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 1fyz_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 VVHLQSP 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 0.000 176.588 176.600 -0.020 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 3 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 4 L N 3.116 124.324 121.223 -0.025 0.000 3.168 4 L HA 0.489 4.829 4.340 -0.000 0.000 0.277 4 L C 0.181 177.021 176.870 -0.051 0.000 1.308 4 L CA -0.033 54.788 54.840 -0.032 0.000 0.976 4 L CB 0.632 42.679 42.059 -0.020 0.000 1.383 4 L HN 0.573 nan 8.230 nan 0.000 0.572 5 G N -0.463 108.298 108.800 -0.065 0.000 2.651 5 G HA2 0.273 4.233 3.960 -0.000 0.000 0.260 5 G HA3 0.273 4.233 3.960 -0.000 0.000 0.260 5 G C 0.928 175.744 174.900 -0.140 0.000 1.216 5 G CA -0.297 44.751 45.100 -0.087 0.000 0.913 5 G HN 0.306 nan 8.290 nan 0.000 0.535 6 I N -0.677 119.775 120.570 -0.198 0.000 2.277 6 I HA -0.051 4.119 4.170 -0.000 0.000 0.243 6 I C 2.094 177.946 176.117 -0.441 0.000 1.094 6 I CA 0.817 61.915 61.300 -0.337 0.000 1.393 6 I CB -0.087 37.630 38.000 -0.473 0.000 1.078 6 I HN 0.444 nan 8.210 nan 0.000 0.417 7 H N -1.234 117.732 119.070 -0.173 0.000 2.562 7 H HA 0.287 4.843 4.556 -0.000 0.000 0.267 7 H C 0.439 175.546 175.328 -0.368 0.000 0.959 7 H CA 0.324 56.214 56.048 -0.263 0.000 1.204 7 H CB 0.716 30.380 29.762 -0.164 0.000 1.430 7 H HN 0.094 nan 8.280 nan 0.000 0.545 8 S N 1.043 116.639 115.700 -0.174 0.000 2.677 8 S HA 0.438 4.908 4.470 -0.000 0.000 0.283 8 S C -1.106 173.408 174.600 -0.143 0.000 1.159 8 S CA -0.807 57.278 58.200 -0.192 0.000 1.001 8 S CB 0.716 63.856 63.200 -0.101 0.000 1.032 8 S HN 0.639 nan 8.310 nan 0.000 0.487 9 N N 2.207 120.820 118.700 -0.144 0.000 3.020 9 N HA 0.416 5.156 4.740 -0.000 0.000 0.248 9 N C -0.334 175.155 175.510 -0.035 0.000 1.480 9 N CA -0.767 52.237 53.050 -0.077 0.000 0.874 9 N CB 0.048 38.491 38.487 -0.075 0.000 1.433 9 N HN 0.199 nan 8.380 nan 0.000 0.530 10 D N -0.376 120.021 120.400 -0.005 0.000 2.144 10 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 10 D C 1.071 177.410 176.300 0.064 0.000 0.984 10 D CA 1.809 55.823 54.000 0.023 0.000 0.834 10 D CB -0.422 40.391 40.800 0.022 0.000 0.955 10 D HN 0.663 nan 8.370 nan 0.000 0.465 11 T N 1.058 115.661 114.554 0.082 0.000 2.708 11 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 11 T C 2.033 176.893 174.700 0.268 0.000 1.037 11 T CA 0.950 63.159 62.100 0.180 0.000 1.146 11 T CB -0.036 68.928 68.868 0.161 0.000 0.865 11 T HN 0.168 nan 8.240 nan 0.000 0.435 12 R N 0.914 121.499 120.500 0.140 0.000 2.081 12 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 12 R C 2.249 178.701 176.300 0.253 0.000 1.131 12 R CA 1.488 57.692 56.100 0.173 0.000 0.960 12 R CB -0.332 29.810 30.300 -0.264 0.000 0.856 12 R HN 0.397 nan 8.270 nan 0.000 0.436 13 D N 0.690 121.167 120.400 0.129 0.000 2.117 13 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 13 D C 1.853 178.227 176.300 0.123 0.000 0.987 13 D CA 1.479 55.551 54.000 0.120 0.000 0.829 13 D CB -0.283 40.552 40.800 0.058 0.000 0.961 13 D HN 0.221 nan 8.370 nan 0.000 0.460 14 A N 0.297 123.179 122.820 0.104 0.000 1.908 14 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 14 A C 2.113 179.673 177.584 -0.040 0.000 1.181 14 A CA 1.262 53.305 52.037 0.010 0.000 0.627 14 A CB -1.208 17.777 19.000 -0.025 0.000 0.818 14 A HN 0.288 nan 8.150 nan 0.000 0.445 15 W N -0.564 120.790 121.300 0.090 0.000 2.467 15 W HA -0.024 4.636 4.660 -0.000 0.000 0.275 15 W C 2.220 178.773 176.519 0.057 0.000 1.239 15 W CA 1.143 58.536 57.345 0.080 0.000 1.266 15 W CB -0.287 29.233 29.460 0.100 0.000 1.112 15 W HN 0.127 nan 8.180 nan 0.000 0.576 16 V N 0.851 120.934 119.914 0.281 0.000 2.427 16 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 16 V C 2.048 178.194 176.094 0.085 0.000 1.051 16 V CA 1.858 64.267 62.300 0.182 0.000 1.048 16 V CB -0.721 31.225 31.823 0.205 0.000 0.666 16 V HN 0.210 nan 8.190 nan 0.000 0.456 17 N N 0.169 118.899 118.700 0.050 0.000 2.142 17 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 17 N C 1.877 177.368 175.510 -0.033 0.000 1.023 17 N CA 1.284 54.334 53.050 0.001 0.000 0.852 17 N CB -0.267 38.209 38.487 -0.019 0.000 0.998 17 N HN 0.474 nan 8.380 nan 0.000 0.424 18 K N 1.042 121.393 120.400 -0.082 0.000 2.032 18 K HA -0.023 4.297 4.320 -0.000 0.000 0.209 18 K C 2.037 178.613 176.600 -0.040 0.000 1.048 18 K CA 0.943 57.150 56.287 -0.133 0.000 0.927 18 K CB -0.109 32.178 32.500 -0.355 0.000 0.712 18 K HN 0.074 nan 8.250 nan 0.000 0.441 19 I N 0.740 121.324 120.570 0.024 0.000 2.394 19 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 19 I C 2.277 178.395 176.117 0.002 0.000 1.136 19 I CA 0.952 62.272 61.300 0.033 0.000 1.425 19 I CB -0.257 37.767 38.000 0.041 0.000 1.079 19 I HN 0.211 nan 8.210 nan 0.000 0.425 20 A N -0.110 122.710 122.820 0.001 0.000 2.070 20 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 20 A C 1.998 179.575 177.584 -0.011 0.000 1.159 20 A CA 1.261 53.294 52.037 -0.006 0.000 0.656 20 A CB -0.221 18.778 19.000 -0.001 0.000 0.800 20 A HN 0.365 nan 8.150 nan 0.000 0.453 21 Q N -0.697 119.095 119.800 -0.014 0.000 2.280 21 Q HA 0.287 4.627 4.340 -0.000 0.000 0.201 21 Q C -0.303 175.692 176.000 -0.009 0.000 0.890 21 Q CA 0.240 56.035 55.803 -0.014 0.000 0.947 21 Q CB 0.074 28.799 28.738 -0.022 0.000 1.081 21 Q HN 0.609 nan 8.270 nan 0.000 0.502 22 L N 1.982 123.200 121.223 -0.007 0.000 2.315 22 L HA 0.269 4.609 4.340 -0.000 0.000 0.278 22 L C 0.435 177.298 176.870 -0.012 0.000 1.088 22 L CA -0.199 54.638 54.840 -0.004 0.000 0.899 22 L CB 0.288 42.346 42.059 0.000 0.000 1.277 22 L HN -0.055 nan 8.230 nan 0.000 0.431 23 N N 0.843 119.538 118.700 -0.008 0.000 2.234 23 N HA 0.127 4.867 4.740 -0.000 0.000 0.227 23 N C -0.109 175.396 175.510 -0.008 0.000 1.151 23 N CA 0.034 53.077 53.050 -0.011 0.000 0.865 23 N CB 1.410 39.892 38.487 -0.008 0.000 1.066 23 N HN 0.353 nan 8.380 nan 0.000 0.515 24 T N 0.728 115.278 114.554 -0.006 0.000 2.886 24 T HA 0.212 4.562 4.350 -0.000 0.000 0.292 24 T C 1.106 175.800 174.700 -0.010 0.000 1.012 24 T CA -0.513 61.588 62.100 0.001 0.000 0.982 24 T CB 2.372 71.249 68.868 0.015 0.000 1.018 24 T HN -0.115 nan 8.240 nan 0.000 0.451 25 L N 3.635 124.846 121.223 -0.019 0.000 1.989 25 L HA -0.010 4.330 4.340 -0.000 0.000 0.211 25 L C 2.353 179.202 176.870 -0.035 0.000 1.071 25 L CA 2.170 56.976 54.840 -0.057 0.000 0.749 25 L CB -0.456 41.557 42.059 -0.077 0.000 0.890 25 L HN 0.871 nan 8.230 nan 0.000 0.431 26 E N -0.642 119.573 120.200 0.025 0.000 2.085 26 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 26 E C 2.283 178.932 176.600 0.082 0.000 0.994 26 E CA 1.541 57.987 56.400 0.077 0.000 0.801 26 E CB -0.125 29.638 29.700 0.106 0.000 0.743 26 E HN 0.514 nan 8.360 nan 0.000 0.453 27 K N -0.184 120.249 120.400 0.054 0.000 2.002 27 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 27 K C 2.122 178.752 176.600 0.049 0.000 1.048 27 K CA 1.157 57.477 56.287 0.055 0.000 0.930 27 K CB -0.188 32.334 32.500 0.037 0.000 0.714 27 K HN 0.185 nan 8.250 nan 0.000 0.438 28 A N 1.056 123.884 122.820 0.014 0.000 1.883 28 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 28 A C 2.301 179.875 177.584 -0.016 0.000 1.186 28 A CA 2.049 54.082 52.037 -0.006 0.000 0.624 28 A CB -0.835 18.138 19.000 -0.044 0.000 0.822 28 A HN 0.434 nan 8.150 nan 0.000 0.444 29 A N -0.429 122.353 122.820 -0.063 0.000 1.902 29 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 29 A C 1.978 179.619 177.584 0.094 0.000 1.181 29 A CA 2.198 54.148 52.037 -0.144 0.000 0.623 29 A CB -0.475 18.261 19.000 -0.442 0.000 0.818 29 A HN 0.555 nan 8.150 nan 0.000 0.443 30 E N -0.301 120.031 120.200 0.220 0.000 2.106 30 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 30 E C 1.951 178.661 176.600 0.183 0.000 0.984 30 E CA 1.622 58.186 56.400 0.273 0.000 0.806 30 E CB -0.375 29.442 29.700 0.196 0.000 0.750 30 E HN 0.601 nan 8.360 nan 0.000 0.458 31 M N -0.494 119.195 119.600 0.149 0.000 2.175 31 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 31 M C 1.878 178.303 176.300 0.208 0.000 1.063 31 M CA 1.144 56.552 55.300 0.180 0.000 1.119 31 M CB -0.055 32.646 32.600 0.168 0.000 1.377 31 M HN 0.337 nan 8.290 nan 0.000 0.415 32 L N 0.706 122.007 121.223 0.130 0.000 2.056 32 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 32 L C 2.254 179.216 176.870 0.154 0.000 1.078 32 L CA 2.032 56.931 54.840 0.098 0.000 0.749 32 L CB -0.790 41.260 42.059 -0.015 0.000 0.901 32 L HN 0.317 nan 8.230 nan 0.000 0.433 33 K N -1.131 119.362 120.400 0.155 0.000 2.057 33 K HA -0.252 4.068 4.320 -0.000 0.000 0.206 33 K C 2.253 178.911 176.600 0.096 0.000 1.050 33 K CA 1.513 57.876 56.287 0.126 0.000 0.935 33 K CB -0.165 32.441 32.500 0.176 0.000 0.715 33 K HN 0.341 nan 8.250 nan 0.000 0.439 34 Q N 0.203 120.077 119.800 0.122 0.000 2.096 34 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 34 Q C 1.760 177.812 176.000 0.086 0.000 0.982 34 Q CA 1.872 57.728 55.803 0.088 0.000 0.850 34 Q CB -0.515 28.296 28.738 0.123 0.000 0.901 34 Q HN 0.405 nan 8.270 nan 0.000 0.422 35 F N 0.531 120.513 119.950 0.053 0.000 2.095 35 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 35 F C 2.072 177.865 175.800 -0.010 0.000 1.104 35 F CA 1.873 59.916 58.000 0.072 0.000 1.232 35 F CB -0.093 38.939 39.000 0.053 0.000 0.987 35 F HN 0.041 nan 8.300 nan 0.000 0.475 36 R N -0.838 119.749 120.500 0.145 0.000 2.096 36 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 36 R C 2.117 178.351 176.300 -0.109 0.000 1.127 36 R CA 1.624 57.741 56.100 0.029 0.000 0.968 36 R CB -0.281 30.060 30.300 0.068 0.000 0.861 36 R HN 0.287 nan 8.270 nan 0.000 0.440 37 M N 0.377 119.912 119.600 -0.108 0.000 2.200 37 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 37 M C 1.165 177.317 176.300 -0.247 0.000 1.066 37 M CA 1.483 56.707 55.300 -0.127 0.000 1.127 37 M CB -0.517 32.033 32.600 -0.084 0.000 1.379 37 M HN 0.022 nan 8.290 nan 0.000 0.420 38 D N -0.821 119.331 120.400 -0.414 0.000 2.194 38 D HA -0.060 4.580 4.640 -0.000 0.000 0.204 38 D C 1.520 177.218 176.300 -1.003 0.000 0.964 38 D CA 1.103 54.674 54.000 -0.716 0.000 0.846 38 D CB 0.062 40.288 40.800 -0.957 0.000 0.962 38 D HN 0.459 nan 8.370 nan 0.000 0.490 39 H N -1.033 117.675 119.070 -0.602 0.000 3.058 39 H HA 0.180 4.736 4.556 -0.000 0.000 0.266 39 H C 0.485 175.241 175.328 -0.953 0.000 1.135 39 H CA 0.169 55.742 56.048 -0.791 0.000 1.174 39 H CB 0.776 29.906 29.762 -1.054 0.000 1.581 39 H HN 0.070 nan 8.280 nan 0.000 0.553 40 T N -0.483 113.737 114.554 -0.558 0.000 2.924 40 T HA 0.482 4.832 4.350 -0.000 0.000 0.291 40 T C 0.156 174.661 174.700 -0.326 0.000 1.045 40 T CA 0.027 61.832 62.100 -0.491 0.000 1.015 40 T CB 2.996 71.782 68.868 -0.137 0.000 1.103 40 T HN 0.419 nan 8.240 nan 0.000 0.496 41 T N -0.438 113.965 114.554 -0.252 0.000 0.541 41 T HA -0.079 4.271 4.350 -0.000 0.000 0.774 41 T C -2.064 172.492 174.700 -0.241 0.000 0.992 41 T CA 0.036 62.005 62.100 -0.217 0.000 4.077 41 T CB -1.957 66.778 68.868 -0.222 0.000 2.303 41 T HN 0.633 nan 8.240 nan 0.000 0.398 42 P HA 0.134 nan 4.420 nan 0.000 0.239 42 P C 0.899 178.286 177.300 0.144 0.000 1.184 42 P CA 0.675 63.748 63.100 -0.044 0.000 0.760 42 P CB -0.257 31.396 31.700 -0.078 0.000 0.884 43 F N 0.597 120.544 119.950 -0.005 0.000 2.664 43 F HA 0.187 4.714 4.527 -0.000 0.000 0.303 43 F C 1.553 177.304 175.800 -0.082 0.000 1.092 43 F CA -1.447 56.546 58.000 -0.011 0.000 1.305 43 F CB -0.786 38.215 39.000 0.001 0.000 1.054 43 F HN -0.096 nan 8.300 nan 0.000 0.565 44 R N 0.409 120.888 120.500 -0.035 0.000 2.698 44 R HA -0.044 4.296 4.340 -0.000 0.000 0.266 44 R C 0.505 176.724 176.300 -0.135 0.000 1.026 44 R CA 0.312 56.287 56.100 -0.208 0.000 1.102 44 R CB -0.028 29.979 30.300 -0.488 0.000 0.978 44 R HN 0.271 nan 8.270 nan 0.000 0.436 45 N N -0.228 118.366 118.700 -0.177 0.000 2.364 45 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 45 N C -0.054 175.413 175.510 -0.071 0.000 1.022 45 N CA 1.359 54.342 53.050 -0.113 0.000 0.883 45 N CB 0.091 38.490 38.487 -0.147 0.000 0.965 45 N HN 0.782 nan 8.380 nan 0.000 0.438 46 S N -1.614 114.014 115.700 -0.119 0.000 2.567 46 S HA 0.225 4.695 4.470 -0.000 0.000 0.270 46 S C -1.180 173.402 174.600 -0.030 0.000 1.152 46 S CA -0.874 57.334 58.200 0.013 0.000 0.835 46 S CB 0.338 63.558 63.200 0.033 0.000 1.115 46 S HN 0.080 nan 8.310 nan 0.000 0.459 47 Y N 1.553 121.851 120.300 -0.003 0.000 2.571 47 Y HA 0.249 4.799 4.550 -0.000 0.000 0.275 47 Y C 2.075 177.997 175.900 0.037 0.000 1.179 47 Y CA 0.071 58.173 58.100 0.004 0.000 1.242 47 Y CB 0.055 38.519 38.460 0.007 0.000 1.126 47 Y HN 0.911 nan 8.280 nan 0.000 0.524 48 E N -0.053 120.242 120.200 0.159 0.000 2.160 48 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 48 E C 0.884 177.540 176.600 0.094 0.000 0.991 48 E CA 1.364 57.842 56.400 0.129 0.000 0.810 48 E CB -0.317 29.461 29.700 0.130 0.000 0.742 48 E HN 0.457 nan 8.360 nan 0.000 0.466 49 L N 1.240 122.487 121.223 0.041 0.000 2.791 49 L HA 0.142 4.482 4.340 -0.000 0.000 0.239 49 L C 1.177 178.120 176.870 0.122 0.000 1.203 49 L CA -0.273 54.561 54.840 -0.009 0.000 1.002 49 L CB 0.128 42.010 42.059 -0.295 0.000 1.295 49 L HN 0.043 nan 8.230 nan 0.000 0.504 50 D N 1.331 121.829 120.400 0.163 0.000 2.149 50 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 50 D C 1.660 178.114 176.300 0.256 0.000 1.001 50 D CA 1.609 55.778 54.000 0.282 0.000 0.849 50 D CB 0.285 41.251 40.800 0.277 0.000 0.939 50 D HN 0.195 nan 8.370 nan 0.000 0.449 51 N N -0.172 118.608 118.700 0.133 0.000 2.463 51 N HA -0.031 4.709 4.740 -0.000 0.000 0.181 51 N C 0.263 175.779 175.510 0.011 0.000 1.078 51 N CA 0.658 53.739 53.050 0.053 0.000 0.902 51 N CB 0.346 38.844 38.487 0.018 0.000 0.970 51 N HN 0.407 nan 8.380 nan 0.000 0.451 52 D N -1.297 119.132 120.400 0.048 0.000 2.510 52 D HA -0.011 4.629 4.640 -0.000 0.000 0.234 52 D C 1.456 177.807 176.300 0.085 0.000 1.178 52 D CA -0.137 53.887 54.000 0.040 0.000 0.816 52 D CB 0.169 40.992 40.800 0.039 0.000 1.143 52 D HN 0.307 nan 8.370 nan 0.000 0.526 53 Y N 1.547 121.863 120.300 0.027 0.000 2.207 53 Y HA -0.111 4.439 4.550 -0.000 0.000 0.287 53 Y C 2.016 178.007 175.900 0.151 0.000 1.156 53 Y CA 1.008 59.162 58.100 0.090 0.000 1.182 53 Y CB -0.856 37.582 38.460 -0.036 0.000 0.979 53 Y HN -0.152 nan 8.280 nan 0.000 0.521 54 L N -1.209 119.581 121.223 -0.721 0.000 2.042 54 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 54 L C 2.494 179.296 176.870 -0.113 0.000 1.076 54 L CA 2.043 56.596 54.840 -0.478 0.000 0.749 54 L CB -0.759 41.006 42.059 -0.490 0.000 0.893 54 L HN 0.494 nan 8.230 nan 0.000 0.432 55 W N 0.803 121.984 121.300 -0.198 0.000 2.379 55 W HA -0.137 4.523 4.660 -0.000 0.000 0.307 55 W C 2.336 178.768 176.519 -0.144 0.000 1.200 55 W CA 1.326 58.595 57.345 -0.126 0.000 1.297 55 W CB -0.047 29.366 29.460 -0.080 0.000 1.140 55 W HN -0.047 nan 8.180 nan 0.000 0.507 56 I N 0.410 121.029 120.570 0.081 0.000 2.226 56 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 56 I C 2.439 178.228 176.117 -0.547 0.000 1.100 56 I CA 1.952 63.119 61.300 -0.222 0.000 1.374 56 I CB -0.792 37.002 38.000 -0.344 0.000 1.057 56 I HN 0.110 nan 8.210 nan 0.000 0.413 57 E N 1.592 121.536 120.200 -0.426 0.000 2.085 57 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 57 E C 2.269 178.673 176.600 -0.328 0.000 0.994 57 E CA 1.524 57.690 56.400 -0.389 0.000 0.801 57 E CB -0.048 29.667 29.700 0.026 0.000 0.743 57 E HN 0.487 nan 8.360 nan 0.000 0.453 58 A N 1.240 123.870 122.820 -0.317 0.000 1.933 58 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 58 A C 2.084 179.439 177.584 -0.382 0.000 1.175 58 A CA 1.397 53.240 52.037 -0.323 0.000 0.628 58 A CB -0.327 18.466 19.000 -0.345 0.000 0.814 58 A HN 0.079 nan 8.150 nan 0.000 0.444 59 K N -0.784 119.306 120.400 -0.517 0.000 2.148 59 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 59 K C 1.777 178.201 176.600 -0.294 0.000 1.050 59 K CA 0.713 56.726 56.287 -0.456 0.000 0.942 59 K CB -0.540 31.619 32.500 -0.569 0.000 0.724 59 K HN 0.404 nan 8.250 nan 0.000 0.446 60 L N 1.961 122.997 121.223 -0.312 0.000 2.072 60 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 60 L C 1.883 178.636 176.870 -0.194 0.000 1.079 60 L CA 1.655 56.352 54.840 -0.237 0.000 0.752 60 L CB -0.573 41.285 42.059 -0.336 0.000 0.906 60 L HN 0.176 nan 8.230 nan 0.000 0.436 61 E N -0.623 119.450 120.200 -0.211 0.000 2.077 61 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 61 E C 1.931 178.437 176.600 -0.157 0.000 0.989 61 E CA 1.424 57.717 56.400 -0.177 0.000 0.800 61 E CB -0.100 29.496 29.700 -0.174 0.000 0.746 61 E HN 0.578 nan 8.360 nan 0.000 0.452 62 E N 0.810 120.911 120.200 -0.166 0.000 2.085 62 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 62 E C 2.027 178.559 176.600 -0.114 0.000 0.994 62 E CA 1.110 57.428 56.400 -0.137 0.000 0.801 62 E CB -0.025 29.584 29.700 -0.153 0.000 0.743 62 E HN -0.059 nan 8.360 nan 0.000 0.453 63 K N 0.881 121.210 120.400 -0.118 0.000 2.025 63 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 63 K C 1.953 178.492 176.600 -0.100 0.000 1.049 63 K CA 0.904 57.135 56.287 -0.095 0.000 0.933 63 K CB -0.448 32.003 32.500 -0.081 0.000 0.714 63 K HN -0.033 nan 8.250 nan 0.000 0.438 64 V N 0.983 120.825 119.914 -0.121 0.000 2.343 64 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 64 V C 2.324 178.328 176.094 -0.150 0.000 1.051 64 V CA 1.934 64.144 62.300 -0.149 0.000 1.036 64 V CB -0.955 30.761 31.823 -0.179 0.000 0.654 64 V HN 0.452 nan 8.190 nan 0.000 0.451 65 A N -0.015 122.733 122.820 -0.120 0.000 1.851 65 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 65 A C 2.413 179.972 177.584 -0.041 0.000 1.195 65 A CA 2.340 54.337 52.037 -0.066 0.000 0.622 65 A CB -0.943 18.029 19.000 -0.046 0.000 0.831 65 A HN 0.310 nan 8.150 nan 0.000 0.444 66 V N 0.044 119.921 119.914 -0.063 0.000 2.324 66 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 66 V C 2.588 178.640 176.094 -0.071 0.000 1.060 66 V CA 2.175 64.437 62.300 -0.064 0.000 1.042 66 V CB -0.756 31.029 31.823 -0.064 0.000 0.650 66 V HN 0.557 nan 8.190 nan 0.000 0.450 67 L N -0.598 120.574 121.223 -0.086 0.000 2.109 67 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 67 L C 2.542 179.331 176.870 -0.135 0.000 1.086 67 L CA 1.665 56.449 54.840 -0.093 0.000 0.760 67 L CB -0.534 41.468 42.059 -0.095 0.000 0.910 67 L HN 0.283 nan 8.230 nan 0.000 0.437 68 K N 0.436 120.718 120.400 -0.197 0.000 2.057 68 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 68 K C 2.137 178.653 176.600 -0.139 0.000 1.050 68 K CA 1.234 57.297 56.287 -0.374 0.000 0.935 68 K CB -0.059 32.175 32.500 -0.444 0.000 0.715 68 K HN 0.252 nan 8.250 nan 0.000 0.439 69 A N 1.136 123.957 122.820 0.002 0.000 1.972 69 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 69 A C 2.011 179.549 177.584 -0.076 0.000 1.169 69 A CA 1.201 53.176 52.037 -0.104 0.000 0.635 69 A CB -0.328 18.521 19.000 -0.252 0.000 0.810 69 A HN 0.284 nan 8.150 nan 0.000 0.446 70 R N -1.058 119.411 120.500 -0.051 0.000 2.119 70 R HA 0.089 4.429 4.340 -0.000 0.000 0.222 70 R C 2.264 178.585 176.300 0.034 0.000 1.088 70 R CA 0.957 57.045 56.100 -0.021 0.000 0.984 70 R CB -0.181 30.102 30.300 -0.028 0.000 0.884 70 R HN 0.502 nan 8.270 nan 0.000 0.447 71 A N 0.366 123.222 122.820 0.060 0.000 1.984 71 A HA 0.109 4.429 4.320 -0.000 0.000 0.214 71 A C 0.283 178.097 177.584 0.383 0.000 1.173 71 A CA 0.337 52.476 52.037 0.169 0.000 0.673 71 A CB 0.164 19.254 19.000 0.151 0.000 0.830 71 A HN 0.011 nan 8.150 nan 0.000 0.453 72 F N 1.476 121.469 119.950 0.072 0.000 2.384 72 F HA 0.342 4.869 4.527 -0.000 0.000 0.338 72 F C 0.704 176.552 175.800 0.079 0.000 1.103 72 F CA -2.144 55.913 58.000 0.095 0.000 1.157 72 F CB 0.463 39.566 39.000 0.172 0.000 1.167 72 F HN 0.344 nan 8.300 nan 0.000 0.529 73 N N 0.815 119.632 118.700 0.194 0.000 2.347 73 N HA 0.057 4.797 4.740 -0.000 0.000 0.253 73 N C 0.540 176.145 175.510 0.159 0.000 1.274 73 N CA -0.335 52.785 53.050 0.118 0.000 0.941 73 N CB 0.224 38.744 38.487 0.056 0.000 1.200 73 N HN 0.592 nan 8.380 nan 0.000 0.514 74 E N -0.833 119.432 120.200 0.108 0.000 2.118 74 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 74 E C 1.522 178.215 176.600 0.153 0.000 0.992 74 E CA 1.162 57.636 56.400 0.123 0.000 0.804 74 E CB -0.149 29.591 29.700 0.067 0.000 0.741 74 E HN 0.385 nan 8.360 nan 0.000 0.458 75 V N 1.897 121.888 119.914 0.129 0.000 2.307 75 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 75 V C 1.688 177.871 176.094 0.148 0.000 1.045 75 V CA 1.989 64.387 62.300 0.162 0.000 1.024 75 V CB -0.386 31.526 31.823 0.149 0.000 0.651 75 V HN 0.178 nan 8.190 nan 0.000 0.449 76 D N -0.612 119.842 120.400 0.090 0.000 2.144 76 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 76 D C 1.858 178.291 176.300 0.223 0.000 0.978 76 D CA 1.115 55.117 54.000 0.004 0.000 0.833 76 D CB -0.337 40.238 40.800 -0.374 0.000 0.961 76 D HN 0.451 nan 8.370 nan 0.000 0.470 77 F N 1.654 121.746 119.950 0.236 0.000 2.161 77 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 77 F C 2.183 178.033 175.800 0.083 0.000 1.089 77 F CA 1.392 59.540 58.000 0.245 0.000 1.282 77 F CB 0.213 39.292 39.000 0.133 0.000 1.010 77 F HN -0.169 nan 8.300 nan 0.000 0.485 78 R N -1.508 119.008 120.500 0.027 0.000 2.127 78 R HA -0.015 4.325 4.340 -0.000 0.000 0.217 78 R C 1.207 177.303 176.300 -0.341 0.000 1.074 78 R CA 1.156 57.110 56.100 -0.244 0.000 0.991 78 R CB -0.278 29.747 30.300 -0.459 0.000 0.895 78 R HN 0.411 nan 8.270 nan 0.000 0.450 79 H N -0.626 118.517 119.070 0.121 0.000 2.986 79 H HA 0.331 4.887 4.556 -0.000 0.000 0.267 79 H C -0.005 175.258 175.328 -0.108 0.000 1.072 79 H CA -0.027 56.040 56.048 0.032 0.000 1.202 79 H CB 0.991 30.784 29.762 0.052 0.000 1.535 79 H HN -0.035 nan 8.280 nan 0.000 0.522 80 K N 1.420 121.844 120.400 0.040 0.000 2.221 80 K HA 0.318 4.638 4.320 -0.000 0.000 0.243 80 K C 0.301 176.965 176.600 0.107 0.000 0.968 80 K CA -0.539 55.765 56.287 0.029 0.000 0.846 80 K CB 2.125 34.597 32.500 -0.047 0.000 1.141 80 K HN 0.034 nan 8.250 nan 0.000 0.434 81 T N -2.090 112.539 114.554 0.125 0.000 2.847 81 T HA 0.260 4.610 4.350 -0.000 0.000 0.279 81 T C 1.242 176.049 174.700 0.178 0.000 0.984 81 T CA -0.417 61.762 62.100 0.132 0.000 0.988 81 T CB 1.364 70.376 68.868 0.241 0.000 1.040 81 T HN 0.567 nan 8.240 nan 0.000 0.528 82 A N -0.001 122.760 122.820 -0.099 0.000 2.125 82 A HA 0.110 4.430 4.320 -0.000 0.000 0.219 82 A C 1.563 179.046 177.584 -0.167 0.000 1.156 82 A CA 0.847 52.715 52.037 -0.280 0.000 0.671 82 A CB -1.124 17.528 19.000 -0.581 0.000 0.794 82 A HN 0.825 nan 8.150 nan 0.000 0.459 83 F N -1.225 118.821 119.950 0.159 0.000 2.765 83 F HA 0.334 4.861 4.527 -0.000 0.000 0.302 83 F C 1.854 177.741 175.800 0.145 0.000 1.111 83 F CA 0.589 58.669 58.000 0.133 0.000 1.359 83 F CB 0.340 39.396 39.000 0.093 0.000 1.097 83 F HN 0.364 nan 8.300 nan 0.000 0.577 84 G N 0.453 109.435 108.800 0.303 0.000 2.176 84 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 84 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 84 G C 0.083 175.044 174.900 0.102 0.000 0.979 84 G CA -0.225 44.963 45.100 0.146 0.000 0.641 84 G HN 0.391 nan 8.290 nan 0.000 0.530 85 E N 0.370 120.668 120.200 0.163 0.000 2.371 85 E HA 0.438 4.788 4.350 -0.000 0.000 0.257 85 E C -0.181 176.438 176.600 0.032 0.000 1.134 85 E CA -0.229 56.235 56.400 0.107 0.000 0.919 85 E CB 0.700 30.499 29.700 0.166 0.000 1.025 85 E HN 0.289 nan 8.360 nan 0.000 0.438 86 D N 0.259 120.650 120.400 -0.015 0.000 2.316 86 D HA 0.193 4.833 4.640 -0.000 0.000 0.245 86 D C 0.470 176.679 176.300 -0.151 0.000 1.171 86 D CA 0.020 53.976 54.000 -0.075 0.000 0.856 86 D CB 1.079 41.839 40.800 -0.065 0.000 1.090 86 D HN 0.457 nan 8.370 nan 0.000 0.476 87 A N 4.927 127.582 122.820 -0.276 0.000 1.883 87 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 87 A C 2.015 179.303 177.584 -0.493 0.000 1.186 87 A CA 1.548 53.304 52.037 -0.468 0.000 0.624 87 A CB -0.511 17.988 19.000 -0.834 0.000 0.822 87 A HN 0.696 nan 8.150 nan 0.000 0.444 88 K N -0.250 119.833 120.400 -0.529 0.000 2.032 88 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 88 K C 2.295 178.854 176.600 -0.068 0.000 1.048 88 K CA 1.679 57.881 56.287 -0.142 0.000 0.927 88 K CB -0.205 32.301 32.500 0.011 0.000 0.712 88 K HN 0.462 nan 8.250 nan 0.000 0.441 89 S N 0.367 116.014 115.700 -0.089 0.000 2.359 89 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 89 S C 1.976 176.540 174.600 -0.059 0.000 1.035 89 S CA 1.490 59.657 58.200 -0.055 0.000 1.018 89 S CB -0.265 62.908 63.200 -0.045 0.000 0.876 89 S HN 0.132 nan 8.310 nan 0.000 0.448 90 V N 2.054 121.910 119.914 -0.096 0.000 2.343 90 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 90 V C 2.271 178.316 176.094 -0.082 0.000 1.051 90 V CA 1.664 63.887 62.300 -0.129 0.000 1.036 90 V CB -0.771 30.854 31.823 -0.329 0.000 0.654 90 V HN 0.377 nan 8.190 nan 0.000 0.451 91 L N 0.685 121.881 121.223 -0.045 0.000 1.989 91 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 91 L C 2.096 178.917 176.870 -0.081 0.000 1.071 91 L CA 2.238 57.066 54.840 -0.021 0.000 0.749 91 L CB -1.056 41.063 42.059 0.101 0.000 0.890 91 L HN 0.291 nan 8.230 nan 0.000 0.431 92 D N -0.166 120.209 120.400 -0.040 0.000 2.117 92 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 92 D C 2.148 178.415 176.300 -0.055 0.000 0.987 92 D CA 1.464 55.438 54.000 -0.045 0.000 0.829 92 D CB -0.674 40.114 40.800 -0.020 0.000 0.961 92 D HN 0.546 nan 8.370 nan 0.000 0.460 93 G N -0.036 108.737 108.800 -0.044 0.000 2.422 93 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 93 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 93 G C 1.681 176.557 174.900 -0.040 0.000 1.146 93 G CA 1.428 46.510 45.100 -0.030 0.000 0.769 93 G HN 0.249 nan 8.290 nan 0.000 0.547 94 T N 0.692 115.203 114.554 -0.071 0.000 2.857 94 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 94 T C 2.512 177.110 174.700 -0.171 0.000 1.048 94 T CA 1.000 63.034 62.100 -0.110 0.000 1.139 94 T CB -0.120 68.618 68.868 -0.217 0.000 0.874 94 T HN 0.063 nan 8.240 nan 0.000 0.455 95 V N 1.689 121.488 119.914 -0.192 0.000 2.427 95 V HA -0.115 4.005 4.120 -0.000 0.000 0.248 95 V C 2.891 178.922 176.094 -0.105 0.000 1.051 95 V CA 1.534 63.728 62.300 -0.176 0.000 1.048 95 V CB -1.144 30.583 31.823 -0.160 0.000 0.666 95 V HN 0.515 nan 8.190 nan 0.000 0.456 96 A N -0.386 122.390 122.820 -0.075 0.000 1.883 96 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 96 A C 2.318 179.881 177.584 -0.036 0.000 1.186 96 A CA 2.129 54.139 52.037 -0.046 0.000 0.624 96 A CB -0.457 18.524 19.000 -0.032 0.000 0.822 96 A HN 0.504 nan 8.150 nan 0.000 0.444 97 K N -1.658 118.722 120.400 -0.033 0.000 2.057 97 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 97 K C 2.087 178.675 176.600 -0.019 0.000 1.049 97 K CA 1.702 57.981 56.287 -0.014 0.000 0.931 97 K CB -0.239 32.264 32.500 0.004 0.000 0.714 97 K HN 0.458 nan 8.250 nan 0.000 0.440 98 M N 1.685 121.256 119.600 -0.047 0.000 2.108 98 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 98 M C 1.124 177.401 176.300 -0.038 0.000 1.066 98 M CA 1.710 56.979 55.300 -0.050 0.000 1.107 98 M CB -0.302 32.234 32.600 -0.107 0.000 1.356 98 M HN 0.036 nan 8.290 nan 0.000 0.406 99 N N 0.158 118.832 118.700 -0.044 0.000 2.459 99 N HA 0.042 4.782 4.740 -0.000 0.000 0.181 99 N C 1.312 176.812 175.510 -0.017 0.000 1.046 99 N CA 1.284 54.314 53.050 -0.033 0.000 0.904 99 N CB -0.339 38.126 38.487 -0.037 0.000 0.964 99 N HN 0.539 nan 8.380 nan 0.000 0.444 100 A N 0.139 122.952 122.820 -0.012 0.000 2.238 100 A HA 0.441 4.761 4.320 -0.000 0.000 0.210 100 A C 0.991 178.581 177.584 0.009 0.000 1.179 100 A CA -0.065 51.972 52.037 -0.001 0.000 0.827 100 A CB -0.137 18.863 19.000 0.001 0.000 0.856 100 A HN 0.191 nan 8.150 nan 0.000 0.488 101 A N 0.752 123.578 122.820 0.010 0.000 2.566 101 A HA 0.205 4.525 4.320 -0.000 0.000 0.245 101 A C 1.047 178.647 177.584 0.026 0.000 1.056 101 A CA 0.422 52.474 52.037 0.024 0.000 0.757 101 A CB 0.063 19.077 19.000 0.023 0.000 0.979 101 A HN 0.528 nan 8.150 nan 0.000 0.508 102 K N 0.936 121.360 120.400 0.040 0.000 2.167 102 K HA 0.010 4.330 4.320 -0.000 0.000 0.203 102 K C -0.094 176.537 176.600 0.052 0.000 1.052 102 K CA 1.431 57.744 56.287 0.043 0.000 0.956 102 K CB -0.016 32.514 32.500 0.049 0.000 0.735 102 K HN 0.973 nan 8.250 nan 0.000 0.451 103 D N -1.325 119.116 120.400 0.068 0.000 2.664 103 D HA 0.025 4.665 4.640 -0.000 0.000 0.292 103 D C 0.175 176.480 176.300 0.009 0.000 1.214 103 D CA -0.976 53.063 54.000 0.065 0.000 0.932 103 D CB 0.585 41.485 40.800 0.167 0.000 1.420 103 D HN -0.105 nan 8.370 nan 0.000 0.471 104 K N -0.617 119.710 120.400 -0.122 0.000 2.283 104 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 104 K C 0.836 177.267 176.600 -0.280 0.000 1.048 104 K CA 0.624 56.755 56.287 -0.260 0.000 0.948 104 K CB -0.257 31.976 32.500 -0.445 0.000 0.742 104 K HN 0.515 nan 8.250 nan 0.000 0.458 105 W N 2.177 123.502 121.300 0.042 0.000 2.453 105 W HA 0.052 4.712 4.660 0.000 0.000 0.289 105 W C 2.302 178.858 176.519 0.060 0.000 1.215 105 W CA 0.614 57.990 57.345 0.052 0.000 1.297 105 W CB 0.023 29.500 29.460 0.029 0.000 1.113 105 W HN 0.221 nan 8.180 nan 0.000 0.551 106 E N 0.668 121.010 120.200 0.236 0.000 2.072 106 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 106 E C 2.317 178.993 176.600 0.126 0.000 0.982 106 E CA 1.225 57.720 56.400 0.158 0.000 0.803 106 E CB -0.197 29.573 29.700 0.116 0.000 0.755 106 E HN 0.141 nan 8.360 nan 0.000 0.453 107 A N 1.859 124.732 122.820 0.088 0.000 1.902 107 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 107 A C 2.005 179.660 177.584 0.119 0.000 1.181 107 A CA 1.914 53.995 52.037 0.073 0.000 0.623 107 A CB -0.753 18.263 19.000 0.026 0.000 0.818 107 A HN 0.557 nan 8.150 nan 0.000 0.443 108 E N 0.210 120.481 120.200 0.118 0.000 2.110 108 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 108 E C 1.788 178.544 176.600 0.260 0.000 0.988 108 E CA 1.405 57.899 56.400 0.155 0.000 0.804 108 E CB -0.314 29.464 29.700 0.129 0.000 0.745 108 E HN 0.607 nan 8.360 nan 0.000 0.458 109 K N 0.565 121.135 120.400 0.284 0.000 2.097 109 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 109 K C 2.225 178.982 176.600 0.262 0.000 1.050 109 K CA 1.430 57.904 56.287 0.312 0.000 0.938 109 K CB -0.119 32.497 32.500 0.193 0.000 0.718 109 K HN 0.221 nan 8.250 nan 0.000 0.442 110 I N 0.426 121.121 120.570 0.209 0.000 2.163 110 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 110 I C 2.665 178.938 176.117 0.261 0.000 1.081 110 I CA 1.197 62.610 61.300 0.190 0.000 1.353 110 I CB -0.417 37.646 38.000 0.106 0.000 1.054 110 I HN 0.280 nan 8.210 nan 0.000 0.407 111 H N 1.615 120.763 119.070 0.130 0.000 2.270 111 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 111 H C 2.274 177.738 175.328 0.226 0.000 1.077 111 H CA 1.940 58.071 56.048 0.139 0.000 1.294 111 H CB -0.328 29.473 29.762 0.064 0.000 1.371 111 H HN 0.226 nan 8.280 nan 0.000 0.491 112 I N -0.067 120.702 120.570 0.332 0.000 2.163 112 I HA -0.236 3.933 4.170 -0.000 0.000 0.243 112 I C 2.829 179.114 176.117 0.280 0.000 1.085 112 I CA 1.400 62.829 61.300 0.215 0.000 1.347 112 I CB -0.657 37.395 38.000 0.088 0.000 1.044 112 I HN 0.331 nan 8.210 nan 0.000 0.408 113 G N 0.331 109.319 108.800 0.313 0.000 2.422 113 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 113 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 113 G C 1.595 176.683 174.900 0.312 0.000 1.146 113 G CA 0.448 45.710 45.100 0.270 0.000 0.769 113 G HN 0.346 nan 8.290 nan 0.000 0.547 114 F N 1.618 121.728 119.950 0.267 0.000 2.134 114 F HA 0.009 4.536 4.527 -0.000 0.000 0.299 114 F C 2.814 178.879 175.800 0.442 0.000 1.097 114 F CA 1.454 59.671 58.000 0.362 0.000 1.264 114 F CB -0.101 39.050 39.000 0.252 0.000 1.001 114 F HN 0.004 nan 8.300 nan 0.000 0.479 115 R N -0.075 120.679 120.500 0.424 0.000 2.075 115 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 115 R C 2.267 178.659 176.300 0.153 0.000 1.126 115 R CA 1.785 58.114 56.100 0.383 0.000 0.963 115 R CB -0.629 29.916 30.300 0.408 0.000 0.858 115 R HN 0.436 nan 8.270 nan 0.000 0.435 116 Q N -0.124 119.747 119.800 0.118 0.000 2.135 116 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 116 Q C 2.042 178.014 176.000 -0.047 0.000 0.981 116 Q CA 1.708 57.533 55.803 0.037 0.000 0.856 116 Q CB -0.036 28.731 28.738 0.047 0.000 0.902 116 Q HN 0.371 nan 8.270 nan 0.000 0.425 117 A N -0.720 122.027 122.820 -0.122 0.000 1.943 117 A HA -0.034 4.286 4.320 -0.000 0.000 0.213 117 A C 1.012 178.249 177.584 -0.579 0.000 1.181 117 A CA 0.646 52.456 52.037 -0.379 0.000 0.653 117 A CB -0.064 18.596 19.000 -0.566 0.000 0.833 117 A HN 0.392 nan 8.150 nan 0.000 0.451 118 Y N -0.489 119.711 120.300 -0.166 0.000 2.481 118 Y HA 0.279 4.829 4.550 -0.000 0.000 0.247 118 Y C 0.734 176.365 175.900 -0.449 0.000 1.151 118 Y CA -0.553 57.397 58.100 -0.250 0.000 1.238 118 Y CB 0.300 38.523 38.460 -0.395 0.000 1.179 118 Y HN 0.058 nan 8.280 nan 0.000 0.524 119 K N 2.788 122.913 120.400 -0.459 0.000 2.524 119 K HA 0.002 4.322 4.320 -0.000 0.000 0.279 119 K C -2.576 173.616 176.600 -0.680 0.000 0.993 119 K CA -1.422 54.258 56.287 -1.012 0.000 1.030 119 K CB 0.340 32.550 32.500 -0.483 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 -2.280 174.848 177.300 -0.287 0.000 1.186 120 P CA -0.731 62.140 63.100 -0.381 0.000 0.767 120 P CB 0.224 31.753 31.700 -0.286 0.000 0.820 121 P HA 0.070 nan 4.420 nan 0.000 0.253 121 P C 0.566 177.705 177.300 -0.268 0.000 1.508 121 P CA 0.291 63.252 63.100 -0.233 0.000 0.883 121 P CB -0.074 31.511 31.700 -0.192 0.000 1.519 122 I N -0.493 119.922 120.570 -0.258 0.000 2.260 122 I HA 0.074 4.244 4.170 -0.000 0.000 0.237 122 I C 1.590 177.634 176.117 -0.123 0.000 1.075 122 I CA 0.805 61.958 61.300 -0.245 0.000 1.376 122 I CB -0.757 37.140 38.000 -0.171 0.000 1.107 122 I HN 0.136 nan 8.210 nan 0.000 0.420 123 M N 1.686 121.254 119.600 -0.052 0.000 2.314 123 M HA 0.336 4.816 4.480 -0.000 0.000 0.342 123 M C -2.406 173.886 176.300 -0.014 0.000 1.171 123 M CA -1.470 53.851 55.300 0.035 0.000 1.098 123 M CB 1.734 34.432 32.600 0.165 0.000 1.559 123 M HN -0.237 nan 8.290 nan 0.000 0.459 124 P HA -0.042 nan 4.420 nan 0.000 0.268 124 P C 0.825 178.211 177.300 0.145 0.000 1.204 124 P CA -0.305 62.807 63.100 0.019 0.000 0.768 124 P CB 0.470 32.243 31.700 0.122 0.000 0.842 125 V N 1.283 121.239 119.914 0.071 0.000 2.324 125 V HA -0.332 3.788 4.120 -0.000 0.000 0.250 125 V C 1.693 177.891 176.094 0.173 0.000 1.060 125 V CA 2.066 64.451 62.300 0.141 0.000 1.042 125 V CB -1.326 30.546 31.823 0.082 0.000 0.650 125 V HN 0.385 nan 8.190 nan 0.000 0.450 126 N N 0.244 118.995 118.700 0.084 0.000 2.061 126 N HA -0.183 4.557 4.740 -0.000 0.000 0.193 126 N C 1.769 177.249 175.510 -0.050 0.000 1.030 126 N CA 2.522 55.553 53.050 -0.032 0.000 0.856 126 N CB -0.661 37.727 38.487 -0.165 0.000 1.023 126 N HN 0.738 nan 8.380 nan 0.000 0.424 127 Y N -0.342 120.032 120.300 0.122 0.000 2.220 127 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 127 Y C 2.226 178.249 175.900 0.204 0.000 1.129 127 Y CA 0.608 58.790 58.100 0.135 0.000 1.161 127 Y CB -0.570 37.971 38.460 0.134 0.000 0.997 127 Y HN -0.028 nan 8.280 nan 0.000 0.522 128 F N 0.455 120.566 119.950 0.269 0.000 2.095 128 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 128 F C 1.862 177.799 175.800 0.230 0.000 1.104 128 F CA 1.590 59.755 58.000 0.275 0.000 1.232 128 F CB -0.532 38.566 39.000 0.164 0.000 0.987 128 F HN -0.082 nan 8.300 nan 0.000 0.475 129 L N -0.378 120.945 121.223 0.168 0.000 2.291 129 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 129 L C 1.972 178.821 176.870 -0.036 0.000 1.120 129 L CA 1.157 56.014 54.840 0.029 0.000 0.799 129 L CB -0.737 41.379 42.059 0.094 0.000 0.925 129 L HN 0.141 nan 8.230 nan 0.000 0.446 130 D N 0.368 120.759 120.400 -0.016 0.000 2.183 130 D HA -0.106 4.534 4.640 -0.000 0.000 0.203 130 D C 2.082 178.321 176.300 -0.102 0.000 0.969 130 D CA 1.289 55.259 54.000 -0.050 0.000 0.842 130 D CB 0.163 40.938 40.800 -0.041 0.000 0.957 130 D HN 0.204 nan 8.370 nan 0.000 0.484 131 G N 0.403 109.128 108.800 -0.125 0.000 2.402 131 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 131 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 131 G C 1.607 176.277 174.900 -0.383 0.000 1.162 131 G CA 0.320 45.233 45.100 -0.313 0.000 0.777 131 G HN 0.178 nan 8.290 nan 0.000 0.539 132 E N 0.348 120.362 120.200 -0.309 0.000 2.085 132 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 132 E C 2.436 178.956 176.600 -0.134 0.000 0.994 132 E CA 0.664 56.936 56.400 -0.213 0.000 0.801 132 E CB -0.283 29.338 29.700 -0.132 0.000 0.743 132 E HN 0.469 nan 8.360 nan 0.000 0.453 133 R N 0.839 121.270 120.500 -0.116 0.000 2.080 133 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 133 R C 2.223 178.462 176.300 -0.102 0.000 1.137 133 R CA 1.887 57.938 56.100 -0.081 0.000 0.943 133 R CB -0.098 30.162 30.300 -0.067 0.000 0.846 133 R HN 0.208 nan 8.270 nan 0.000 0.431 134 Q N 0.136 119.847 119.800 -0.148 0.000 2.049 134 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 134 Q C 2.358 178.244 176.000 -0.190 0.000 0.971 134 Q CA 1.470 57.181 55.803 -0.153 0.000 0.833 134 Q CB -0.020 28.620 28.738 -0.163 0.000 0.896 134 Q HN 0.371 nan 8.270 nan 0.000 0.434 135 L N -0.144 120.889 121.223 -0.317 0.000 2.056 135 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 135 L C 2.433 179.185 176.870 -0.195 0.000 1.078 135 L CA 1.150 55.753 54.840 -0.396 0.000 0.749 135 L CB -0.886 40.670 42.059 -0.838 0.000 0.901 135 L HN 0.344 nan 8.230 nan 0.000 0.433 136 G N -0.697 108.044 108.800 -0.098 0.000 2.442 136 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 136 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 136 G C 1.584 176.507 174.900 0.039 0.000 1.141 136 G CA 1.314 46.494 45.100 0.133 0.000 0.763 136 G HN 0.265 nan 8.290 nan 0.000 0.554 137 T N 0.403 114.946 114.554 -0.019 0.000 2.622 137 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 137 T C 2.463 177.149 174.700 -0.024 0.000 1.047 137 T CA 1.584 63.669 62.100 -0.025 0.000 1.159 137 T CB -0.132 68.711 68.868 -0.041 0.000 0.863 137 T HN 0.246 nan 8.240 nan 0.000 0.422 138 R N 0.772 121.251 120.500 -0.035 0.000 2.073 138 R HA -0.007 4.333 4.340 -0.000 0.000 0.234 138 R C 2.227 178.518 176.300 -0.015 0.000 1.134 138 R CA 1.097 57.178 56.100 -0.030 0.000 0.952 138 R CB -1.073 29.200 30.300 -0.044 0.000 0.850 138 R HN 0.297 nan 8.270 nan 0.000 0.433 139 L N 0.100 121.329 121.223 0.011 0.000 2.012 139 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 139 L C 2.025 178.890 176.870 -0.008 0.000 1.073 139 L CA 1.985 56.839 54.840 0.025 0.000 0.748 139 L CB -0.413 41.712 42.059 0.111 0.000 0.891 139 L HN 0.324 nan 8.230 nan 0.000 0.431 140 M N -1.242 118.355 119.600 -0.005 0.000 2.132 140 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 140 M C 2.128 178.410 176.300 -0.030 0.000 1.065 140 M CA 1.654 56.940 55.300 -0.023 0.000 1.122 140 M CB -0.420 32.165 32.600 -0.025 0.000 1.365 140 M HN 0.300 nan 8.290 nan 0.000 0.411 141 E N 0.552 120.736 120.200 -0.026 0.000 2.085 141 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 141 E C 2.002 178.586 176.600 -0.026 0.000 0.994 141 E CA 1.183 57.568 56.400 -0.025 0.000 0.801 141 E CB -0.178 29.509 29.700 -0.022 0.000 0.743 141 E HN 0.494 nan 8.360 nan 0.000 0.453 142 L N 0.140 121.343 121.223 -0.034 0.000 2.072 142 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 142 L C 2.581 179.408 176.870 -0.071 0.000 1.079 142 L CA 0.981 55.792 54.840 -0.048 0.000 0.752 142 L CB -0.241 41.784 42.059 -0.057 0.000 0.906 142 L HN 0.024 nan 8.230 nan 0.000 0.436 143 R N -0.042 120.414 120.500 -0.074 0.000 2.075 143 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 143 R C 1.584 177.911 176.300 0.046 0.000 1.126 143 R CA 1.052 57.110 56.100 -0.070 0.000 0.963 143 R CB -0.212 30.054 30.300 -0.057 0.000 0.858 143 R HN 0.365 nan 8.270 nan 0.000 0.435 144 N N 0.777 119.492 118.700 0.025 0.000 2.461 144 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 144 N C -0.211 175.318 175.510 0.032 0.000 1.134 144 N CA 0.207 53.269 53.050 0.019 0.000 0.878 144 N CB 0.145 38.576 38.487 -0.093 0.000 0.972 144 N HN 0.043 nan 8.380 nan 0.000 0.456 145 L N 2.126 123.365 121.223 0.027 0.000 2.313 145 L HA 0.185 4.525 4.340 -0.000 0.000 0.282 145 L C 0.029 176.926 176.870 0.045 0.000 1.092 145 L CA 0.067 54.923 54.840 0.027 0.000 0.831 145 L CB 0.112 42.177 42.059 0.010 0.000 1.159 145 L HN 0.129 nan 8.230 nan 0.000 0.442 146 N N 3.682 122.423 118.700 0.068 0.000 2.725 146 N HA -0.344 4.396 4.740 -0.000 0.000 0.251 146 N C 0.720 176.271 175.510 0.068 0.000 1.031 146 N CA 1.194 54.294 53.050 0.083 0.000 0.720 146 N CB -1.533 36.988 38.487 0.057 0.000 0.930 146 N HN 0.785 nan 8.380 nan 0.000 0.543 147 Y N -0.086 120.140 120.300 -0.123 0.000 2.241 147 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 147 Y C 1.441 177.092 175.900 -0.415 0.000 1.166 147 Y CA 1.891 59.791 58.100 -0.333 0.000 1.203 147 Y CB -0.085 38.047 38.460 -0.546 0.000 0.977 147 Y HN 0.397 nan 8.280 nan 0.000 0.529 148 Y N -1.294 119.077 120.300 0.118 0.000 2.458 148 Y HA 0.091 4.641 4.550 -0.000 0.000 0.256 148 Y C 1.606 177.516 175.900 0.016 0.000 1.159 148 Y CA -0.199 57.928 58.100 0.045 0.000 1.261 148 Y CB -0.019 38.498 38.460 0.095 0.000 1.119 148 Y HN 0.037 nan 8.280 nan 0.000 0.524 149 D N 0.154 120.627 120.400 0.121 0.000 2.117 149 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 149 D C 0.605 176.938 176.300 0.056 0.000 0.987 149 D CA 1.243 55.294 54.000 0.085 0.000 0.829 149 D CB -0.421 40.419 40.800 0.066 0.000 0.961 149 D HN 0.073 nan 8.370 nan 0.000 0.460 150 T N 3.116 117.686 114.554 0.028 0.000 2.799 150 T HA 0.252 4.602 4.350 -0.000 0.000 0.296 150 T C -2.287 172.429 174.700 0.026 0.000 0.947 150 T CA -1.133 60.983 62.100 0.027 0.000 1.141 150 T CB 1.257 70.143 68.868 0.030 0.000 0.891 150 T HN -0.068 nan 8.240 nan 0.000 0.533 151 P HA 0.185 nan 4.420 nan 0.000 0.269 151 P C 1.044 178.357 177.300 0.022 0.000 1.209 151 P CA -0.407 62.710 63.100 0.029 0.000 0.776 151 P CB 0.556 32.270 31.700 0.023 0.000 0.876 152 L N 1.122 122.359 121.223 0.022 0.000 2.081 152 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 152 L C 1.974 178.852 176.870 0.013 0.000 1.080 152 L CA 1.730 56.580 54.840 0.017 0.000 0.754 152 L CB -0.616 41.454 42.059 0.019 0.000 0.893 152 L HN 0.407 nan 8.230 nan 0.000 0.433 153 E N -0.026 120.179 120.200 0.009 0.000 2.097 153 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 153 E C 2.022 178.623 176.600 0.002 0.000 1.000 153 E CA 1.590 57.991 56.400 0.003 0.000 0.804 153 E CB -0.148 29.553 29.700 0.000 0.000 0.740 153 E HN 0.495 nan 8.360 nan 0.000 0.454 154 E N -0.235 119.970 120.200 0.007 0.000 2.158 154 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 154 E C 1.887 178.495 176.600 0.013 0.000 0.982 154 E CA 0.285 56.687 56.400 0.005 0.000 0.823 154 E CB -0.008 29.699 29.700 0.011 0.000 0.766 154 E HN 0.164 nan 8.360 nan 0.000 0.468 155 L N 1.533 122.775 121.223 0.031 0.000 2.083 155 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 155 L C 2.144 179.048 176.870 0.057 0.000 1.083 155 L CA 1.661 56.541 54.840 0.066 0.000 0.752 155 L CB -0.370 41.717 42.059 0.046 0.000 0.899 155 L HN 0.019 nan 8.230 nan 0.000 0.433 156 R N -0.442 120.074 120.500 0.028 0.000 2.091 156 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 156 R C 2.233 178.530 176.300 -0.006 0.000 1.136 156 R CA 1.739 57.850 56.100 0.019 0.000 0.959 156 R CB -0.324 29.981 30.300 0.009 0.000 0.856 156 R HN 0.395 nan 8.270 nan 0.000 0.437 157 K N 0.551 120.935 120.400 -0.025 0.000 2.057 157 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 157 K C 2.216 178.744 176.600 -0.121 0.000 1.050 157 K CA 1.324 57.576 56.287 -0.060 0.000 0.935 157 K CB -0.027 32.440 32.500 -0.055 0.000 0.715 157 K HN 0.304 nan 8.250 nan 0.000 0.439 158 Q N 0.406 120.122 119.800 -0.141 0.000 2.050 158 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 158 Q C 2.192 177.918 176.000 -0.456 0.000 0.980 158 Q CA 1.229 56.814 55.803 -0.364 0.000 0.840 158 Q CB -0.172 28.401 28.738 -0.276 0.000 0.898 158 Q HN 0.079 nan 8.270 nan 0.000 0.424 159 R N 0.549 120.981 120.500 -0.114 0.000 2.115 159 R HA -0.072 4.268 4.340 -0.000 0.000 0.230 159 R C 0.875 177.162 176.300 -0.022 0.000 1.111 159 R CA 1.571 57.698 56.100 0.045 0.000 0.976 159 R CB -0.599 29.801 30.300 0.168 0.000 0.870 159 R HN 0.374 nan 8.270 nan 0.000 0.445 160 G N -0.061 108.705 108.800 -0.058 0.000 2.171 160 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.238 160 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.238 160 G C 0.074 174.967 174.900 -0.011 0.000 1.039 160 G CA 0.226 45.295 45.100 -0.052 0.000 0.759 160 G HN 0.623 nan 8.290 nan 0.000 0.501 161 V N -2.646 117.272 119.914 0.006 0.000 3.083 161 V HA 0.783 4.903 4.120 -0.000 0.000 0.306 161 V C 0.851 176.945 176.094 0.001 0.000 1.077 161 V CA -0.740 61.568 62.300 0.014 0.000 1.073 161 V CB 1.563 33.400 31.823 0.024 0.000 1.081 161 V HN 0.546 nan 8.190 nan 0.000 0.474 162 R N 1.878 122.379 120.500 0.002 0.000 2.215 162 R HA 0.525 4.865 4.340 -0.000 0.000 0.336 162 R C -1.264 175.039 176.300 0.004 0.000 0.996 162 R CA -0.578 55.521 56.100 -0.001 0.000 0.847 162 R CB 1.342 31.641 30.300 -0.002 0.000 1.127 162 R HN 0.756 nan 8.270 nan 0.000 0.465 163 V N 6.487 126.404 119.914 0.004 0.000 2.421 163 V HA -0.016 4.104 4.120 -0.000 0.000 0.271 163 V C 1.269 177.374 176.094 0.018 0.000 1.031 163 V CA 0.034 62.339 62.300 0.007 0.000 1.032 163 V CB 1.057 32.878 31.823 -0.002 0.000 1.009 163 V HN 0.695 nan 8.190 nan 0.000 0.477 164 V N 3.963 123.898 119.914 0.035 0.000 2.500 164 V HA 0.075 4.195 4.120 -0.000 0.000 0.243 164 V C 0.755 176.924 176.094 0.125 0.000 1.039 164 V CA 1.100 63.435 62.300 0.059 0.000 1.053 164 V CB -0.266 31.587 31.823 0.050 0.000 0.695 164 V HN 0.940 nan 8.190 nan 0.000 0.463 165 H N -0.676 118.392 119.070 -0.003 0.000 3.029 165 H HA 0.533 5.089 4.556 -0.000 0.000 0.358 165 H C -2.000 173.328 175.328 0.001 0.000 1.129 165 H CA -0.634 55.413 56.048 -0.002 0.000 1.230 165 H CB 1.854 31.615 29.762 -0.002 0.000 1.827 165 H HN 0.119 nan 8.280 nan 0.000 0.530 166 L N 4.115 124.966 121.223 -0.620 0.000 2.385 166 L HA 0.397 4.737 4.340 -0.000 0.000 0.273 166 L C -0.585 175.951 176.870 -0.557 0.000 0.990 166 L CA -0.506 54.076 54.840 -0.430 0.000 0.821 166 L CB 2.485 44.425 42.059 -0.200 0.000 1.279 166 L HN 0.554 nan 8.230 nan 0.000 0.412 167 Q N 1.668 121.281 119.800 -0.311 0.000 2.372 167 Q HA 0.690 5.030 4.340 -0.000 0.000 0.273 167 Q C -1.639 174.323 176.000 -0.063 0.000 1.078 167 Q CA -0.412 55.298 55.803 -0.154 0.000 0.806 167 Q CB 2.601 31.332 28.738 -0.012 0.000 1.332 167 Q HN 0.659 nan 8.270 nan 0.000 0.435 168 S N 2.798 118.476 115.700 -0.036 0.000 2.543 168 S HA 0.487 4.957 4.470 -0.000 0.000 0.271 168 S C -2.252 172.344 174.600 -0.005 0.000 1.148 168 S CA -0.945 57.244 58.200 -0.018 0.000 0.914 168 S CB 1.265 64.451 63.200 -0.023 0.000 1.096 168 S HN 0.809 nan 8.310 nan 0.000 0.471 169 P HA 0.000 nan 4.420 nan 0.000 0.216 169 P CA 0.000 63.103 63.100 0.004 0.000 0.800 169 P CB 0.000 31.704 31.700 0.006 0.000 0.726