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 1fz3_1_E DATA FIRST_RESID 3 DATA SEQUENCE KLGIHSNDTR DAWVNKIAQL NTLEKAAEML KQFRMDHTTP FRNSYELDND DATA SEQUENCE YLWIEAKLEE KVAVLKARAF NEVDFRHKTA FGEDAKSVLD GTVAKMNAAK DATA SEQUENCE DKWEAEKIHI GFRQAYKPPI MPVNYFLDGE RQLGTRLMEL RNLNYYDTPL DATA SEQUENCE EELRKQRGVR VVHLQS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.589 176.600 -0.018 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 3 K CB 0.000 32.492 32.500 -0.012 0.000 1.064 4 L N 2.297 123.506 121.223 -0.024 0.000 3.122 4 L HA 0.324 4.664 4.340 -0.000 0.000 0.274 4 L C 1.155 177.995 176.870 -0.049 0.000 1.222 4 L CA -0.543 54.280 54.840 -0.029 0.000 1.028 4 L CB 0.950 42.997 42.059 -0.019 0.000 1.386 4 L HN 0.644 nan 8.230 nan 0.000 0.578 5 G N 0.293 109.058 108.800 -0.059 0.000 2.825 5 G HA2 0.083 4.043 3.960 -0.000 0.000 0.241 5 G HA3 0.083 4.043 3.960 -0.000 0.000 0.241 5 G C 0.944 175.764 174.900 -0.133 0.000 1.239 5 G CA -0.148 44.904 45.100 -0.081 0.000 0.859 5 G HN 0.119 nan 8.290 nan 0.000 0.598 6 I N -0.415 120.045 120.570 -0.184 0.000 2.235 6 I HA -0.062 4.108 4.170 -0.000 0.000 0.241 6 I C 2.137 177.997 176.117 -0.427 0.000 1.085 6 I CA 0.892 62.000 61.300 -0.320 0.000 1.378 6 I CB -0.136 37.601 38.000 -0.438 0.000 1.076 6 I HN 0.480 nan 8.210 nan 0.000 0.415 7 H N -1.218 117.750 119.070 -0.171 0.000 2.562 7 H HA 0.284 4.840 4.556 -0.000 0.000 0.267 7 H C 0.443 175.557 175.328 -0.357 0.000 0.959 7 H CA 0.341 56.235 56.048 -0.257 0.000 1.204 7 H CB 0.714 30.379 29.762 -0.162 0.000 1.430 7 H HN 0.112 nan 8.280 nan 0.000 0.545 8 S N 0.962 116.562 115.700 -0.166 0.000 2.668 8 S HA 0.439 4.909 4.470 -0.000 0.000 0.277 8 S C -1.127 173.391 174.600 -0.137 0.000 1.170 8 S CA -0.801 57.287 58.200 -0.186 0.000 0.994 8 S CB 0.784 63.926 63.200 -0.097 0.000 1.051 8 S HN 0.644 nan 8.310 nan 0.000 0.484 9 N N 2.232 120.850 118.700 -0.138 0.000 3.106 9 N HA 0.423 5.163 4.740 -0.000 0.000 0.253 9 N C -0.418 175.073 175.510 -0.032 0.000 1.506 9 N CA -0.769 52.237 53.050 -0.074 0.000 0.876 9 N CB 0.018 38.461 38.487 -0.073 0.000 1.452 9 N HN 0.206 nan 8.380 nan 0.000 0.542 10 D N -0.496 119.903 120.400 -0.003 0.000 2.178 10 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 10 D C 1.067 177.405 176.300 0.064 0.000 0.980 10 D CA 1.685 55.699 54.000 0.024 0.000 0.842 10 D CB -0.415 40.397 40.800 0.021 0.000 0.948 10 D HN 0.644 nan 8.370 nan 0.000 0.472 11 T N 1.036 115.639 114.554 0.082 0.000 2.674 11 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 11 T C 2.039 176.899 174.700 0.268 0.000 1.039 11 T CA 0.926 63.134 62.100 0.180 0.000 1.150 11 T CB -0.034 68.932 68.868 0.163 0.000 0.864 11 T HN 0.149 nan 8.240 nan 0.000 0.427 12 R N 0.940 121.527 120.500 0.145 0.000 2.081 12 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 12 R C 2.271 178.723 176.300 0.254 0.000 1.131 12 R CA 1.497 57.706 56.100 0.181 0.000 0.960 12 R CB -0.335 29.805 30.300 -0.267 0.000 0.856 12 R HN 0.392 nan 8.270 nan 0.000 0.436 13 D N 0.676 121.153 120.400 0.129 0.000 2.097 13 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 13 D C 1.883 178.260 176.300 0.128 0.000 0.989 13 D CA 1.557 55.629 54.000 0.121 0.000 0.827 13 D CB -0.336 40.499 40.800 0.058 0.000 0.966 13 D HN 0.222 nan 8.370 nan 0.000 0.456 14 A N 0.408 123.291 122.820 0.106 0.000 1.892 14 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 14 A C 2.151 179.724 177.584 -0.018 0.000 1.188 14 A CA 1.489 53.535 52.037 0.016 0.000 0.631 14 A CB -1.303 17.682 19.000 -0.024 0.000 0.822 14 A HN 0.311 nan 8.150 nan 0.000 0.447 15 W N -0.616 120.738 121.300 0.091 0.000 2.467 15 W HA -0.019 4.641 4.660 -0.000 0.000 0.275 15 W C 2.212 178.766 176.519 0.057 0.000 1.239 15 W CA 1.105 58.498 57.345 0.081 0.000 1.266 15 W CB -0.297 29.223 29.460 0.100 0.000 1.112 15 W HN 0.131 nan 8.180 nan 0.000 0.576 16 V N 0.879 120.968 119.914 0.291 0.000 2.427 16 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 16 V C 2.028 178.178 176.094 0.093 0.000 1.051 16 V CA 1.811 64.222 62.300 0.185 0.000 1.048 16 V CB -0.694 31.253 31.823 0.207 0.000 0.666 16 V HN 0.216 nan 8.190 nan 0.000 0.456 17 N N 0.390 119.126 118.700 0.061 0.000 2.106 17 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 17 N C 1.886 177.384 175.510 -0.021 0.000 1.029 17 N CA 1.407 54.462 53.050 0.009 0.000 0.848 17 N CB -0.312 38.167 38.487 -0.013 0.000 1.007 17 N HN 0.492 nan 8.380 nan 0.000 0.423 18 K N 1.168 121.530 120.400 -0.063 0.000 2.097 18 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 18 K C 2.003 178.595 176.600 -0.014 0.000 1.049 18 K CA 0.816 57.041 56.287 -0.102 0.000 0.933 18 K CB -0.067 32.253 32.500 -0.300 0.000 0.717 18 K HN 0.087 nan 8.250 nan 0.000 0.442 19 I N 0.917 121.514 120.570 0.046 0.000 2.315 19 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 19 I C 2.315 178.437 176.117 0.008 0.000 1.117 19 I CA 0.939 62.265 61.300 0.044 0.000 1.404 19 I CB -0.311 37.714 38.000 0.042 0.000 1.071 19 I HN 0.215 nan 8.210 nan 0.000 0.419 20 A N -0.121 122.703 122.820 0.006 0.000 2.125 20 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 20 A C 1.901 179.481 177.584 -0.008 0.000 1.156 20 A CA 1.240 53.276 52.037 -0.003 0.000 0.671 20 A CB -0.240 18.761 19.000 0.002 0.000 0.794 20 A HN 0.376 nan 8.150 nan 0.000 0.459 21 Q N -0.679 119.115 119.800 -0.009 0.000 2.246 21 Q HA 0.302 4.642 4.340 -0.000 0.000 0.202 21 Q C -0.400 175.596 176.000 -0.006 0.000 0.883 21 Q CA 0.241 56.037 55.803 -0.011 0.000 0.952 21 Q CB 0.104 28.832 28.738 -0.018 0.000 1.078 21 Q HN 0.613 nan 8.270 nan 0.000 0.493 22 L N 2.288 123.507 121.223 -0.005 0.000 2.315 22 L HA 0.218 4.558 4.340 -0.000 0.000 0.278 22 L C 0.484 177.346 176.870 -0.014 0.000 1.088 22 L CA -0.360 54.477 54.840 -0.005 0.000 0.899 22 L CB 0.250 42.307 42.059 -0.003 0.000 1.277 22 L HN 0.108 nan 8.230 nan 0.000 0.431 23 N N -0.218 118.476 118.700 -0.010 0.000 2.280 23 N HA -0.001 4.739 4.740 -0.000 0.000 0.192 23 N C 0.334 175.836 175.510 -0.012 0.000 1.109 23 N CA -0.213 52.829 53.050 -0.012 0.000 0.855 23 N CB 0.483 38.965 38.487 -0.008 0.000 0.974 23 N HN 0.490 nan 8.380 nan 0.000 0.482 24 T N -3.323 111.224 114.554 -0.011 0.000 2.900 24 T HA 0.362 4.711 4.350 -0.000 0.000 0.295 24 T C 0.594 175.280 174.700 -0.024 0.000 1.044 24 T CA -0.993 61.102 62.100 -0.008 0.000 0.995 24 T CB 1.687 70.561 68.868 0.009 0.000 1.072 24 T HN -0.054 nan 8.240 nan 0.000 0.473 25 L N 1.770 122.970 121.223 -0.040 0.000 1.971 25 L HA -0.003 4.337 4.340 -0.000 0.000 0.215 25 L C 2.585 179.417 176.870 -0.063 0.000 1.072 25 L CA 2.425 57.213 54.840 -0.086 0.000 0.758 25 L CB -0.883 41.101 42.059 -0.125 0.000 0.889 25 L HN 1.012 nan 8.230 nan 0.000 0.433 26 E N -0.570 119.629 120.200 -0.000 0.000 2.070 26 E HA -0.330 4.020 4.350 -0.000 0.000 0.197 26 E C 2.317 178.957 176.600 0.068 0.000 1.004 26 E CA 1.819 58.253 56.400 0.055 0.000 0.805 26 E CB -0.200 29.558 29.700 0.096 0.000 0.744 26 E HN 0.539 nan 8.360 nan 0.000 0.451 27 K N -0.175 120.253 120.400 0.046 0.000 2.057 27 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 27 K C 2.053 178.680 176.600 0.045 0.000 1.050 27 K CA 1.133 57.452 56.287 0.052 0.000 0.935 27 K CB -0.179 32.343 32.500 0.036 0.000 0.715 27 K HN 0.177 nan 8.250 nan 0.000 0.439 28 A N 1.032 123.856 122.820 0.006 0.000 1.877 28 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 28 A C 2.321 179.888 177.584 -0.029 0.000 1.186 28 A CA 1.886 53.914 52.037 -0.014 0.000 0.620 28 A CB -0.831 18.137 19.000 -0.053 0.000 0.822 28 A HN 0.474 nan 8.150 nan 0.000 0.443 29 A N -0.424 122.346 122.820 -0.084 0.000 1.933 29 A HA -0.130 4.189 4.320 -0.000 0.000 0.218 29 A C 1.969 179.599 177.584 0.077 0.000 1.175 29 A CA 2.124 54.053 52.037 -0.179 0.000 0.628 29 A CB -0.441 18.235 19.000 -0.540 0.000 0.814 29 A HN 0.530 nan 8.150 nan 0.000 0.444 30 E N -0.275 120.054 120.200 0.216 0.000 2.106 30 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 30 E C 1.930 178.642 176.600 0.186 0.000 0.984 30 E CA 1.585 58.155 56.400 0.284 0.000 0.806 30 E CB -0.373 29.451 29.700 0.208 0.000 0.750 30 E HN 0.602 nan 8.360 nan 0.000 0.458 31 M N -0.519 119.169 119.600 0.147 0.000 2.175 31 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 31 M C 1.852 178.272 176.300 0.201 0.000 1.063 31 M CA 1.092 56.498 55.300 0.177 0.000 1.119 31 M CB -0.036 32.662 32.600 0.164 0.000 1.377 31 M HN 0.332 nan 8.290 nan 0.000 0.415 32 L N 0.681 121.977 121.223 0.122 0.000 2.056 32 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 32 L C 2.215 179.175 176.870 0.150 0.000 1.078 32 L CA 2.008 56.900 54.840 0.088 0.000 0.749 32 L CB -0.779 41.266 42.059 -0.023 0.000 0.901 32 L HN 0.313 nan 8.230 nan 0.000 0.433 33 K N -1.109 119.384 120.400 0.155 0.000 2.057 33 K HA -0.238 4.082 4.320 -0.000 0.000 0.206 33 K C 2.245 178.905 176.600 0.100 0.000 1.050 33 K CA 1.402 57.767 56.287 0.130 0.000 0.935 33 K CB -0.159 32.454 32.500 0.189 0.000 0.715 33 K HN 0.339 nan 8.250 nan 0.000 0.439 34 Q N 0.211 120.087 119.800 0.126 0.000 2.084 34 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 34 Q C 1.754 177.808 176.000 0.090 0.000 0.978 34 Q CA 1.867 57.725 55.803 0.091 0.000 0.844 34 Q CB -0.526 28.288 28.738 0.126 0.000 0.898 34 Q HN 0.412 nan 8.270 nan 0.000 0.426 35 F N 0.543 120.526 119.950 0.054 0.000 2.095 35 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 35 F C 2.050 177.851 175.800 0.001 0.000 1.104 35 F CA 1.845 59.892 58.000 0.079 0.000 1.232 35 F CB -0.069 38.959 39.000 0.046 0.000 0.987 35 F HN 0.044 nan 8.300 nan 0.000 0.475 36 R N -0.839 119.757 120.500 0.161 0.000 2.120 36 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 36 R C 2.101 178.339 176.300 -0.102 0.000 1.123 36 R CA 1.570 57.695 56.100 0.042 0.000 0.975 36 R CB -0.279 30.066 30.300 0.075 0.000 0.866 36 R HN 0.289 nan 8.270 nan 0.000 0.446 37 M N 0.398 119.937 119.600 -0.102 0.000 2.200 37 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 37 M C 1.190 177.341 176.300 -0.248 0.000 1.066 37 M CA 1.493 56.718 55.300 -0.125 0.000 1.127 37 M CB -0.551 32.000 32.600 -0.083 0.000 1.379 37 M HN 0.000 nan 8.290 nan 0.000 0.420 38 D N -0.755 119.399 120.400 -0.410 0.000 2.194 38 D HA -0.065 4.575 4.640 -0.000 0.000 0.204 38 D C 1.523 177.211 176.300 -1.020 0.000 0.964 38 D CA 1.120 54.686 54.000 -0.723 0.000 0.846 38 D CB 0.054 40.271 40.800 -0.973 0.000 0.962 38 D HN 0.462 nan 8.370 nan 0.000 0.490 39 H N -1.221 117.492 119.070 -0.594 0.000 3.058 39 H HA 0.186 4.742 4.556 -0.000 0.000 0.266 39 H C 0.426 175.194 175.328 -0.932 0.000 1.135 39 H CA 0.155 55.734 56.048 -0.782 0.000 1.174 39 H CB 0.732 29.864 29.762 -1.050 0.000 1.581 39 H HN 0.066 nan 8.280 nan 0.000 0.553 40 T N -0.403 113.827 114.554 -0.541 0.000 2.924 40 T HA 0.483 4.833 4.350 -0.000 0.000 0.291 40 T C 0.174 174.684 174.700 -0.316 0.000 1.045 40 T CA 0.029 61.845 62.100 -0.473 0.000 1.015 40 T CB 3.002 71.797 68.868 -0.122 0.000 1.103 40 T HN 0.425 nan 8.240 nan 0.000 0.496 41 T N -0.428 113.979 114.554 -0.245 0.000 0.541 41 T HA -0.079 4.271 4.350 -0.000 0.000 0.774 41 T C -2.096 172.464 174.700 -0.234 0.000 0.992 41 T CA 0.028 62.001 62.100 -0.212 0.000 4.077 41 T CB -1.971 66.765 68.868 -0.220 0.000 2.303 41 T HN 0.631 nan 8.240 nan 0.000 0.398 42 P HA 0.153 nan 4.420 nan 0.000 0.239 42 P C 0.867 178.254 177.300 0.146 0.000 1.184 42 P CA 0.596 63.676 63.100 -0.032 0.000 0.760 42 P CB -0.260 31.406 31.700 -0.056 0.000 0.884 43 F N 0.669 120.614 119.950 -0.009 0.000 2.641 43 F HA 0.188 4.715 4.527 -0.000 0.000 0.302 43 F C 1.541 177.288 175.800 -0.088 0.000 1.098 43 F CA -1.453 56.539 58.000 -0.014 0.000 1.318 43 F CB -0.758 38.241 39.000 -0.002 0.000 1.035 43 F HN -0.095 nan 8.300 nan 0.000 0.551 44 R N 0.408 120.881 120.500 -0.045 0.000 2.640 44 R HA -0.036 4.304 4.340 -0.000 0.000 0.270 44 R C 0.470 176.681 176.300 -0.149 0.000 1.024 44 R CA 0.303 56.269 56.100 -0.223 0.000 1.085 44 R CB -0.021 29.971 30.300 -0.512 0.000 0.963 44 R HN 0.280 nan 8.270 nan 0.000 0.426 45 N N -0.232 118.357 118.700 -0.186 0.000 2.381 45 N HA -0.134 4.606 4.740 -0.000 0.000 0.182 45 N C 0.082 175.539 175.510 -0.088 0.000 1.025 45 N CA 1.195 54.172 53.050 -0.122 0.000 0.888 45 N CB 0.133 38.526 38.487 -0.157 0.000 0.965 45 N HN 0.679 nan 8.380 nan 0.000 0.438 46 S N -1.413 114.197 115.700 -0.151 0.000 2.537 46 S HA 0.272 4.742 4.470 -0.000 0.000 0.271 46 S C -1.260 173.297 174.600 -0.071 0.000 1.148 46 S CA -0.730 57.453 58.200 -0.030 0.000 0.868 46 S CB 0.528 63.724 63.200 -0.005 0.000 1.115 46 S HN 0.118 nan 8.310 nan 0.000 0.461 47 Y N 2.220 122.519 120.300 -0.002 0.000 2.571 47 Y HA 0.223 4.773 4.550 -0.000 0.000 0.275 47 Y C 2.018 177.941 175.900 0.039 0.000 1.179 47 Y CA 0.211 58.314 58.100 0.005 0.000 1.242 47 Y CB 0.262 38.727 38.460 0.007 0.000 1.126 47 Y HN 0.872 nan 8.280 nan 0.000 0.524 48 E N -0.023 120.273 120.200 0.161 0.000 2.153 48 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 48 E C 0.982 177.643 176.600 0.102 0.000 0.988 48 E CA 1.342 57.821 56.400 0.133 0.000 0.811 48 E CB -0.356 29.423 29.700 0.132 0.000 0.746 48 E HN 0.454 nan 8.360 nan 0.000 0.466 49 L N 1.304 122.559 121.223 0.052 0.000 2.728 49 L HA 0.115 4.455 4.340 -0.000 0.000 0.235 49 L C 1.273 178.223 176.870 0.133 0.000 1.197 49 L CA -0.210 54.633 54.840 0.005 0.000 0.992 49 L CB 0.008 41.898 42.059 -0.282 0.000 1.263 49 L HN 0.066 nan 8.230 nan 0.000 0.484 50 D N 1.316 121.818 120.400 0.169 0.000 2.149 50 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 50 D C 1.669 178.125 176.300 0.260 0.000 1.001 50 D CA 1.573 55.743 54.000 0.284 0.000 0.849 50 D CB 0.265 41.233 40.800 0.279 0.000 0.939 50 D HN 0.188 nan 8.370 nan 0.000 0.449 51 N N -0.155 118.628 118.700 0.138 0.000 2.515 51 N HA -0.031 4.709 4.740 -0.000 0.000 0.185 51 N C 0.251 175.769 175.510 0.014 0.000 1.109 51 N CA 0.654 53.738 53.050 0.057 0.000 0.903 51 N CB 0.349 38.848 38.487 0.020 0.000 0.969 51 N HN 0.416 nan 8.380 nan 0.000 0.450 52 D N -1.360 119.073 120.400 0.054 0.000 2.510 52 D HA -0.014 4.626 4.640 -0.000 0.000 0.234 52 D C 1.458 177.810 176.300 0.086 0.000 1.178 52 D CA -0.129 53.897 54.000 0.042 0.000 0.816 52 D CB 0.171 40.998 40.800 0.044 0.000 1.143 52 D HN 0.305 nan 8.370 nan 0.000 0.526 53 Y N 1.624 121.946 120.300 0.037 0.000 2.207 53 Y HA -0.121 4.429 4.550 -0.000 0.000 0.287 53 Y C 2.035 178.025 175.900 0.150 0.000 1.156 53 Y CA 1.017 59.179 58.100 0.104 0.000 1.182 53 Y CB -0.867 37.589 38.460 -0.007 0.000 0.979 53 Y HN -0.153 nan 8.280 nan 0.000 0.521 54 L N -1.159 119.608 121.223 -0.760 0.000 2.012 54 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 54 L C 2.499 179.294 176.870 -0.125 0.000 1.073 54 L CA 2.086 56.626 54.840 -0.501 0.000 0.748 54 L CB -0.760 40.996 42.059 -0.504 0.000 0.891 54 L HN 0.507 nan 8.230 nan 0.000 0.431 55 W N 0.712 121.886 121.300 -0.210 0.000 2.409 55 W HA -0.121 4.539 4.660 -0.000 0.000 0.299 55 W C 2.303 178.728 176.519 -0.157 0.000 1.203 55 W CA 1.224 58.487 57.345 -0.136 0.000 1.298 55 W CB 0.012 29.421 29.460 -0.086 0.000 1.127 55 W HN -0.036 nan 8.180 nan 0.000 0.528 56 I N 0.325 120.931 120.570 0.059 0.000 2.252 56 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 56 I C 2.438 178.211 176.117 -0.573 0.000 1.102 56 I CA 1.867 63.018 61.300 -0.249 0.000 1.385 56 I CB -0.791 36.981 38.000 -0.380 0.000 1.064 56 I HN 0.089 nan 8.210 nan 0.000 0.414 57 E N 1.667 121.589 120.200 -0.462 0.000 2.058 57 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 57 E C 2.288 178.680 176.600 -0.347 0.000 0.997 57 E CA 1.548 57.693 56.400 -0.425 0.000 0.801 57 E CB -0.051 29.641 29.700 -0.014 0.000 0.746 57 E HN 0.471 nan 8.360 nan 0.000 0.450 58 A N 1.319 123.945 122.820 -0.323 0.000 1.940 58 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 58 A C 2.091 179.439 177.584 -0.393 0.000 1.176 58 A CA 1.575 53.415 52.037 -0.329 0.000 0.631 58 A CB -0.372 18.418 19.000 -0.350 0.000 0.814 58 A HN 0.096 nan 8.150 nan 0.000 0.446 59 K N -0.872 119.209 120.400 -0.531 0.000 2.097 59 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 59 K C 1.829 178.245 176.600 -0.307 0.000 1.050 59 K CA 0.788 56.792 56.287 -0.471 0.000 0.938 59 K CB -0.632 31.513 32.500 -0.593 0.000 0.718 59 K HN 0.411 nan 8.250 nan 0.000 0.442 60 L N 2.149 123.176 121.223 -0.325 0.000 2.056 60 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 60 L C 1.926 178.674 176.870 -0.203 0.000 1.078 60 L CA 1.699 56.389 54.840 -0.249 0.000 0.749 60 L CB -0.536 41.313 42.059 -0.350 0.000 0.901 60 L HN 0.189 nan 8.230 nan 0.000 0.433 61 E N -0.647 119.421 120.200 -0.221 0.000 2.085 61 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 61 E C 1.950 178.453 176.600 -0.161 0.000 0.994 61 E CA 1.517 57.807 56.400 -0.183 0.000 0.801 61 E CB -0.143 29.449 29.700 -0.179 0.000 0.743 61 E HN 0.597 nan 8.360 nan 0.000 0.453 62 E N 0.791 120.888 120.200 -0.171 0.000 2.058 62 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 62 E C 2.047 178.576 176.600 -0.119 0.000 0.997 62 E CA 1.160 57.475 56.400 -0.142 0.000 0.801 62 E CB -0.036 29.569 29.700 -0.160 0.000 0.746 62 E HN -0.057 nan 8.360 nan 0.000 0.450 63 K N 0.862 121.189 120.400 -0.122 0.000 2.057 63 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 63 K C 1.939 178.476 176.600 -0.104 0.000 1.050 63 K CA 0.853 57.081 56.287 -0.099 0.000 0.935 63 K CB -0.397 32.052 32.500 -0.085 0.000 0.715 63 K HN -0.035 nan 8.250 nan 0.000 0.439 64 V N 0.914 120.754 119.914 -0.125 0.000 2.407 64 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 64 V C 2.303 178.306 176.094 -0.152 0.000 1.055 64 V CA 1.889 64.098 62.300 -0.152 0.000 1.049 64 V CB -0.856 30.859 31.823 -0.180 0.000 0.662 64 V HN 0.449 nan 8.190 nan 0.000 0.455 65 A N -0.092 122.657 122.820 -0.119 0.000 1.858 65 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 65 A C 2.403 179.961 177.584 -0.043 0.000 1.190 65 A CA 2.159 54.157 52.037 -0.064 0.000 0.617 65 A CB -0.826 18.148 19.000 -0.044 0.000 0.827 65 A HN 0.311 nan 8.150 nan 0.000 0.443 66 V N 0.162 120.037 119.914 -0.065 0.000 2.332 66 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 66 V C 2.588 178.638 176.094 -0.074 0.000 1.055 66 V CA 2.080 64.340 62.300 -0.067 0.000 1.038 66 V CB -0.783 31.000 31.823 -0.067 0.000 0.651 66 V HN 0.554 nan 8.190 nan 0.000 0.450 67 L N -0.469 120.700 121.223 -0.090 0.000 2.056 67 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 67 L C 2.566 179.351 176.870 -0.142 0.000 1.078 67 L CA 1.834 56.614 54.840 -0.100 0.000 0.749 67 L CB -0.588 41.407 42.059 -0.106 0.000 0.901 67 L HN 0.281 nan 8.230 nan 0.000 0.433 68 K N 0.406 120.686 120.400 -0.200 0.000 2.057 68 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 68 K C 2.141 178.670 176.600 -0.120 0.000 1.049 68 K CA 1.332 57.404 56.287 -0.359 0.000 0.931 68 K CB -0.105 32.143 32.500 -0.420 0.000 0.714 68 K HN 0.260 nan 8.250 nan 0.000 0.440 69 A N 1.136 123.962 122.820 0.009 0.000 1.972 69 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 69 A C 2.028 179.572 177.584 -0.066 0.000 1.169 69 A CA 1.288 53.269 52.037 -0.094 0.000 0.635 69 A CB -0.355 18.495 19.000 -0.250 0.000 0.810 69 A HN 0.298 nan 8.150 nan 0.000 0.446 70 R N -1.084 119.387 120.500 -0.048 0.000 2.093 70 R HA 0.077 4.417 4.340 -0.000 0.000 0.224 70 R C 2.382 178.702 176.300 0.032 0.000 1.101 70 R CA 1.005 57.092 56.100 -0.021 0.000 0.979 70 R CB -0.225 30.057 30.300 -0.030 0.000 0.877 70 R HN 0.498 nan 8.270 nan 0.000 0.441 71 A N 0.528 123.376 122.820 0.047 0.000 1.975 71 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 71 A C 0.330 178.136 177.584 0.369 0.000 1.170 71 A CA 0.479 52.607 52.037 0.151 0.000 0.656 71 A CB 0.059 19.128 19.000 0.115 0.000 0.821 71 A HN 0.025 nan 8.150 nan 0.000 0.449 72 F N 1.413 121.406 119.950 0.072 0.000 2.384 72 F HA 0.323 4.850 4.527 -0.000 0.000 0.338 72 F C 0.761 176.611 175.800 0.084 0.000 1.103 72 F CA -2.091 55.968 58.000 0.098 0.000 1.157 72 F CB 0.383 39.487 39.000 0.173 0.000 1.167 72 F HN 0.366 nan 8.300 nan 0.000 0.529 73 N N 0.998 119.811 118.700 0.190 0.000 2.347 73 N HA 0.040 4.780 4.740 -0.000 0.000 0.253 73 N C 0.583 176.186 175.510 0.155 0.000 1.274 73 N CA -0.286 52.834 53.050 0.116 0.000 0.941 73 N CB 0.232 38.751 38.487 0.053 0.000 1.200 73 N HN 0.596 nan 8.380 nan 0.000 0.514 74 E N -0.843 119.421 120.200 0.107 0.000 2.077 74 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 74 E C 1.576 178.265 176.600 0.148 0.000 0.989 74 E CA 1.226 57.699 56.400 0.122 0.000 0.800 74 E CB -0.163 29.577 29.700 0.067 0.000 0.746 74 E HN 0.385 nan 8.360 nan 0.000 0.452 75 V N 1.920 121.906 119.914 0.120 0.000 2.295 75 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 75 V C 1.667 177.839 176.094 0.130 0.000 1.049 75 V CA 2.008 64.399 62.300 0.152 0.000 1.024 75 V CB -0.384 31.527 31.823 0.147 0.000 0.648 75 V HN 0.186 nan 8.190 nan 0.000 0.447 76 D N -0.734 119.705 120.400 0.065 0.000 2.144 76 D HA -0.152 4.488 4.640 -0.000 0.000 0.200 76 D C 1.838 178.222 176.300 0.141 0.000 0.978 76 D CA 1.038 55.012 54.000 -0.044 0.000 0.833 76 D CB -0.313 40.237 40.800 -0.416 0.000 0.961 76 D HN 0.461 nan 8.370 nan 0.000 0.470 77 F N 1.638 121.698 119.950 0.182 0.000 2.171 77 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 77 F C 2.159 178.008 175.800 0.083 0.000 1.090 77 F CA 1.359 59.501 58.000 0.237 0.000 1.293 77 F CB 0.220 39.303 39.000 0.138 0.000 1.013 77 F HN -0.171 nan 8.300 nan 0.000 0.486 78 R N -1.455 119.041 120.500 -0.008 0.000 2.127 78 R HA -0.019 4.321 4.340 -0.000 0.000 0.217 78 R C 1.301 177.395 176.300 -0.343 0.000 1.074 78 R CA 1.164 57.108 56.100 -0.260 0.000 0.991 78 R CB -0.301 29.718 30.300 -0.469 0.000 0.895 78 R HN 0.414 nan 8.270 nan 0.000 0.450 79 H N -0.518 118.615 119.070 0.105 0.000 2.986 79 H HA 0.319 4.875 4.556 -0.000 0.000 0.267 79 H C 0.015 175.273 175.328 -0.116 0.000 1.072 79 H CA 0.015 56.075 56.048 0.020 0.000 1.202 79 H CB 0.951 30.732 29.762 0.032 0.000 1.535 79 H HN -0.028 nan 8.280 nan 0.000 0.522 80 K N 1.449 121.863 120.400 0.022 0.000 2.221 80 K HA 0.314 4.634 4.320 -0.000 0.000 0.243 80 K C 0.299 176.964 176.600 0.109 0.000 0.968 80 K CA -0.545 55.750 56.287 0.013 0.000 0.846 80 K CB 2.060 34.509 32.500 -0.085 0.000 1.141 80 K HN 0.020 nan 8.250 nan 0.000 0.434 81 T N -2.041 112.594 114.554 0.135 0.000 2.816 81 T HA 0.240 4.590 4.350 -0.000 0.000 0.282 81 T C 1.283 176.104 174.700 0.202 0.000 0.993 81 T CA -0.407 61.787 62.100 0.157 0.000 0.994 81 T CB 1.332 70.362 68.868 0.269 0.000 1.025 81 T HN 0.578 nan 8.240 nan 0.000 0.529 82 A N 0.109 122.887 122.820 -0.070 0.000 2.076 82 A HA 0.087 4.407 4.320 -0.000 0.000 0.220 82 A C 1.605 179.072 177.584 -0.195 0.000 1.160 82 A CA 0.928 52.791 52.037 -0.289 0.000 0.653 82 A CB -1.126 17.528 19.000 -0.577 0.000 0.801 82 A HN 0.828 nan 8.150 nan 0.000 0.455 83 F N -1.181 118.860 119.950 0.151 0.000 2.765 83 F HA 0.331 4.858 4.527 -0.000 0.000 0.302 83 F C 1.845 177.738 175.800 0.155 0.000 1.111 83 F CA 0.633 58.713 58.000 0.132 0.000 1.359 83 F CB 0.305 39.358 39.000 0.089 0.000 1.097 83 F HN 0.364 nan 8.300 nan 0.000 0.577 84 G N 0.538 109.530 108.800 0.321 0.000 2.157 84 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.239 84 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.239 84 G C -0.002 174.965 174.900 0.111 0.000 0.982 84 G CA -0.312 44.889 45.100 0.169 0.000 0.650 84 G HN 0.389 nan 8.290 nan 0.000 0.527 85 E N 0.379 120.678 120.200 0.166 0.000 2.349 85 E HA 0.437 4.787 4.350 -0.000 0.000 0.265 85 E C -0.204 176.415 176.600 0.031 0.000 1.064 85 E CA -0.416 56.049 56.400 0.108 0.000 0.886 85 E CB 0.810 30.611 29.700 0.169 0.000 1.036 85 E HN 0.258 nan 8.360 nan 0.000 0.413 86 D N 0.799 121.190 120.400 -0.016 0.000 2.339 86 D HA 0.129 4.769 4.640 -0.000 0.000 0.256 86 D C 0.549 176.759 176.300 -0.149 0.000 1.214 86 D CA 0.102 54.056 54.000 -0.077 0.000 0.877 86 D CB 0.985 41.742 40.800 -0.070 0.000 1.111 86 D HN 0.477 nan 8.370 nan 0.000 0.478 87 A N 5.028 127.688 122.820 -0.268 0.000 1.908 87 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 87 A C 2.020 179.307 177.584 -0.495 0.000 1.181 87 A CA 1.536 53.307 52.037 -0.443 0.000 0.627 87 A CB -0.491 18.057 19.000 -0.754 0.000 0.818 87 A HN 0.691 nan 8.150 nan 0.000 0.445 88 K N -0.221 119.848 120.400 -0.552 0.000 2.057 88 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 88 K C 2.233 178.781 176.600 -0.086 0.000 1.049 88 K CA 1.637 57.813 56.287 -0.184 0.000 0.931 88 K CB -0.193 32.291 32.500 -0.026 0.000 0.714 88 K HN 0.452 nan 8.250 nan 0.000 0.440 89 S N 0.401 116.040 115.700 -0.101 0.000 2.368 89 S HA -0.123 4.346 4.470 -0.000 0.000 0.225 89 S C 1.961 176.521 174.600 -0.067 0.000 1.030 89 S CA 1.388 59.550 58.200 -0.063 0.000 0.999 89 S CB -0.197 62.973 63.200 -0.051 0.000 0.844 89 S HN 0.129 nan 8.310 nan 0.000 0.459 90 V N 1.992 121.845 119.914 -0.102 0.000 2.295 90 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 90 V C 2.264 178.294 176.094 -0.106 0.000 1.049 90 V CA 1.596 63.813 62.300 -0.137 0.000 1.024 90 V CB -0.721 30.912 31.823 -0.317 0.000 0.648 90 V HN 0.374 nan 8.190 nan 0.000 0.447 91 L N 0.648 121.830 121.223 -0.069 0.000 1.989 91 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 91 L C 2.098 178.910 176.870 -0.096 0.000 1.071 91 L CA 2.231 57.043 54.840 -0.046 0.000 0.749 91 L CB -1.045 41.064 42.059 0.082 0.000 0.890 91 L HN 0.298 nan 8.230 nan 0.000 0.431 92 D N -0.212 120.157 120.400 -0.052 0.000 2.117 92 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 92 D C 2.144 178.405 176.300 -0.065 0.000 0.987 92 D CA 1.486 55.454 54.000 -0.053 0.000 0.829 92 D CB -0.690 40.093 40.800 -0.028 0.000 0.961 92 D HN 0.537 nan 8.370 nan 0.000 0.460 93 G N -0.037 108.730 108.800 -0.055 0.000 2.422 93 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 93 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 93 G C 1.686 176.554 174.900 -0.053 0.000 1.146 93 G CA 1.454 46.530 45.100 -0.040 0.000 0.769 93 G HN 0.248 nan 8.290 nan 0.000 0.547 94 T N 0.727 115.228 114.554 -0.089 0.000 2.857 94 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 94 T C 2.524 177.116 174.700 -0.181 0.000 1.048 94 T CA 1.026 63.050 62.100 -0.128 0.000 1.139 94 T CB -0.152 68.569 68.868 -0.245 0.000 0.874 94 T HN 0.064 nan 8.240 nan 0.000 0.455 95 V N 1.725 121.518 119.914 -0.202 0.000 2.427 95 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 95 V C 2.874 178.902 176.094 -0.111 0.000 1.051 95 V CA 1.543 63.734 62.300 -0.182 0.000 1.048 95 V CB -1.158 30.567 31.823 -0.164 0.000 0.666 95 V HN 0.519 nan 8.190 nan 0.000 0.456 96 A N -0.353 122.419 122.820 -0.081 0.000 1.877 96 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 96 A C 2.316 179.875 177.584 -0.041 0.000 1.186 96 A CA 2.129 54.136 52.037 -0.051 0.000 0.620 96 A CB -0.462 18.516 19.000 -0.037 0.000 0.822 96 A HN 0.498 nan 8.150 nan 0.000 0.443 97 K N -1.586 118.791 120.400 -0.038 0.000 2.032 97 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 97 K C 2.098 178.684 176.600 -0.023 0.000 1.048 97 K CA 1.875 58.151 56.287 -0.018 0.000 0.927 97 K CB -0.256 32.243 32.500 -0.001 0.000 0.712 97 K HN 0.444 nan 8.250 nan 0.000 0.441 98 M N 1.576 121.145 119.600 -0.052 0.000 2.108 98 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 98 M C 1.170 177.444 176.300 -0.043 0.000 1.066 98 M CA 1.714 56.981 55.300 -0.056 0.000 1.107 98 M CB -0.261 32.271 32.600 -0.114 0.000 1.356 98 M HN 0.068 nan 8.290 nan 0.000 0.406 99 N N 0.078 118.749 118.700 -0.048 0.000 2.396 99 N HA 0.027 4.767 4.740 -0.000 0.000 0.180 99 N C 1.341 176.839 175.510 -0.020 0.000 1.028 99 N CA 1.339 54.367 53.050 -0.036 0.000 0.893 99 N CB -0.341 38.122 38.487 -0.040 0.000 0.967 99 N HN 0.540 nan 8.380 nan 0.000 0.440 100 A N 0.166 122.978 122.820 -0.015 0.000 2.195 100 A HA 0.445 4.765 4.320 -0.000 0.000 0.210 100 A C 1.006 178.594 177.584 0.006 0.000 1.165 100 A CA -0.028 52.007 52.037 -0.004 0.000 0.806 100 A CB -0.153 18.846 19.000 -0.002 0.000 0.847 100 A HN 0.198 nan 8.150 nan 0.000 0.482 101 A N 0.871 123.695 122.820 0.007 0.000 2.567 101 A HA 0.268 4.588 4.320 -0.000 0.000 0.240 101 A C 1.099 178.697 177.584 0.024 0.000 1.053 101 A CA 0.106 52.156 52.037 0.022 0.000 0.755 101 A CB 0.300 19.313 19.000 0.022 0.000 0.978 101 A HN 0.315 nan 8.150 nan 0.000 0.507 102 K N 1.293 121.716 120.400 0.039 0.000 2.243 102 K HA 0.035 4.355 4.320 -0.000 0.000 0.201 102 K C -0.099 176.532 176.600 0.051 0.000 1.051 102 K CA 1.374 57.687 56.287 0.042 0.000 0.970 102 K CB -0.217 32.313 32.500 0.050 0.000 0.755 102 K HN 0.974 nan 8.250 nan 0.000 0.465 103 D N -1.575 118.862 120.400 0.063 0.000 2.692 103 D HA 0.060 4.700 4.640 -0.000 0.000 0.303 103 D C 0.394 176.689 176.300 -0.008 0.000 1.278 103 D CA -0.831 53.200 54.000 0.052 0.000 0.852 103 D CB 0.589 41.480 40.800 0.151 0.000 1.375 103 D HN -0.128 nan 8.370 nan 0.000 0.453 104 K N -0.548 119.760 120.400 -0.152 0.000 2.283 104 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 104 K C 0.851 177.269 176.600 -0.302 0.000 1.048 104 K CA 0.750 56.862 56.287 -0.292 0.000 0.948 104 K CB -0.277 31.930 32.500 -0.489 0.000 0.742 104 K HN 0.526 nan 8.250 nan 0.000 0.458 105 W N 2.197 123.524 121.300 0.044 0.000 2.443 105 W HA 0.028 4.688 4.660 0.000 0.000 0.296 105 W C 2.368 178.924 176.519 0.062 0.000 1.202 105 W CA 0.733 58.110 57.345 0.054 0.000 1.312 105 W CB -0.106 29.372 29.460 0.031 0.000 1.120 105 W HN 0.212 nan 8.180 nan 0.000 0.536 106 E N 0.832 121.178 120.200 0.243 0.000 2.072 106 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 106 E C 2.310 178.987 176.600 0.128 0.000 0.985 106 E CA 1.414 57.909 56.400 0.159 0.000 0.801 106 E CB -0.248 29.521 29.700 0.115 0.000 0.750 106 E HN 0.149 nan 8.360 nan 0.000 0.452 107 A N 1.932 124.804 122.820 0.088 0.000 1.883 107 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 107 A C 2.034 179.689 177.584 0.119 0.000 1.186 107 A CA 2.084 54.163 52.037 0.070 0.000 0.624 107 A CB -0.862 18.149 19.000 0.020 0.000 0.822 107 A HN 0.594 nan 8.150 nan 0.000 0.444 108 E N -0.061 120.210 120.200 0.117 0.000 2.153 108 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 108 E C 1.830 178.587 176.600 0.262 0.000 0.988 108 E CA 1.402 57.896 56.400 0.157 0.000 0.811 108 E CB -0.278 29.500 29.700 0.131 0.000 0.746 108 E HN 0.610 nan 8.360 nan 0.000 0.466 109 K N 0.459 121.029 120.400 0.283 0.000 2.103 109 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 109 K C 2.213 178.971 176.600 0.263 0.000 1.052 109 K CA 1.257 57.733 56.287 0.315 0.000 0.945 109 K CB -0.075 32.544 32.500 0.200 0.000 0.722 109 K HN 0.223 nan 8.250 nan 0.000 0.443 110 I N 0.379 121.075 120.570 0.208 0.000 2.202 110 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 110 I C 2.639 178.911 176.117 0.259 0.000 1.091 110 I CA 1.141 62.553 61.300 0.188 0.000 1.368 110 I CB -0.353 37.708 38.000 0.102 0.000 1.058 110 I HN 0.265 nan 8.210 nan 0.000 0.410 111 H N 1.555 120.704 119.070 0.131 0.000 2.270 111 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 111 H C 2.256 177.719 175.328 0.225 0.000 1.077 111 H CA 1.895 58.027 56.048 0.141 0.000 1.294 111 H CB -0.312 29.491 29.762 0.068 0.000 1.371 111 H HN 0.222 nan 8.280 nan 0.000 0.491 112 I N -0.054 120.708 120.570 0.320 0.000 2.208 112 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 112 I C 2.793 179.075 176.117 0.275 0.000 1.097 112 I CA 1.337 62.759 61.300 0.202 0.000 1.363 112 I CB -0.595 37.450 38.000 0.076 0.000 1.051 112 I HN 0.321 nan 8.210 nan 0.000 0.413 113 G N 0.382 109.372 108.800 0.317 0.000 2.422 113 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 113 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 113 G C 1.582 176.675 174.900 0.323 0.000 1.146 113 G CA 0.364 45.630 45.100 0.277 0.000 0.769 113 G HN 0.336 nan 8.290 nan 0.000 0.547 114 F N 1.672 121.786 119.950 0.273 0.000 2.102 114 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 114 F C 2.820 178.888 175.800 0.447 0.000 1.105 114 F CA 1.492 59.714 58.000 0.370 0.000 1.239 114 F CB -0.159 38.997 39.000 0.260 0.000 0.991 114 F HN -0.003 nan 8.300 nan 0.000 0.474 115 R N -0.010 120.738 120.500 0.414 0.000 2.070 115 R HA -0.190 4.150 4.340 -0.000 0.000 0.233 115 R C 2.276 178.661 176.300 0.143 0.000 1.137 115 R CA 1.974 58.292 56.100 0.362 0.000 0.945 115 R CB -0.725 29.803 30.300 0.380 0.000 0.845 115 R HN 0.439 nan 8.270 nan 0.000 0.430 116 Q N -0.236 119.633 119.800 0.115 0.000 2.135 116 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 116 Q C 2.028 178.003 176.000 -0.041 0.000 0.981 116 Q CA 1.717 57.543 55.803 0.038 0.000 0.856 116 Q CB -0.047 28.720 28.738 0.048 0.000 0.902 116 Q HN 0.385 nan 8.270 nan 0.000 0.425 117 A N -0.721 122.034 122.820 -0.108 0.000 1.943 117 A HA -0.032 4.288 4.320 -0.000 0.000 0.213 117 A C 1.041 178.287 177.584 -0.563 0.000 1.181 117 A CA 0.629 52.452 52.037 -0.356 0.000 0.653 117 A CB -0.076 18.614 19.000 -0.516 0.000 0.833 117 A HN 0.387 nan 8.150 nan 0.000 0.451 118 Y N -0.414 119.796 120.300 -0.150 0.000 2.481 118 Y HA 0.279 4.829 4.550 -0.000 0.000 0.247 118 Y C 0.760 176.414 175.900 -0.409 0.000 1.151 118 Y CA -0.511 57.456 58.100 -0.221 0.000 1.238 118 Y CB 0.286 38.535 38.460 -0.352 0.000 1.179 118 Y HN 0.057 nan 8.280 nan 0.000 0.524 119 K N 2.729 122.863 120.400 -0.443 0.000 2.524 119 K HA -0.001 4.319 4.320 -0.000 0.000 0.279 119 K C -2.574 173.633 176.600 -0.655 0.000 0.993 119 K CA -1.429 54.261 56.287 -0.995 0.000 1.030 119 K CB 0.332 32.528 32.500 -0.507 0.000 0.891 119 K HN -0.069 nan 8.250 nan 0.000 0.488 120 P HA -0.075 nan 4.420 nan 0.000 0.266 120 P C -2.255 174.881 177.300 -0.274 0.000 1.193 120 P CA -0.723 62.159 63.100 -0.363 0.000 0.770 120 P CB 0.235 31.770 31.700 -0.275 0.000 0.836 121 P HA 0.055 nan 4.420 nan 0.000 0.253 121 P C 0.641 177.795 177.300 -0.244 0.000 1.508 121 P CA 0.325 63.297 63.100 -0.213 0.000 0.883 121 P CB -0.066 31.528 31.700 -0.175 0.000 1.519 122 I N -0.436 119.994 120.570 -0.234 0.000 2.188 122 I HA 0.051 4.221 4.170 -0.000 0.000 0.237 122 I C 1.601 177.664 176.117 -0.089 0.000 1.073 122 I CA 0.883 62.057 61.300 -0.210 0.000 1.359 122 I CB -0.765 37.154 38.000 -0.135 0.000 1.083 122 I HN 0.136 nan 8.210 nan 0.000 0.412 123 M N 1.507 121.092 119.600 -0.025 0.000 2.367 123 M HA 0.345 4.825 4.480 -0.000 0.000 0.339 123 M C -2.401 173.907 176.300 0.014 0.000 1.177 123 M CA -1.492 53.848 55.300 0.067 0.000 1.068 123 M CB 1.765 34.489 32.600 0.205 0.000 1.602 123 M HN -0.241 nan 8.290 nan 0.000 0.457 124 P HA -0.058 nan 4.420 nan 0.000 0.266 124 P C 0.802 178.191 177.300 0.148 0.000 1.195 124 P CA -0.263 62.855 63.100 0.031 0.000 0.768 124 P CB 0.440 32.224 31.700 0.140 0.000 0.838 125 V N 1.081 121.041 119.914 0.075 0.000 2.324 125 V HA -0.310 3.810 4.120 -0.000 0.000 0.250 125 V C 1.686 177.877 176.094 0.162 0.000 1.060 125 V CA 1.997 64.379 62.300 0.137 0.000 1.042 125 V CB -1.300 30.572 31.823 0.081 0.000 0.650 125 V HN 0.391 nan 8.190 nan 0.000 0.450 126 N N 0.218 118.960 118.700 0.069 0.000 2.069 126 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 126 N C 1.780 177.246 175.510 -0.072 0.000 1.031 126 N CA 2.439 55.459 53.050 -0.050 0.000 0.852 126 N CB -0.612 37.760 38.487 -0.191 0.000 1.018 126 N HN 0.729 nan 8.380 nan 0.000 0.423 127 Y N -0.333 120.040 120.300 0.122 0.000 2.220 127 Y HA -0.072 4.478 4.550 -0.000 0.000 0.291 127 Y C 2.224 178.245 175.900 0.202 0.000 1.129 127 Y CA 0.586 58.766 58.100 0.134 0.000 1.161 127 Y CB -0.569 37.971 38.460 0.132 0.000 0.997 127 Y HN -0.033 nan 8.280 nan 0.000 0.522 128 F N 0.423 120.536 119.950 0.272 0.000 2.095 128 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 128 F C 1.835 177.781 175.800 0.244 0.000 1.104 128 F CA 1.573 59.742 58.000 0.282 0.000 1.232 128 F CB -0.498 38.597 39.000 0.159 0.000 0.987 128 F HN -0.076 nan 8.300 nan 0.000 0.475 129 L N -0.380 120.942 121.223 0.165 0.000 2.291 129 L HA -0.142 4.198 4.340 -0.000 0.000 0.214 129 L C 2.029 178.880 176.870 -0.032 0.000 1.120 129 L CA 1.166 56.026 54.840 0.033 0.000 0.799 129 L CB -0.720 41.399 42.059 0.100 0.000 0.925 129 L HN 0.126 nan 8.230 nan 0.000 0.446 130 D N 0.332 120.724 120.400 -0.014 0.000 2.144 130 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 130 D C 2.087 178.328 176.300 -0.098 0.000 0.978 130 D CA 1.333 55.305 54.000 -0.047 0.000 0.833 130 D CB 0.109 40.885 40.800 -0.039 0.000 0.961 130 D HN 0.205 nan 8.370 nan 0.000 0.470 131 G N 0.494 109.223 108.800 -0.117 0.000 2.402 131 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 131 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 131 G C 1.598 176.283 174.900 -0.359 0.000 1.162 131 G CA 0.419 45.337 45.100 -0.302 0.000 0.777 131 G HN 0.196 nan 8.290 nan 0.000 0.539 132 E N 0.297 120.325 120.200 -0.286 0.000 2.085 132 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 132 E C 2.445 178.971 176.600 -0.122 0.000 0.994 132 E CA 0.768 57.053 56.400 -0.191 0.000 0.801 132 E CB -0.278 29.350 29.700 -0.120 0.000 0.743 132 E HN 0.491 nan 8.360 nan 0.000 0.453 133 R N 0.852 121.287 120.500 -0.109 0.000 2.080 133 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 133 R C 2.166 178.407 176.300 -0.100 0.000 1.137 133 R CA 1.834 57.889 56.100 -0.076 0.000 0.943 133 R CB -0.085 30.177 30.300 -0.064 0.000 0.846 133 R HN 0.206 nan 8.270 nan 0.000 0.431 134 Q N 0.116 119.828 119.800 -0.146 0.000 2.096 134 Q HA -0.033 4.307 4.340 -0.000 0.000 0.197 134 Q C 2.333 178.216 176.000 -0.195 0.000 0.964 134 Q CA 1.300 57.011 55.803 -0.154 0.000 0.838 134 Q CB 0.037 28.677 28.738 -0.163 0.000 0.906 134 Q HN 0.359 nan 8.270 nan 0.000 0.444 135 L N -0.189 120.840 121.223 -0.323 0.000 2.056 135 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 135 L C 2.393 179.125 176.870 -0.230 0.000 1.078 135 L CA 1.116 55.704 54.840 -0.419 0.000 0.749 135 L CB -0.765 40.774 42.059 -0.867 0.000 0.901 135 L HN 0.334 nan 8.230 nan 0.000 0.433 136 G N -0.807 107.925 108.800 -0.113 0.000 2.422 136 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 136 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 136 G C 1.594 176.515 174.900 0.035 0.000 1.146 136 G CA 1.216 46.391 45.100 0.126 0.000 0.769 136 G HN 0.250 nan 8.290 nan 0.000 0.547 137 T N 0.369 114.910 114.554 -0.021 0.000 2.708 137 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 137 T C 2.475 177.159 174.700 -0.026 0.000 1.037 137 T CA 1.530 63.614 62.100 -0.027 0.000 1.146 137 T CB -0.096 68.746 68.868 -0.042 0.000 0.865 137 T HN 0.239 nan 8.240 nan 0.000 0.435 138 R N 0.734 121.211 120.500 -0.039 0.000 2.075 138 R HA 0.062 4.402 4.340 -0.000 0.000 0.232 138 R C 2.179 178.469 176.300 -0.017 0.000 1.126 138 R CA 0.897 56.977 56.100 -0.034 0.000 0.963 138 R CB -1.002 29.269 30.300 -0.049 0.000 0.858 138 R HN 0.292 nan 8.270 nan 0.000 0.435 139 L N 0.111 121.340 121.223 0.010 0.000 2.012 139 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 139 L C 1.966 178.832 176.870 -0.007 0.000 1.073 139 L CA 1.967 56.823 54.840 0.027 0.000 0.748 139 L CB -0.425 41.706 42.059 0.119 0.000 0.891 139 L HN 0.293 nan 8.230 nan 0.000 0.431 140 M N -1.153 118.446 119.600 -0.003 0.000 2.132 140 M HA -0.198 4.282 4.480 -0.000 0.000 0.263 140 M C 2.131 178.413 176.300 -0.030 0.000 1.065 140 M CA 1.744 57.031 55.300 -0.022 0.000 1.122 140 M CB -0.498 32.088 32.600 -0.023 0.000 1.365 140 M HN 0.297 nan 8.290 nan 0.000 0.411 141 E N 0.664 120.848 120.200 -0.026 0.000 2.058 141 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 141 E C 2.036 178.620 176.600 -0.028 0.000 0.997 141 E CA 1.279 57.663 56.400 -0.026 0.000 0.801 141 E CB -0.263 29.422 29.700 -0.023 0.000 0.746 141 E HN 0.480 nan 8.360 nan 0.000 0.450 142 L N 0.288 121.489 121.223 -0.036 0.000 2.046 142 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 142 L C 2.626 179.451 176.870 -0.075 0.000 1.077 142 L CA 1.183 55.992 54.840 -0.052 0.000 0.747 142 L CB -0.277 41.745 42.059 -0.063 0.000 0.896 142 L HN 0.056 nan 8.230 nan 0.000 0.432 143 R N -0.232 120.222 120.500 -0.076 0.000 2.090 143 R HA -0.051 4.289 4.340 -0.000 0.000 0.228 143 R C 1.511 177.839 176.300 0.047 0.000 1.110 143 R CA 0.941 56.998 56.100 -0.072 0.000 0.973 143 R CB -0.148 30.116 30.300 -0.059 0.000 0.869 143 R HN 0.380 nan 8.270 nan 0.000 0.440 144 N N 0.672 119.388 118.700 0.026 0.000 2.398 144 N HA -0.024 4.716 4.740 -0.000 0.000 0.188 144 N C -0.279 175.252 175.510 0.036 0.000 1.122 144 N CA 0.143 53.208 53.050 0.025 0.000 0.866 144 N CB 0.243 38.675 38.487 -0.092 0.000 0.970 144 N HN 0.042 nan 8.380 nan 0.000 0.462 145 L N 2.156 123.396 121.223 0.029 0.000 2.278 145 L HA 0.207 4.547 4.340 -0.000 0.000 0.287 145 L C 0.045 176.942 176.870 0.045 0.000 1.072 145 L CA 0.131 54.988 54.840 0.028 0.000 0.819 145 L CB 0.013 42.077 42.059 0.009 0.000 1.176 145 L HN 0.127 nan 8.230 nan 0.000 0.435 146 N N 3.607 122.349 118.700 0.070 0.000 2.740 146 N HA -0.343 4.397 4.740 -0.000 0.000 0.248 146 N C 0.738 176.289 175.510 0.067 0.000 1.062 146 N CA 1.217 54.317 53.050 0.083 0.000 0.704 146 N CB -1.636 36.884 38.487 0.055 0.000 0.968 146 N HN 0.793 nan 8.380 nan 0.000 0.547 147 Y N -0.089 120.139 120.300 -0.119 0.000 2.241 147 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 147 Y C 1.421 177.069 175.900 -0.421 0.000 1.166 147 Y CA 1.927 59.828 58.100 -0.331 0.000 1.203 147 Y CB -0.089 38.047 38.460 -0.540 0.000 0.977 147 Y HN 0.387 nan 8.280 nan 0.000 0.529 148 Y N -1.338 119.030 120.300 0.113 0.000 2.467 148 Y HA 0.096 4.646 4.550 -0.000 0.000 0.250 148 Y C 1.613 177.522 175.900 0.015 0.000 1.155 148 Y CA -0.293 57.834 58.100 0.044 0.000 1.249 148 Y CB 0.028 38.545 38.460 0.095 0.000 1.146 148 Y HN 0.040 nan 8.280 nan 0.000 0.524 149 D N 0.152 120.623 120.400 0.118 0.000 2.097 149 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 149 D C 0.589 176.921 176.300 0.054 0.000 0.984 149 D CA 1.175 55.225 54.000 0.084 0.000 0.826 149 D CB -0.392 40.446 40.800 0.065 0.000 0.973 149 D HN 0.086 nan 8.370 nan 0.000 0.460 150 T N 3.403 117.972 114.554 0.026 0.000 2.799 150 T HA 0.235 4.585 4.350 -0.000 0.000 0.296 150 T C -2.257 172.458 174.700 0.024 0.000 0.947 150 T CA -1.099 61.016 62.100 0.025 0.000 1.141 150 T CB 1.241 70.126 68.868 0.028 0.000 0.891 150 T HN -0.064 nan 8.240 nan 0.000 0.533 151 P HA 0.176 nan 4.420 nan 0.000 0.269 151 P C 1.056 178.368 177.300 0.020 0.000 1.215 151 P CA -0.408 62.708 63.100 0.027 0.000 0.780 151 P CB 0.557 32.270 31.700 0.022 0.000 0.898 152 L N 1.018 122.253 121.223 0.020 0.000 2.081 152 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 152 L C 1.980 178.856 176.870 0.011 0.000 1.080 152 L CA 1.712 56.562 54.840 0.015 0.000 0.754 152 L CB -0.606 41.464 42.059 0.017 0.000 0.893 152 L HN 0.403 nan 8.230 nan 0.000 0.433 153 E N -0.035 120.170 120.200 0.008 0.000 2.097 153 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 153 E C 2.012 178.612 176.600 0.000 0.000 1.000 153 E CA 1.550 57.951 56.400 0.002 0.000 0.804 153 E CB -0.131 29.570 29.700 0.000 0.000 0.740 153 E HN 0.496 nan 8.360 nan 0.000 0.454 154 E N -0.337 119.866 120.200 0.005 0.000 2.170 154 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 154 E C 1.876 178.482 176.600 0.010 0.000 0.981 154 E CA 0.221 56.623 56.400 0.003 0.000 0.830 154 E CB -0.004 29.702 29.700 0.009 0.000 0.775 154 E HN 0.161 nan 8.360 nan 0.000 0.470 155 L N 1.550 122.790 121.223 0.027 0.000 2.083 155 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 155 L C 2.140 179.039 176.870 0.049 0.000 1.083 155 L CA 1.636 56.511 54.840 0.058 0.000 0.752 155 L CB -0.341 41.741 42.059 0.039 0.000 0.899 155 L HN 0.022 nan 8.230 nan 0.000 0.433 156 R N -0.498 120.016 120.500 0.023 0.000 2.105 156 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 156 R C 2.246 178.541 176.300 -0.008 0.000 1.135 156 R CA 1.716 57.825 56.100 0.015 0.000 0.967 156 R CB -0.296 30.008 30.300 0.006 0.000 0.861 156 R HN 0.388 nan 8.270 nan 0.000 0.442 157 K N 0.488 120.872 120.400 -0.026 0.000 2.062 157 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 157 K C 2.220 178.750 176.600 -0.116 0.000 1.051 157 K CA 1.252 57.504 56.287 -0.058 0.000 0.941 157 K CB 0.003 32.471 32.500 -0.054 0.000 0.719 157 K HN 0.270 nan 8.250 nan 0.000 0.440 158 Q N 0.371 120.088 119.800 -0.138 0.000 2.050 158 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 158 Q C 2.177 177.926 176.000 -0.417 0.000 0.980 158 Q CA 1.302 56.897 55.803 -0.347 0.000 0.840 158 Q CB -0.156 28.410 28.738 -0.288 0.000 0.898 158 Q HN 0.072 nan 8.270 nan 0.000 0.424 159 R N 0.448 120.881 120.500 -0.111 0.000 2.120 159 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 159 R C 0.864 177.152 176.300 -0.021 0.000 1.123 159 R CA 1.603 57.724 56.100 0.035 0.000 0.975 159 R CB -0.589 29.800 30.300 0.148 0.000 0.866 159 R HN 0.374 nan 8.270 nan 0.000 0.446 160 G N -0.142 108.625 108.800 -0.055 0.000 2.165 160 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.226 160 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.226 160 G C 0.064 174.957 174.900 -0.011 0.000 1.035 160 G CA 0.210 45.280 45.100 -0.050 0.000 0.744 160 G HN 0.633 nan 8.290 nan 0.000 0.501 161 V N -2.611 117.305 119.914 0.004 0.000 3.083 161 V HA 0.790 4.910 4.120 -0.000 0.000 0.306 161 V C 0.819 176.914 176.094 0.000 0.000 1.077 161 V CA -0.796 61.511 62.300 0.012 0.000 1.073 161 V CB 1.606 33.441 31.823 0.021 0.000 1.081 161 V HN 0.529 nan 8.190 nan 0.000 0.474 162 R N 1.970 122.471 120.500 0.002 0.000 2.246 162 R HA 0.529 4.869 4.340 -0.000 0.000 0.332 162 R C -1.296 175.006 176.300 0.004 0.000 0.974 162 R CA -0.578 55.522 56.100 -0.001 0.000 0.837 162 R CB 1.407 31.706 30.300 -0.002 0.000 1.145 162 R HN 0.761 nan 8.270 nan 0.000 0.467 163 V N 6.492 126.409 119.914 0.004 0.000 2.421 163 V HA -0.010 4.110 4.120 -0.000 0.000 0.271 163 V C 1.291 177.397 176.094 0.020 0.000 1.031 163 V CA 0.014 62.319 62.300 0.008 0.000 1.032 163 V CB 1.064 32.886 31.823 -0.002 0.000 1.009 163 V HN 0.684 nan 8.190 nan 0.000 0.477 164 V N 3.906 123.842 119.914 0.036 0.000 2.500 164 V HA 0.067 4.187 4.120 -0.000 0.000 0.243 164 V C 0.766 176.937 176.094 0.129 0.000 1.039 164 V CA 1.116 63.452 62.300 0.060 0.000 1.053 164 V CB -0.318 31.535 31.823 0.051 0.000 0.695 164 V HN 0.949 nan 8.190 nan 0.000 0.463 165 H N -0.657 118.410 119.070 -0.004 0.000 3.087 165 H HA 0.519 5.075 4.556 -0.000 0.000 0.348 165 H C -2.004 173.324 175.328 0.001 0.000 1.092 165 H CA -0.623 55.424 56.048 -0.002 0.000 1.285 165 H CB 1.721 31.482 29.762 -0.002 0.000 1.875 165 H HN 0.123 nan 8.280 nan 0.000 0.512 166 L N 3.936 124.812 121.223 -0.578 0.000 2.381 166 L HA 0.454 4.794 4.340 -0.000 0.000 0.268 166 L C -0.562 175.967 176.870 -0.569 0.000 0.997 166 L CA -0.578 54.005 54.840 -0.429 0.000 0.818 166 L CB 2.503 44.446 42.059 -0.192 0.000 1.310 166 L HN 0.587 nan 8.230 nan 0.000 0.416 167 Q N 1.903 121.508 119.800 -0.325 0.000 2.379 167 Q HA 0.725 5.065 4.340 -0.000 0.000 0.278 167 Q C -1.392 174.563 176.000 -0.074 0.000 1.068 167 Q CA -0.384 55.311 55.803 -0.179 0.000 0.816 167 Q CB 2.761 31.450 28.738 -0.081 0.000 1.387 167 Q HN 0.797 nan 8.270 nan 0.000 0.413 168 S N 0.000 115.676 115.700 -0.040 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 168 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517