 0.309 133 W C 1.961 178.546 176.519 0.109 0.000 1.206 133 W CA 0.844 58.253 57.345 0.107 0.000 1.284 133 W CB -0.455 29.073 29.460 0.114 0.000 1.145 133 W HN -0.021 nan 8.180 nan 0.000 0.502 134 L N 1.036 122.338 121.223 0.133 0.000 1.989 134 L HA -0.219 4.119 4.340 -0.004 0.000 0.211 134 L C 2.309 179.092 176.870 -0.145 0.000 1.071 134 L CA 2.152 56.959 54.840 -0.054 0.000 0.749 134 L CB -1.790 40.384 42.059 0.192 0.000 0.890 134 L HN 0.166 nan 8.230 nan 0.000 0.431 135 E N -1.147 119.027 120.200 -0.043 0.000 2.085 135 E HA -0.215 4.133 4.350 -0.004 0.000 0.194 135 E C 1.971 178.502 176.600 -0.114 0.000 0.994 135 E CA 1.859 58.226 56.400 -0.055 0.000 0.801 135 E CB -0.144 29.555 29.700 -0.002 0.000 0.743 135 E HN 0.498 nan 8.360 nan 0.000 0.453 136 T N 1.269 115.739 114.554 -0.140 0.000 2.708 136 T HA -0.142 4.206 4.350 -0.004 0.000 0.266 136 T C 1.628 176.192 174.700 -0.227 0.000 1.037 136 T CA 1.069 63.077 62.100 -0.153 0.000 1.146 136 T CB -0.143 68.656 68.868 -0.116 0.000 0.865 136 T HN 0.098 nan 8.240 nan 0.000 0.435 137 E N 1.194 121.149 120.200 -0.408 0.000 2.058 137 E HA -0.047 4.300 4.350 -0.004 0.000 0.194 137 E C 2.354 178.726 176.600 -0.380 0.000 0.997 137 E CA 0.835 56.995 56.400 -0.400 0.000 0.801 137 E CB -0.599 28.692 29.700 -0.683 0.000 0.746 137 E HN 0.454 nan 8.360 nan 0.000 0.450 138 L N 1.154 122.185 121.223 -0.319 0.000 2.042 138 L HA -0.217 4.120 4.340 -0.004 0.000 0.210 138 L C 2.087 178.822 176.870 -0.224 0.000 1.076 138 L CA 1.234 55.915 54.840 -0.265 0.000 0.749 138 L CB -0.356 41.605 42.059 -0.163 0.000 0.893 138 L HN 0.007 nan 8.230 nan 0.000 0.432 139 D N -0.081 120.219 120.400 -0.167 0.000 2.144 139 D HA -0.132 4.506 4.640 -0.004 0.000 0.200 139 D C 2.398 178.628 176.300 -0.118 0.000 0.978 139 D CA 1.024 54.953 54.000 -0.118 0.000 0.833 139 D CB -0.117 40.635 40.800 -0.080 0.000 0.961 139 D HN 0.248 nan 8.370 nan 0.000 0.470 140 L N 0.459 121.605 121.223 -0.129 0.000 2.083 140 L HA -0.138 4.200 4.340 -0.004 0.000 0.209 140 L C 2.442 179.241 176.870 -0.118 0.000 1.083 140 L CA 0.653 55.455 54.840 -0.065 0.000 0.752 140 L CB -0.296 41.792 42.059 0.049 0.000 0.899 140 L HN 0.048 nan 8.230 nan 0.000 0.433 141 I N -0.691 119.654 120.570 -0.375 0.000 2.208 141 I HA -0.307 3.861 4.170 -0.004 0.000 0.245 141 I C 2.659 178.670 176.117 -0.177 0.000 1.097 141 I CA 1.175 62.222 61.300 -0.423 0.000 1.363 141 I CB -0.337 37.310 38.000 -0.589 0.000 1.051 141 I HN 0.380 nan 8.210 nan 0.000 0.413 142 Q N 0.779 120.491 119.800 -0.146 0.000 2.123 142 Q HA -0.133 4.204 4.340 -0.004 0.000 0.199 142 Q C 2.160 178.127 176.000 -0.054 0.000 0.966 142 Q CA 1.335 57.086 55.803 -0.088 0.000 0.845 142 Q CB -0.190 28.500 28.738 -0.079 0.000 0.907 142 Q HN 0.520 nan 8.270 nan 0.000 0.439 143 K N 0.554 120.926 120.400 -0.048 0.000 2.062 143 K HA 0.006 4.324 4.320 -0.004 0.000 0.205 143 K C 2.099 178.695 176.600 -0.007 0.000 1.051 143 K CA 1.356 57.628 56.287 -0.024 0.000 0.941 143 K CB -0.019 32.470 32.500 -0.019 0.000 0.719 143 K HN 0.246 nan 8.250 nan 0.000 0.440 144 M N -1.433 118.171 119.600 0.007 0.000 2.441 144 M HA 0.268 4.746 4.480 -0.004 0.000 0.244 144 M C 0.315 176.631 176.300 0.026 0.000 1.122 144 M CA 0.459 55.775 55.300 0.026 0.000 1.041 144 M CB 0.747 33.380 32.600 0.055 0.000 1.438 144 M HN 0.057 nan 8.290 nan 0.000 0.484 145 G N 1.880 110.686 108.800 0.010 0.000 2.712 145 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.686 145 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.686 145 G C -0.368 174.554 174.900 0.035 0.000 1.321 145 G CA -0.256 44.847 45.100 0.005 0.000 0.813 145 G HN 0.381 nan 8.290 nan 0.000 0.599 146 L N 0.492 121.725 121.223 0.017 0.000 2.056 146 L HA 0.033 4.371 4.340 -0.004 0.000 0.207 146 L C 2.841 179.760 176.870 0.082 0.000 1.078 146 L CA 2.963 57.831 54.840 0.046 0.000 0.749 146 L CB -0.742 41.317 42.059 -0.001 0.000 0.901 146 L HN 0.788 nan 8.230 nan 0.000 0.433 147 Q N -0.394 119.429 119.800 0.037 0.000 2.030 147 Q HA -0.249 4.089 4.340 -0.004 0.000 0.204 147 Q C 2.107 178.125 176.000 0.029 0.000 0.986 147 Q CA 2.224 58.041 55.803 0.023 0.000 0.843 147 Q CB -0.423 28.318 28.738 0.005 0.000 0.904 147 Q HN 0.691 nan 8.270 nan 0.000 0.420 148 N N -0.436 118.286 118.700 0.038 0.000 2.120 148 N HA -0.200 4.537 4.740 -0.004 0.000 0.188 148 N C 1.744 177.278 175.510 0.041 0.000 1.024 148 N CA 0.868 53.937 53.050 0.031 0.000 0.852 148 N CB -0.154 38.353 38.487 0.033 0.000 1.003 148 N HN 0.208 nan 8.380 nan 0.000 0.424 149 Y N 1.543 121.822 120.300 -0.034 0.000 2.128 149 Y HA -0.195 4.352 4.550 -0.005 0.000 0.284 149 Y C 1.997 177.874 175.900 -0.039 0.000 1.154 149 Y CA 1.224 59.299 58.100 -0.042 0.000 1.149 149 Y CB -0.278 38.151 38.460 -0.053 0.000 0.976 149 Y HN -0.003 nan 8.280 nan 0.000 0.505 150 L N 0.780 122.012 121.223 0.016 0.000 2.046 150 L HA -0.246 4.092 4.340 -0.004 0.000 0.208 150 L C 2.610 179.421 176.870 -0.098 0.000 1.077 150 L CA 2.017 56.827 54.840 -0.050 0.000 0.747 150 L CB -1.576 40.496 42.059 0.021 0.000 0.896 150 L HN 0.416 nan 8.230 nan 0.000 0.432 151 Q N -0.613 119.147 119.800 -0.067 0.000 2.135 151 Q HA -0.194 4.143 4.340 -0.004 0.000 0.204 151 Q C 1.914 177.857 176.000 -0.094 0.000 0.981 151 Q CA 1.744 57.511 55.803 -0.061 0.000 0.856 151 Q CB 0.009 28.726 28.738 -0.036 0.000 0.902 151 Q HN 0.496 nan 8.270 nan 0.000 0.425 152 A N 0.026 122.755 122.820 -0.151 0.000 2.209 152 A HA -0.085 4.233 4.320 -0.004 0.000 0.212 152 A C 1.537 178.998 177.584 -0.205 0.000 1.158 152 A CA 0.627 52.562 52.037 -0.172 0.000 0.742 152 A CB 0.042 18.923 19.000 -0.199 0.000 0.790 152 A HN 0.362 nan 8.150 nan 0.000 0.472 153 Q N -0.532 119.130 119.800 -0.230 0.000 2.356 153 Q HA 0.139 4.477 4.340 -0.004 0.000 0.205 153 Q C 1.775 177.720 176.000 -0.091 0.000 0.901 153 Q CA 0.679 56.365 55.803 -0.195 0.000 0.938 153 Q CB -0.300 28.290 28.738 -0.248 0.000 1.081 153 Q HN 0.955 nan 8.270 nan 0.000 0.517 154 I N -1.034 119.497 120.570 -0.065 0.000 2.761 154 I HA 0.027 4.195 4.170 -0.004 0.000 0.261 154 I C 0.410 176.514 176.117 -0.022 0.000 1.198 154 I CA 0.204 61.489 61.300 -0.025 0.000 1.482 154 I CB 0.062 38.054 38.000 -0.012 0.000 1.100 154 I HN -0.064 nan 8.210 nan 0.000 0.445 155 R N 2.761 123.241 120.500 -0.033 0.000 2.494 155 R HA 0.436 4.774 4.340 -0.004 0.000 0.305 155 R C -0.612 175.668 176.300 -0.032 0.000 0.959 155 R CA -0.665 55.418 56.100 -0.027 0.000 0.864 155 R CB 1.221 31.506 30.300 -0.024 0.000 1.159 155 R HN 0.253 nan 8.270 nan 0.000 0.446 156 E N 2.361 122.544 120.200 -0.029 0.000 2.415 156 E HA -0.034 4.314 4.350 -0.004 0.000 0.262 156 E C -0.832 175.750 176.600 -0.030 0.000 1.038 156 E CA -0.312 56.069 56.400 -0.032 0.000 0.921 156 E CB 0.900 30.580 29.700 -0.034 0.000 0.950 156 E HN 0.639 nan 8.360 nan 0.000 0.438 157 E N 1.486 121.667 120.200 -0.031 0.000 2.283 157 E HA 0.226 4.573 4.350 -0.004 0.000 0.278 157 E C 0.194 176.776 176.600 -0.029 0.000 1.027 157 E CA -0.410 55.974 56.400 -0.026 0.000 0.843 157 E CB 0.927 30.616 29.700 -0.019 0.000 1.062 157 E HN 0.614 nan 8.360 nan 0.000 0.401 158 G N 0.000 108.786 108.800 -0.024 0.000 5.446 158 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 158 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 158 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925