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 1xu5_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 0.000 176.588 176.600 -0.021 0.000 0.988 3 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 3 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 4 L N 2.992 124.199 121.223 -0.026 0.000 3.168 4 L HA 0.455 4.795 4.340 -0.000 0.000 0.277 4 L C 0.523 177.361 176.870 -0.053 0.000 1.245 4 L CA 0.134 54.955 54.840 -0.032 0.000 1.035 4 L CB 0.561 42.608 42.059 -0.020 0.000 1.399 4 L HN 0.626 nan 8.230 nan 0.000 0.580 5 G N -0.257 108.505 108.800 -0.062 0.000 2.794 5 G HA2 0.080 4.040 3.960 -0.000 0.000 0.249 5 G HA3 0.080 4.040 3.960 -0.000 0.000 0.249 5 G C 1.032 175.850 174.900 -0.137 0.000 1.236 5 G CA 0.036 45.085 45.100 -0.084 0.000 0.880 5 G HN 0.288 nan 8.290 nan 0.000 0.586 6 I N -0.576 119.879 120.570 -0.192 0.000 2.235 6 I HA -0.056 4.114 4.170 -0.000 0.000 0.241 6 I C 2.150 178.005 176.117 -0.437 0.000 1.085 6 I CA 0.821 61.923 61.300 -0.329 0.000 1.378 6 I CB -0.159 37.567 38.000 -0.457 0.000 1.076 6 I HN 0.463 nan 8.210 nan 0.000 0.415 7 H N -1.030 117.940 119.070 -0.168 0.000 2.562 7 H HA 0.264 4.819 4.556 -0.000 0.000 0.267 7 H C 0.497 175.609 175.328 -0.360 0.000 0.959 7 H CA 0.346 56.241 56.048 -0.255 0.000 1.204 7 H CB 0.629 30.295 29.762 -0.159 0.000 1.430 7 H HN 0.113 nan 8.280 nan 0.000 0.545 8 S N 0.914 116.509 115.700 -0.175 0.000 2.619 8 S HA 0.460 4.930 4.470 -0.000 0.000 0.280 8 S C -1.132 173.379 174.600 -0.147 0.000 1.150 8 S CA -0.789 57.294 58.200 -0.195 0.000 0.978 8 S CB 0.940 64.079 63.200 -0.101 0.000 1.041 8 S HN 0.651 nan 8.310 nan 0.000 0.485 9 N N 2.112 120.724 118.700 -0.147 0.000 3.116 9 N HA 0.380 5.120 4.740 -0.000 0.000 0.244 9 N C -0.446 175.040 175.510 -0.039 0.000 1.485 9 N CA -0.733 52.268 53.050 -0.080 0.000 0.884 9 N CB -0.020 38.419 38.487 -0.079 0.000 1.415 9 N HN 0.223 nan 8.380 nan 0.000 0.524 10 D N -0.403 119.993 120.400 -0.007 0.000 2.144 10 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 10 D C 1.055 177.390 176.300 0.058 0.000 0.984 10 D CA 1.806 55.819 54.000 0.020 0.000 0.834 10 D CB -0.402 40.410 40.800 0.019 0.000 0.955 10 D HN 0.661 nan 8.370 nan 0.000 0.465 11 T N 1.015 115.615 114.554 0.076 0.000 2.674 11 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 11 T C 2.037 176.889 174.700 0.254 0.000 1.039 11 T CA 0.932 63.135 62.100 0.171 0.000 1.150 11 T CB -0.029 68.935 68.868 0.159 0.000 0.864 11 T HN 0.158 nan 8.240 nan 0.000 0.427 12 R N 0.950 121.531 120.500 0.135 0.000 2.081 12 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 12 R C 2.246 178.698 176.300 0.253 0.000 1.131 12 R CA 1.506 57.711 56.100 0.175 0.000 0.960 12 R CB -0.326 29.803 30.300 -0.284 0.000 0.856 12 R HN 0.402 nan 8.270 nan 0.000 0.436 13 D N 0.698 121.174 120.400 0.126 0.000 2.097 13 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 13 D C 1.873 178.245 176.300 0.121 0.000 0.989 13 D CA 1.499 55.570 54.000 0.119 0.000 0.827 13 D CB -0.307 40.526 40.800 0.056 0.000 0.966 13 D HN 0.225 nan 8.370 nan 0.000 0.456 14 A N 0.341 123.221 122.820 0.099 0.000 1.908 14 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 14 A C 2.130 179.688 177.584 -0.044 0.000 1.181 14 A CA 1.334 53.375 52.037 0.007 0.000 0.627 14 A CB -1.212 17.775 19.000 -0.021 0.000 0.818 14 A HN 0.292 nan 8.150 nan 0.000 0.445 15 W N -0.619 120.732 121.300 0.085 0.000 2.436 15 W HA -0.018 4.642 4.660 -0.000 0.000 0.284 15 W C 2.235 178.784 176.519 0.051 0.000 1.225 15 W CA 1.130 58.518 57.345 0.072 0.000 1.271 15 W CB -0.297 29.215 29.460 0.086 0.000 1.114 15 W HN 0.122 nan 8.180 nan 0.000 0.559 16 V N 0.987 121.070 119.914 0.282 0.000 2.407 16 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 16 V C 1.971 178.116 176.094 0.085 0.000 1.055 16 V CA 1.851 64.259 62.300 0.181 0.000 1.049 16 V CB -0.695 31.254 31.823 0.210 0.000 0.662 16 V HN 0.225 nan 8.190 nan 0.000 0.455 17 N N 0.063 118.793 118.700 0.050 0.000 2.216 17 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 17 N C 1.861 177.352 175.510 -0.033 0.000 1.017 17 N CA 1.102 54.152 53.050 0.001 0.000 0.861 17 N CB -0.224 38.252 38.487 -0.019 0.000 0.986 17 N HN 0.474 nan 8.380 nan 0.000 0.428 18 K N 0.777 121.130 120.400 -0.078 0.000 2.057 18 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 18 K C 1.737 178.319 176.600 -0.029 0.000 1.049 18 K CA 0.789 57.000 56.287 -0.128 0.000 0.931 18 K CB 0.084 32.372 32.500 -0.353 0.000 0.714 18 K HN -0.016 nan 8.250 nan 0.000 0.440 19 I N 1.189 121.779 120.570 0.033 0.000 2.286 19 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 19 I C 2.408 178.527 176.117 0.002 0.000 1.115 19 I CA 1.247 62.567 61.300 0.033 0.000 1.392 19 I CB -1.627 36.389 38.000 0.026 0.000 1.065 19 I HN 0.138 nan 8.210 nan 0.000 0.418 20 A N 0.177 122.998 122.820 0.000 0.000 2.076 20 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 20 A C 1.907 179.484 177.584 -0.010 0.000 1.160 20 A CA 1.244 53.277 52.037 -0.006 0.000 0.653 20 A CB -0.375 18.624 19.000 -0.002 0.000 0.801 20 A HN 0.428 nan 8.150 nan 0.000 0.455 21 Q N -0.794 118.998 119.800 -0.013 0.000 2.280 21 Q HA 0.300 4.640 4.340 -0.000 0.000 0.201 21 Q C -0.307 175.688 176.000 -0.008 0.000 0.890 21 Q CA 0.240 56.035 55.803 -0.013 0.000 0.947 21 Q CB 0.110 28.835 28.738 -0.021 0.000 1.081 21 Q HN 0.614 nan 8.270 nan 0.000 0.502 22 L N 1.980 123.200 121.223 -0.005 0.000 2.353 22 L HA 0.286 4.626 4.340 -0.000 0.000 0.269 22 L C 0.349 177.213 176.870 -0.010 0.000 1.085 22 L CA -0.214 54.626 54.840 -0.002 0.000 0.938 22 L CB 0.277 42.338 42.059 0.003 0.000 1.312 22 L HN -0.059 nan 8.230 nan 0.000 0.429 23 N N 0.798 119.494 118.700 -0.007 0.000 2.273 23 N HA 0.125 4.865 4.740 -0.000 0.000 0.231 23 N C -0.087 175.420 175.510 -0.006 0.000 1.134 23 N CA 0.040 53.084 53.050 -0.010 0.000 0.856 23 N CB 1.398 39.881 38.487 -0.007 0.000 1.068 23 N HN 0.327 nan 8.380 nan 0.000 0.510 24 T N 0.620 115.171 114.554 -0.004 0.000 2.916 24 T HA 0.205 4.555 4.350 -0.000 0.000 0.298 24 T C 0.997 175.693 174.700 -0.007 0.000 1.031 24 T CA -0.506 61.596 62.100 0.003 0.000 0.993 24 T CB 2.056 70.935 68.868 0.017 0.000 1.045 24 T HN -0.109 nan 8.240 nan 0.000 0.454 25 L N 4.012 125.226 121.223 -0.015 0.000 1.990 25 L HA -0.009 4.331 4.340 -0.000 0.000 0.213 25 L C 2.344 179.198 176.870 -0.028 0.000 1.072 25 L CA 2.296 57.105 54.840 -0.052 0.000 0.755 25 L CB -0.532 41.484 42.059 -0.071 0.000 0.889 25 L HN 0.888 nan 8.230 nan 0.000 0.432 26 E N -0.590 119.629 120.200 0.032 0.000 2.070 26 E HA -0.324 4.026 4.350 -0.000 0.000 0.197 26 E C 2.324 178.978 176.600 0.091 0.000 1.004 26 E CA 1.817 58.269 56.400 0.086 0.000 0.805 26 E CB -0.206 29.560 29.700 0.110 0.000 0.744 26 E HN 0.528 nan 8.360 nan 0.000 0.451 27 K N -0.235 120.201 120.400 0.060 0.000 2.026 27 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 27 K C 2.065 178.698 176.600 0.056 0.000 1.048 27 K CA 1.165 57.488 56.287 0.060 0.000 0.929 27 K CB -0.184 32.340 32.500 0.041 0.000 0.713 27 K HN 0.185 nan 8.250 nan 0.000 0.439 28 A N 0.952 123.784 122.820 0.020 0.000 1.898 28 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 28 A C 2.294 179.871 177.584 -0.011 0.000 1.181 28 A CA 1.821 53.858 52.037 -0.001 0.000 0.620 28 A CB -0.741 18.235 19.000 -0.040 0.000 0.819 28 A HN 0.466 nan 8.150 nan 0.000 0.442 29 A N -0.314 122.475 122.820 -0.052 0.000 1.930 29 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 29 A C 1.969 179.625 177.584 0.120 0.000 1.175 29 A CA 2.101 54.057 52.037 -0.135 0.000 0.627 29 A CB -0.442 18.293 19.000 -0.442 0.000 0.815 29 A HN 0.539 nan 8.150 nan 0.000 0.443 30 E N -0.204 120.148 120.200 0.254 0.000 2.106 30 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 30 E C 1.950 178.664 176.600 0.190 0.000 0.984 30 E CA 1.651 58.226 56.400 0.291 0.000 0.806 30 E CB -0.385 29.434 29.700 0.199 0.000 0.750 30 E HN 0.594 nan 8.360 nan 0.000 0.458 31 M N -0.452 119.241 119.600 0.155 0.000 2.175 31 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 31 M C 1.882 178.305 176.300 0.206 0.000 1.063 31 M CA 1.169 56.578 55.300 0.182 0.000 1.119 31 M CB -0.052 32.651 32.600 0.171 0.000 1.377 31 M HN 0.341 nan 8.290 nan 0.000 0.415 32 L N 0.703 122.003 121.223 0.128 0.000 2.056 32 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 32 L C 2.247 179.206 176.870 0.149 0.000 1.078 32 L CA 2.020 56.916 54.840 0.092 0.000 0.749 32 L CB -0.788 41.258 42.059 -0.022 0.000 0.901 32 L HN 0.327 nan 8.230 nan 0.000 0.433 33 K N -1.133 119.360 120.400 0.154 0.000 2.057 33 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 33 K C 2.242 178.901 176.600 0.098 0.000 1.050 33 K CA 1.430 57.793 56.287 0.127 0.000 0.935 33 K CB -0.139 32.474 32.500 0.188 0.000 0.715 33 K HN 0.349 nan 8.250 nan 0.000 0.439 34 Q N 0.278 120.154 119.800 0.128 0.000 2.050 34 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 34 Q C 1.758 177.821 176.000 0.105 0.000 0.980 34 Q CA 1.866 57.728 55.803 0.098 0.000 0.840 34 Q CB -0.542 28.276 28.738 0.134 0.000 0.898 34 Q HN 0.404 nan 8.270 nan 0.000 0.424 35 F N 0.583 120.572 119.950 0.065 0.000 2.095 35 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 35 F C 2.054 177.863 175.800 0.015 0.000 1.104 35 F CA 1.876 59.930 58.000 0.090 0.000 1.232 35 F CB -0.078 38.942 39.000 0.033 0.000 0.987 35 F HN 0.045 nan 8.300 nan 0.000 0.475 36 R N -0.835 119.753 120.500 0.148 0.000 2.096 36 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 36 R C 2.135 178.369 176.300 -0.111 0.000 1.127 36 R CA 1.616 57.731 56.100 0.026 0.000 0.968 36 R CB -0.281 30.058 30.300 0.066 0.000 0.861 36 R HN 0.286 nan 8.270 nan 0.000 0.440 37 M N 0.441 119.980 119.600 -0.102 0.000 2.132 37 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 37 M C 1.238 177.390 176.300 -0.245 0.000 1.065 37 M CA 1.541 56.768 55.300 -0.123 0.000 1.122 37 M CB -0.604 31.949 32.600 -0.080 0.000 1.365 37 M HN 0.007 nan 8.290 nan 0.000 0.411 38 D N -0.796 119.367 120.400 -0.394 0.000 2.194 38 D HA -0.072 4.568 4.640 -0.000 0.000 0.204 38 D C 1.571 177.262 176.300 -1.015 0.000 0.964 38 D CA 1.117 54.699 54.000 -0.697 0.000 0.846 38 D CB 0.032 40.292 40.800 -0.898 0.000 0.962 38 D HN 0.472 nan 8.370 nan 0.000 0.490 39 H N -1.232 117.467 119.070 -0.618 0.000 3.058 39 H HA 0.180 4.736 4.556 -0.000 0.000 0.266 39 H C 0.458 175.199 175.328 -0.979 0.000 1.135 39 H CA 0.181 55.739 56.048 -0.817 0.000 1.174 39 H CB 0.796 29.887 29.762 -1.117 0.000 1.581 39 H HN 0.071 nan 8.280 nan 0.000 0.553 40 T N -0.362 113.844 114.554 -0.580 0.000 2.924 40 T HA 0.482 4.832 4.350 -0.000 0.000 0.291 40 T C 0.174 174.667 174.700 -0.345 0.000 1.045 40 T CA 0.036 61.825 62.100 -0.519 0.000 1.015 40 T CB 3.003 71.778 68.868 -0.155 0.000 1.103 40 T HN 0.426 nan 8.240 nan 0.000 0.496 41 T N -0.466 113.926 114.554 -0.271 0.000 0.541 41 T HA -0.079 4.271 4.350 -0.000 0.000 0.774 41 T C -2.106 172.450 174.700 -0.241 0.000 0.992 41 T CA 0.031 61.994 62.100 -0.228 0.000 4.077 41 T CB -1.972 66.752 68.868 -0.240 0.000 2.303 41 T HN 0.625 nan 8.240 nan 0.000 0.398 42 P HA 0.148 nan 4.420 nan 0.000 0.239 42 P C 0.959 178.370 177.300 0.184 0.000 1.184 42 P CA 0.632 63.729 63.100 -0.005 0.000 0.760 42 P CB -0.239 31.449 31.700 -0.021 0.000 0.884 43 F N 0.753 120.695 119.950 -0.014 0.000 2.693 43 F HA 0.177 4.704 4.527 -0.000 0.000 0.303 43 F C 1.547 177.291 175.800 -0.094 0.000 1.097 43 F CA -1.409 56.579 58.000 -0.020 0.000 1.330 43 F CB -0.859 38.137 39.000 -0.006 0.000 1.067 43 F HN -0.085 nan 8.300 nan 0.000 0.565 44 R N 0.515 120.985 120.500 -0.049 0.000 2.640 44 R HA -0.047 4.293 4.340 -0.000 0.000 0.270 44 R C 0.484 176.689 176.300 -0.158 0.000 1.024 44 R CA 0.309 56.270 56.100 -0.230 0.000 1.085 44 R CB -0.081 29.908 30.300 -0.517 0.000 0.963 44 R HN 0.284 nan 8.270 nan 0.000 0.426 45 N N -0.161 118.423 118.700 -0.192 0.000 2.443 45 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 45 N C 0.057 175.506 175.510 -0.102 0.000 1.037 45 N CA 1.154 54.126 53.050 -0.130 0.000 0.896 45 N CB 0.120 38.511 38.487 -0.161 0.000 0.959 45 N HN 0.682 nan 8.380 nan 0.000 0.442 46 S N -1.442 114.158 115.700 -0.166 0.000 2.543 46 S HA 0.261 4.731 4.470 -0.000 0.000 0.274 46 S C -1.332 173.218 174.600 -0.083 0.000 1.149 46 S CA -0.729 57.443 58.200 -0.047 0.000 0.866 46 S CB 0.479 63.658 63.200 -0.034 0.000 1.111 46 S HN 0.113 nan 8.310 nan 0.000 0.457 47 Y N 2.084 122.378 120.300 -0.010 0.000 2.571 47 Y HA 0.235 4.785 4.550 -0.000 0.000 0.275 47 Y C 1.979 177.906 175.900 0.044 0.000 1.179 47 Y CA 0.203 58.304 58.100 0.003 0.000 1.242 47 Y CB 0.309 38.773 38.460 0.006 0.000 1.126 47 Y HN 0.874 nan 8.280 nan 0.000 0.524 48 E N -0.115 120.185 120.200 0.165 0.000 2.204 48 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 48 E C 0.885 177.558 176.600 0.121 0.000 0.990 48 E CA 1.269 57.756 56.400 0.144 0.000 0.821 48 E CB -0.256 29.530 29.700 0.143 0.000 0.750 48 E HN 0.450 nan 8.360 nan 0.000 0.477 49 L N 1.243 122.520 121.223 0.089 0.000 2.872 49 L HA 0.142 4.482 4.340 -0.000 0.000 0.245 49 L C 1.124 178.088 176.870 0.156 0.000 1.211 49 L CA -0.281 54.582 54.840 0.037 0.000 1.013 49 L CB 0.130 42.048 42.059 -0.234 0.000 1.326 49 L HN 0.043 nan 8.230 nan 0.000 0.525 50 D N 1.310 121.822 120.400 0.186 0.000 2.149 50 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 50 D C 1.652 178.107 176.300 0.259 0.000 1.001 50 D CA 1.571 55.746 54.000 0.292 0.000 0.849 50 D CB 0.289 41.259 40.800 0.284 0.000 0.939 50 D HN 0.193 nan 8.370 nan 0.000 0.449 51 N N -0.126 118.657 118.700 0.139 0.000 2.467 51 N HA -0.031 4.709 4.740 -0.000 0.000 0.184 51 N C 0.242 175.759 175.510 0.012 0.000 1.106 51 N CA 0.634 53.717 53.050 0.056 0.000 0.892 51 N CB 0.370 38.869 38.487 0.020 0.000 0.969 51 N HN 0.403 nan 8.380 nan 0.000 0.454 52 D N -1.335 119.097 120.400 0.053 0.000 2.486 52 D HA -0.015 4.625 4.640 -0.000 0.000 0.243 52 D C 1.472 177.823 176.300 0.084 0.000 1.146 52 D CA -0.126 53.899 54.000 0.041 0.000 0.821 52 D CB 0.138 40.965 40.800 0.045 0.000 1.201 52 D HN 0.306 nan 8.370 nan 0.000 0.525 53 Y N 1.580 121.906 120.300 0.043 0.000 2.207 53 Y HA -0.103 4.447 4.550 -0.000 0.000 0.287 53 Y C 2.015 178.010 175.900 0.159 0.000 1.156 53 Y CA 0.997 59.164 58.100 0.113 0.000 1.182 53 Y CB -0.856 37.592 38.460 -0.020 0.000 0.979 53 Y HN -0.151 nan 8.280 nan 0.000 0.521 54 L N -1.182 119.572 121.223 -0.783 0.000 2.042 54 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 54 L C 2.494 179.289 176.870 -0.125 0.000 1.076 54 L CA 2.043 56.575 54.840 -0.514 0.000 0.749 54 L CB -0.736 41.013 42.059 -0.517 0.000 0.893 54 L HN 0.505 nan 8.230 nan 0.000 0.432 55 W N 0.727 121.900 121.300 -0.211 0.000 2.409 55 W HA -0.117 4.543 4.660 -0.000 0.000 0.299 55 W C 2.308 178.737 176.519 -0.150 0.000 1.203 55 W CA 1.199 58.464 57.345 -0.133 0.000 1.298 55 W CB -0.001 29.408 29.460 -0.084 0.000 1.127 55 W HN -0.049 nan 8.180 nan 0.000 0.528 56 I N 0.448 121.074 120.570 0.094 0.000 2.286 56 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 56 I C 2.438 178.223 176.117 -0.552 0.000 1.115 56 I CA 1.912 63.083 61.300 -0.214 0.000 1.392 56 I CB -0.756 37.051 38.000 -0.321 0.000 1.065 56 I HN 0.105 nan 8.210 nan 0.000 0.418 57 E N 1.533 121.477 120.200 -0.427 0.000 2.085 57 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 57 E C 2.278 178.678 176.600 -0.332 0.000 0.994 57 E CA 1.473 57.639 56.400 -0.390 0.000 0.801 57 E CB -0.031 29.681 29.700 0.021 0.000 0.743 57 E HN 0.485 nan 8.360 nan 0.000 0.453 58 A N 1.288 123.915 122.820 -0.321 0.000 1.933 58 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 58 A C 2.082 179.433 177.584 -0.389 0.000 1.175 58 A CA 1.421 53.261 52.037 -0.327 0.000 0.628 58 A CB -0.330 18.459 19.000 -0.351 0.000 0.814 58 A HN 0.078 nan 8.150 nan 0.000 0.444 59 K N -0.810 119.273 120.400 -0.530 0.000 2.097 59 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 59 K C 1.844 178.262 176.600 -0.304 0.000 1.050 59 K CA 0.916 56.921 56.287 -0.470 0.000 0.938 59 K CB -0.635 31.509 32.500 -0.592 0.000 0.718 59 K HN 0.424 nan 8.250 nan 0.000 0.442 60 L N 2.134 123.164 121.223 -0.321 0.000 2.056 60 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 60 L C 1.904 178.654 176.870 -0.200 0.000 1.078 60 L CA 1.685 56.380 54.840 -0.241 0.000 0.749 60 L CB -0.474 41.388 42.059 -0.329 0.000 0.901 60 L HN 0.171 nan 8.230 nan 0.000 0.433 61 E N -0.516 119.553 120.200 -0.220 0.000 2.058 61 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 61 E C 1.955 178.458 176.600 -0.162 0.000 0.997 61 E CA 1.631 57.920 56.400 -0.184 0.000 0.801 61 E CB -0.141 29.450 29.700 -0.181 0.000 0.746 61 E HN 0.609 nan 8.360 nan 0.000 0.450 62 E N 0.718 120.816 120.200 -0.171 0.000 2.085 62 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 62 E C 2.036 178.566 176.600 -0.116 0.000 0.994 62 E CA 1.116 57.432 56.400 -0.140 0.000 0.801 62 E CB -0.028 29.579 29.700 -0.155 0.000 0.743 62 E HN -0.060 nan 8.360 nan 0.000 0.453 63 K N 0.911 121.239 120.400 -0.120 0.000 2.025 63 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 63 K C 1.952 178.492 176.600 -0.100 0.000 1.049 63 K CA 0.893 57.122 56.287 -0.095 0.000 0.933 63 K CB -0.463 31.988 32.500 -0.082 0.000 0.714 63 K HN -0.029 nan 8.250 nan 0.000 0.438 64 V N 1.006 120.847 119.914 -0.122 0.000 2.343 64 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 64 V C 2.328 178.331 176.094 -0.153 0.000 1.051 64 V CA 1.938 64.148 62.300 -0.150 0.000 1.036 64 V CB -0.928 30.786 31.823 -0.182 0.000 0.654 64 V HN 0.452 nan 8.190 nan 0.000 0.451 65 A N -0.100 122.646 122.820 -0.123 0.000 1.865 65 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 65 A C 2.413 179.975 177.584 -0.036 0.000 1.191 65 A CA 2.247 54.243 52.037 -0.068 0.000 0.623 65 A CB -0.871 18.100 19.000 -0.047 0.000 0.826 65 A HN 0.311 nan 8.150 nan 0.000 0.444 66 V N 0.101 119.980 119.914 -0.059 0.000 2.332 66 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 66 V C 2.596 178.652 176.094 -0.063 0.000 1.055 66 V CA 2.148 64.413 62.300 -0.058 0.000 1.038 66 V CB -0.769 31.017 31.823 -0.060 0.000 0.651 66 V HN 0.561 nan 8.190 nan 0.000 0.450 67 L N -0.504 120.672 121.223 -0.079 0.000 2.093 67 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 67 L C 2.552 179.350 176.870 -0.121 0.000 1.085 67 L CA 1.759 56.549 54.840 -0.084 0.000 0.755 67 L CB -0.560 41.446 42.059 -0.089 0.000 0.904 67 L HN 0.289 nan 8.230 nan 0.000 0.435 68 K N 0.397 120.688 120.400 -0.180 0.000 2.057 68 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 68 K C 2.142 178.680 176.600 -0.103 0.000 1.050 68 K CA 1.226 57.306 56.287 -0.345 0.000 0.935 68 K CB -0.063 32.167 32.500 -0.450 0.000 0.715 68 K HN 0.256 nan 8.250 nan 0.000 0.439 69 A N 1.170 124.015 122.820 0.041 0.000 1.972 69 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 69 A C 1.997 179.551 177.584 -0.049 0.000 1.169 69 A CA 1.187 53.186 52.037 -0.064 0.000 0.635 69 A CB -0.327 18.534 19.000 -0.231 0.000 0.810 69 A HN 0.286 nan 8.150 nan 0.000 0.446 70 R N -1.051 119.430 120.500 -0.032 0.000 2.153 70 R HA 0.093 4.433 4.340 -0.000 0.000 0.218 70 R C 2.233 178.560 176.300 0.046 0.000 1.072 70 R CA 0.939 57.034 56.100 -0.008 0.000 0.990 70 R CB -0.171 30.118 30.300 -0.019 0.000 0.889 70 R HN 0.505 nan 8.270 nan 0.000 0.452 71 A N 0.380 123.245 122.820 0.076 0.000 1.997 71 A HA 0.119 4.439 4.320 -0.000 0.000 0.212 71 A C 0.297 178.118 177.584 0.394 0.000 1.178 71 A CA 0.294 52.441 52.037 0.183 0.000 0.698 71 A CB 0.175 19.273 19.000 0.165 0.000 0.842 71 A HN 0.008 nan 8.150 nan 0.000 0.458 72 F N 1.523 121.521 119.950 0.081 0.000 2.384 72 F HA 0.341 4.868 4.527 -0.000 0.000 0.338 72 F C 0.736 176.589 175.800 0.089 0.000 1.103 72 F CA -2.092 55.970 58.000 0.104 0.000 1.157 72 F CB 0.459 39.568 39.000 0.180 0.000 1.167 72 F HN 0.357 nan 8.300 nan 0.000 0.529 73 N N 0.790 119.606 118.700 0.194 0.000 2.347 73 N HA 0.062 4.802 4.740 -0.000 0.000 0.253 73 N C 0.534 176.143 175.510 0.166 0.000 1.274 73 N CA -0.329 52.794 53.050 0.121 0.000 0.941 73 N CB 0.227 38.748 38.487 0.057 0.000 1.200 73 N HN 0.594 nan 8.380 nan 0.000 0.514 74 E N -0.808 119.460 120.200 0.114 0.000 2.118 74 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 74 E C 1.550 178.247 176.600 0.162 0.000 0.992 74 E CA 1.196 57.673 56.400 0.128 0.000 0.804 74 E CB -0.172 29.570 29.700 0.070 0.000 0.741 74 E HN 0.382 nan 8.360 nan 0.000 0.458 75 V N 1.963 121.959 119.914 0.137 0.000 2.295 75 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 75 V C 1.682 177.876 176.094 0.167 0.000 1.049 75 V CA 2.042 64.447 62.300 0.176 0.000 1.024 75 V CB -0.400 31.513 31.823 0.151 0.000 0.648 75 V HN 0.182 nan 8.190 nan 0.000 0.447 76 D N -0.671 119.789 120.400 0.099 0.000 2.144 76 D HA -0.162 4.478 4.640 -0.000 0.000 0.200 76 D C 1.846 178.283 176.300 0.229 0.000 0.978 76 D CA 1.101 55.107 54.000 0.011 0.000 0.833 76 D CB -0.340 40.237 40.800 -0.372 0.000 0.961 76 D HN 0.454 nan 8.370 nan 0.000 0.470 77 F N 1.614 121.711 119.950 0.244 0.000 2.216 77 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 77 F C 2.173 178.028 175.800 0.091 0.000 1.085 77 F CA 1.351 59.504 58.000 0.255 0.000 1.326 77 F CB 0.212 39.296 39.000 0.139 0.000 1.027 77 F HN -0.169 nan 8.300 nan 0.000 0.497 78 R N -1.449 119.081 120.500 0.049 0.000 2.100 78 R HA -0.020 4.320 4.340 -0.000 0.000 0.220 78 R C 1.274 177.376 176.300 -0.328 0.000 1.091 78 R CA 1.219 57.182 56.100 -0.230 0.000 0.986 78 R CB -0.321 29.702 30.300 -0.461 0.000 0.888 78 R HN 0.410 nan 8.270 nan 0.000 0.444 79 H N -0.576 118.586 119.070 0.152 0.000 2.986 79 H HA 0.325 4.881 4.556 -0.000 0.000 0.267 79 H C -0.025 175.260 175.328 -0.072 0.000 1.072 79 H CA -0.018 56.075 56.048 0.076 0.000 1.202 79 H CB 0.986 30.794 29.762 0.076 0.000 1.535 79 H HN -0.043 nan 8.280 nan 0.000 0.522 80 K N 1.669 122.109 120.400 0.067 0.000 2.208 80 K HA 0.288 4.608 4.320 -0.000 0.000 0.247 80 K C 0.329 177.011 176.600 0.137 0.000 0.953 80 K CA -0.484 55.836 56.287 0.054 0.000 0.837 80 K CB 2.206 34.685 32.500 -0.035 0.000 1.131 80 K HN 0.046 nan 8.250 nan 0.000 0.431 81 T N -1.820 112.818 114.554 0.139 0.000 2.816 81 T HA 0.210 4.560 4.350 -0.000 0.000 0.282 81 T C 1.304 176.109 174.700 0.174 0.000 0.993 81 T CA -0.337 61.847 62.100 0.141 0.000 0.994 81 T CB 1.256 70.278 68.868 0.257 0.000 1.025 81 T HN 0.575 nan 8.240 nan 0.000 0.529 82 A N -0.008 122.744 122.820 -0.112 0.000 2.125 82 A HA 0.115 4.435 4.320 -0.000 0.000 0.219 82 A C 1.620 179.108 177.584 -0.161 0.000 1.156 82 A CA 0.826 52.684 52.037 -0.299 0.000 0.671 82 A CB -1.102 17.533 19.000 -0.608 0.000 0.794 82 A HN 0.827 nan 8.150 nan 0.000 0.459 83 F N -1.114 118.927 119.950 0.151 0.000 2.765 83 F HA 0.329 4.856 4.527 -0.000 0.000 0.302 83 F C 1.839 177.726 175.800 0.146 0.000 1.111 83 F CA 0.583 58.660 58.000 0.129 0.000 1.359 83 F CB 0.310 39.361 39.000 0.085 0.000 1.097 83 F HN 0.364 nan 8.300 nan 0.000 0.577 84 G N 0.548 109.534 108.800 0.311 0.000 2.176 84 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 84 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 84 G C 0.002 174.969 174.900 0.112 0.000 0.979 84 G CA -0.306 44.890 45.100 0.159 0.000 0.641 84 G HN 0.394 nan 8.290 nan 0.000 0.530 85 E N 0.371 120.673 120.200 0.170 0.000 2.349 85 E HA 0.437 4.787 4.350 -0.000 0.000 0.262 85 E C -0.210 176.415 176.600 0.042 0.000 1.088 85 E CA -0.384 56.085 56.400 0.116 0.000 0.899 85 E CB 0.810 30.618 29.700 0.180 0.000 1.044 85 E HN 0.276 nan 8.360 nan 0.000 0.420 86 D N 0.691 121.086 120.400 -0.007 0.000 2.339 86 D HA 0.147 4.787 4.640 -0.000 0.000 0.256 86 D C 0.538 176.753 176.300 -0.142 0.000 1.214 86 D CA 0.070 54.030 54.000 -0.067 0.000 0.877 86 D CB 1.020 41.782 40.800 -0.063 0.000 1.111 86 D HN 0.472 nan 8.370 nan 0.000 0.478 87 A N 4.936 127.602 122.820 -0.257 0.000 1.908 87 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 87 A C 2.015 179.284 177.584 -0.526 0.000 1.181 87 A CA 1.532 53.303 52.037 -0.442 0.000 0.627 87 A CB -0.488 18.079 19.000 -0.721 0.000 0.818 87 A HN 0.694 nan 8.150 nan 0.000 0.445 88 K N -0.219 119.828 120.400 -0.588 0.000 2.026 88 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 88 K C 2.265 178.805 176.600 -0.100 0.000 1.048 88 K CA 1.635 57.789 56.287 -0.221 0.000 0.929 88 K CB -0.212 32.264 32.500 -0.039 0.000 0.713 88 K HN 0.440 nan 8.250 nan 0.000 0.439 89 S N 0.426 116.063 115.700 -0.106 0.000 2.359 89 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 89 S C 1.969 176.527 174.600 -0.070 0.000 1.035 89 S CA 1.509 59.669 58.200 -0.065 0.000 1.018 89 S CB -0.268 62.902 63.200 -0.051 0.000 0.876 89 S HN 0.140 nan 8.310 nan 0.000 0.448 90 V N 1.956 121.807 119.914 -0.105 0.000 2.295 90 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 90 V C 2.257 178.285 176.094 -0.110 0.000 1.049 90 V CA 1.646 63.861 62.300 -0.140 0.000 1.024 90 V CB -0.753 30.881 31.823 -0.314 0.000 0.648 90 V HN 0.366 nan 8.190 nan 0.000 0.447 91 L N 0.743 121.922 121.223 -0.074 0.000 1.970 91 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 91 L C 2.163 178.973 176.870 -0.099 0.000 1.071 91 L CA 2.328 57.139 54.840 -0.048 0.000 0.751 91 L CB -1.101 41.006 42.059 0.080 0.000 0.889 91 L HN 0.317 nan 8.230 nan 0.000 0.432 92 D N -0.238 120.129 120.400 -0.055 0.000 2.123 92 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 92 D C 2.128 178.388 176.300 -0.066 0.000 0.992 92 D CA 1.520 55.487 54.000 -0.055 0.000 0.833 92 D CB -0.724 40.059 40.800 -0.029 0.000 0.954 92 D HN 0.562 nan 8.370 nan 0.000 0.455 93 G N 0.066 108.832 108.800 -0.057 0.000 2.440 93 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 93 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 93 G C 1.687 176.555 174.900 -0.053 0.000 1.154 93 G CA 1.555 46.631 45.100 -0.041 0.000 0.767 93 G HN 0.260 nan 8.290 nan 0.000 0.552 94 T N 0.743 115.244 114.554 -0.090 0.000 2.821 94 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 94 T C 2.517 177.112 174.700 -0.175 0.000 1.046 94 T CA 1.042 63.066 62.100 -0.126 0.000 1.139 94 T CB -0.180 68.542 68.868 -0.243 0.000 0.871 94 T HN 0.066 nan 8.240 nan 0.000 0.454 95 V N 1.758 121.553 119.914 -0.198 0.000 2.427 95 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 95 V C 2.901 178.930 176.094 -0.108 0.000 1.051 95 V CA 1.558 63.751 62.300 -0.178 0.000 1.048 95 V CB -1.200 30.527 31.823 -0.161 0.000 0.666 95 V HN 0.526 nan 8.190 nan 0.000 0.456 96 A N -0.222 122.551 122.820 -0.079 0.000 1.877 96 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 96 A C 2.305 179.865 177.584 -0.039 0.000 1.186 96 A CA 2.123 54.131 52.037 -0.050 0.000 0.620 96 A CB -0.476 18.502 19.000 -0.036 0.000 0.822 96 A HN 0.510 nan 8.150 nan 0.000 0.443 97 K N -1.610 118.769 120.400 -0.036 0.000 2.063 97 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 97 K C 2.081 178.669 176.600 -0.021 0.000 1.048 97 K CA 1.807 58.085 56.287 -0.016 0.000 0.928 97 K CB -0.251 32.249 32.500 0.001 0.000 0.713 97 K HN 0.474 nan 8.250 nan 0.000 0.442 98 M N 1.557 121.127 119.600 -0.049 0.000 2.117 98 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 98 M C 1.130 177.406 176.300 -0.040 0.000 1.065 98 M CA 1.708 56.976 55.300 -0.052 0.000 1.114 98 M CB -0.230 32.306 32.600 -0.107 0.000 1.361 98 M HN 0.023 nan 8.290 nan 0.000 0.408 99 N N 0.204 118.876 118.700 -0.047 0.000 2.453 99 N HA 0.026 4.766 4.740 -0.000 0.000 0.183 99 N C 1.290 176.788 175.510 -0.020 0.000 1.041 99 N CA 1.293 54.322 53.050 -0.036 0.000 0.900 99 N CB -0.352 38.111 38.487 -0.040 0.000 0.961 99 N HN 0.541 nan 8.380 nan 0.000 0.443 100 A N 0.010 122.821 122.820 -0.014 0.000 2.220 100 A HA 0.468 4.788 4.320 -0.000 0.000 0.211 100 A C 0.996 178.584 177.584 0.006 0.000 1.176 100 A CA -0.043 51.992 52.037 -0.003 0.000 0.834 100 A CB -0.121 18.878 19.000 -0.002 0.000 0.868 100 A HN 0.193 nan 8.150 nan 0.000 0.488 101 A N -0.058 122.766 122.820 0.008 0.000 2.567 101 A HA 0.406 4.726 4.320 -0.000 0.000 0.240 101 A C 1.422 179.021 177.584 0.024 0.000 1.053 101 A CA 0.805 52.855 52.037 0.022 0.000 0.755 101 A CB -0.043 18.971 19.000 0.023 0.000 0.978 101 A HN 0.775 nan 8.150 nan 0.000 0.507 102 K N 1.402 121.825 120.400 0.038 0.000 2.305 102 K HA 0.225 4.545 4.320 -0.000 0.000 0.199 102 K C 0.218 176.847 176.600 0.049 0.000 1.047 102 K CA 1.854 58.166 56.287 0.041 0.000 0.976 102 K CB -0.525 32.003 32.500 0.046 0.000 0.765 102 K HN 1.097 nan 8.250 nan 0.000 0.474 103 D N -3.196 117.240 120.400 0.061 0.000 2.665 103 D HA 0.109 4.749 4.640 -0.000 0.000 0.287 103 D C 0.510 176.808 176.300 -0.003 0.000 1.266 103 D CA -0.273 53.758 54.000 0.051 0.000 0.830 103 D CB 0.548 41.436 40.800 0.147 0.000 1.356 103 D HN 0.054 nan 8.370 nan 0.000 0.437 104 K N -0.493 119.821 120.400 -0.143 0.000 2.280 104 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 104 K C 0.783 177.214 176.600 -0.281 0.000 1.047 104 K CA 0.753 56.873 56.287 -0.278 0.000 0.942 104 K CB -0.262 31.953 32.500 -0.474 0.000 0.739 104 K HN 0.532 nan 8.250 nan 0.000 0.457 105 W N 2.157 123.482 121.300 0.042 0.000 2.453 105 W HA 0.035 4.695 4.660 -0.000 0.000 0.289 105 W C 2.339 178.895 176.519 0.062 0.000 1.215 105 W CA 0.651 58.027 57.345 0.052 0.000 1.297 105 W CB -0.026 29.452 29.460 0.030 0.000 1.113 105 W HN 0.221 nan 8.180 nan 0.000 0.551 106 E N 0.779 121.126 120.200 0.245 0.000 2.072 106 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 106 E C 2.299 178.978 176.600 0.131 0.000 0.985 106 E CA 1.309 57.806 56.400 0.162 0.000 0.801 106 E CB -0.202 29.568 29.700 0.116 0.000 0.750 106 E HN 0.151 nan 8.360 nan 0.000 0.452 107 A N 1.896 124.772 122.820 0.093 0.000 1.877 107 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 107 A C 2.028 179.686 177.584 0.123 0.000 1.186 107 A CA 1.935 54.017 52.037 0.075 0.000 0.620 107 A CB -0.784 18.230 19.000 0.024 0.000 0.822 107 A HN 0.571 nan 8.150 nan 0.000 0.443 108 E N 0.173 120.448 120.200 0.125 0.000 2.153 108 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 108 E C 1.800 178.560 176.600 0.267 0.000 0.988 108 E CA 1.431 57.930 56.400 0.165 0.000 0.811 108 E CB -0.304 29.484 29.700 0.145 0.000 0.746 108 E HN 0.612 nan 8.360 nan 0.000 0.466 109 K N 0.268 120.844 120.400 0.293 0.000 2.057 109 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 109 K C 2.178 178.939 176.600 0.269 0.000 1.050 109 K CA 1.235 57.716 56.287 0.322 0.000 0.935 109 K CB -0.048 32.575 32.500 0.205 0.000 0.715 109 K HN 0.161 nan 8.250 nan 0.000 0.439 110 I N 0.998 121.696 120.570 0.213 0.000 2.142 110 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 110 I C 2.512 178.788 176.117 0.266 0.000 1.078 110 I CA 1.685 63.100 61.300 0.192 0.000 1.343 110 I CB -1.299 36.765 38.000 0.107 0.000 1.046 110 I HN 0.300 nan 8.210 nan 0.000 0.405 111 H N 1.446 120.595 119.070 0.132 0.000 2.293 111 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 111 H C 2.330 177.795 175.328 0.229 0.000 1.082 111 H CA 1.828 57.963 56.048 0.144 0.000 1.308 111 H CB -0.376 29.428 29.762 0.070 0.000 1.375 111 H HN 0.235 nan 8.280 nan 0.000 0.495 112 I N -0.142 120.617 120.570 0.316 0.000 2.163 112 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 112 I C 2.825 179.102 176.117 0.268 0.000 1.085 112 I CA 1.376 62.791 61.300 0.191 0.000 1.347 112 I CB -0.677 37.354 38.000 0.052 0.000 1.044 112 I HN 0.324 nan 8.210 nan 0.000 0.408 113 G N 0.457 109.444 108.800 0.311 0.000 2.422 113 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 113 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 113 G C 1.599 176.694 174.900 0.324 0.000 1.146 113 G CA 0.448 45.714 45.100 0.276 0.000 0.769 113 G HN 0.358 nan 8.290 nan 0.000 0.547 114 F N 1.635 121.752 119.950 0.280 0.000 2.134 114 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 114 F C 2.788 178.866 175.800 0.462 0.000 1.097 114 F CA 1.464 59.695 58.000 0.384 0.000 1.264 114 F CB -0.101 39.064 39.000 0.274 0.000 1.001 114 F HN 0.000 nan 8.300 nan 0.000 0.479 115 R N -0.036 120.713 120.500 0.414 0.000 2.066 115 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 115 R C 2.280 178.656 176.300 0.128 0.000 1.131 115 R CA 1.848 58.159 56.100 0.352 0.000 0.955 115 R CB -0.644 29.887 30.300 0.385 0.000 0.851 115 R HN 0.433 nan 8.270 nan 0.000 0.432 116 Q N -0.181 119.682 119.800 0.105 0.000 2.124 116 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 116 Q C 2.026 177.997 176.000 -0.049 0.000 0.977 116 Q CA 1.658 57.479 55.803 0.029 0.000 0.850 116 Q CB -0.020 28.743 28.738 0.040 0.000 0.901 116 Q HN 0.366 nan 8.270 nan 0.000 0.429 117 A N -0.639 122.115 122.820 -0.109 0.000 1.943 117 A HA -0.045 4.275 4.320 -0.000 0.000 0.213 117 A C 1.043 178.275 177.584 -0.586 0.000 1.181 117 A CA 0.702 52.527 52.037 -0.353 0.000 0.653 117 A CB -0.110 18.597 19.000 -0.488 0.000 0.833 117 A HN 0.388 nan 8.150 nan 0.000 0.451 118 Y N -0.444 119.751 120.300 -0.175 0.000 2.481 118 Y HA 0.279 4.829 4.550 -0.000 0.000 0.247 118 Y C 0.749 176.357 175.900 -0.485 0.000 1.151 118 Y CA -0.518 57.424 58.100 -0.264 0.000 1.238 118 Y CB 0.258 38.487 38.460 -0.385 0.000 1.179 118 Y HN 0.065 nan 8.280 nan 0.000 0.524 119 K N 2.695 122.793 120.400 -0.504 0.000 2.550 119 K HA -0.015 4.305 4.320 -0.000 0.000 0.280 119 K C -2.583 173.619 176.600 -0.665 0.000 0.987 119 K CA -1.372 54.329 56.287 -0.976 0.000 1.048 119 K CB 0.329 32.543 32.500 -0.477 0.000 0.879 119 K HN -0.061 nan 8.250 nan 0.000 0.491 120 P HA -0.056 nan 4.420 nan 0.000 0.266 120 P C -2.244 174.884 177.300 -0.287 0.000 1.193 120 P CA -0.814 62.060 63.100 -0.376 0.000 0.770 120 P CB 0.259 31.791 31.700 -0.279 0.000 0.836 121 P HA 0.037 nan 4.420 nan 0.000 0.255 121 P C 0.656 177.785 177.300 -0.286 0.000 1.427 121 P CA 0.399 63.354 63.100 -0.242 0.000 0.863 121 P CB -0.085 31.494 31.700 -0.203 0.000 1.444 122 I N -0.408 119.994 120.570 -0.280 0.000 2.188 122 I HA 0.050 4.220 4.170 -0.000 0.000 0.237 122 I C 1.609 177.640 176.117 -0.143 0.000 1.073 122 I CA 0.850 61.983 61.300 -0.278 0.000 1.359 122 I CB -0.792 37.074 38.000 -0.224 0.000 1.083 122 I HN 0.131 nan 8.210 nan 0.000 0.412 123 M N 1.758 121.324 119.600 -0.058 0.000 2.277 123 M HA 0.342 4.822 4.480 -0.000 0.000 0.350 123 M C -2.403 173.897 176.300 0.000 0.000 1.180 123 M CA -1.480 53.850 55.300 0.050 0.000 1.103 123 M CB 1.708 34.427 32.600 0.198 0.000 1.577 123 M HN -0.235 nan 8.290 nan 0.000 0.459 124 P HA -0.065 nan 4.420 nan 0.000 0.266 124 P C 0.824 178.209 177.300 0.142 0.000 1.195 124 P CA -0.261 62.853 63.100 0.023 0.000 0.768 124 P CB 0.398 32.178 31.700 0.133 0.000 0.838 125 V N 0.904 120.861 119.914 0.072 0.000 2.324 125 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 125 V C 1.702 177.897 176.094 0.168 0.000 1.060 125 V CA 1.992 64.377 62.300 0.141 0.000 1.042 125 V CB -1.299 30.574 31.823 0.083 0.000 0.650 125 V HN 0.381 nan 8.190 nan 0.000 0.450 126 N N 0.305 119.048 118.700 0.071 0.000 2.069 126 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 126 N C 1.779 177.253 175.510 -0.060 0.000 1.031 126 N CA 2.485 55.508 53.050 -0.046 0.000 0.852 126 N CB -0.650 37.724 38.487 -0.188 0.000 1.018 126 N HN 0.727 nan 8.380 nan 0.000 0.423 127 Y N -0.354 120.022 120.300 0.126 0.000 2.200 127 Y HA -0.089 4.461 4.550 -0.000 0.000 0.290 127 Y C 2.229 178.252 175.900 0.205 0.000 1.137 127 Y CA 0.643 58.826 58.100 0.138 0.000 1.163 127 Y CB -0.538 38.007 38.460 0.140 0.000 0.988 127 Y HN -0.022 nan 8.280 nan 0.000 0.518 128 F N 0.382 120.500 119.950 0.279 0.000 2.102 128 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 128 F C 1.833 177.777 175.800 0.241 0.000 1.105 128 F CA 1.558 59.733 58.000 0.292 0.000 1.239 128 F CB -0.480 38.622 39.000 0.171 0.000 0.991 128 F HN -0.079 nan 8.300 nan 0.000 0.474 129 L N -0.404 120.910 121.223 0.152 0.000 2.291 129 L HA -0.131 4.209 4.340 -0.000 0.000 0.214 129 L C 1.978 178.824 176.870 -0.040 0.000 1.120 129 L CA 1.092 55.944 54.840 0.019 0.000 0.799 129 L CB -0.713 41.399 42.059 0.089 0.000 0.925 129 L HN 0.126 nan 8.230 nan 0.000 0.446 130 D N 0.398 120.788 120.400 -0.017 0.000 2.149 130 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 130 D C 2.087 178.325 176.300 -0.103 0.000 0.972 130 D CA 1.335 55.306 54.000 -0.048 0.000 0.835 130 D CB 0.125 40.904 40.800 -0.034 0.000 0.966 130 D HN 0.199 nan 8.370 nan 0.000 0.476 131 G N 0.511 109.235 108.800 -0.127 0.000 2.402 131 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 131 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 131 G C 1.602 176.275 174.900 -0.377 0.000 1.162 131 G CA 0.444 45.354 45.100 -0.317 0.000 0.777 131 G HN 0.195 nan 8.290 nan 0.000 0.539 132 E N 0.311 120.326 120.200 -0.308 0.000 2.085 132 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 132 E C 2.440 178.957 176.600 -0.138 0.000 0.994 132 E CA 0.820 57.095 56.400 -0.209 0.000 0.801 132 E CB -0.304 29.321 29.700 -0.125 0.000 0.743 132 E HN 0.496 nan 8.360 nan 0.000 0.453 133 R N 0.845 121.275 120.500 -0.117 0.000 2.080 133 R HA -0.201 4.139 4.340 -0.000 0.000 0.236 133 R C 2.227 178.465 176.300 -0.104 0.000 1.137 133 R CA 1.966 58.016 56.100 -0.082 0.000 0.943 133 R CB -0.106 30.153 30.300 -0.067 0.000 0.846 133 R HN 0.211 nan 8.270 nan 0.000 0.431 134 Q N 0.127 119.837 119.800 -0.149 0.000 2.049 134 Q HA -0.059 4.281 4.340 -0.000 0.000 0.198 134 Q C 2.360 178.242 176.000 -0.196 0.000 0.971 134 Q CA 1.427 57.137 55.803 -0.155 0.000 0.833 134 Q CB -0.005 28.635 28.738 -0.163 0.000 0.896 134 Q HN 0.377 nan 8.270 nan 0.000 0.434 135 L N -0.120 120.910 121.223 -0.322 0.000 2.056 135 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 135 L C 2.417 179.149 176.870 -0.231 0.000 1.078 135 L CA 1.149 55.744 54.840 -0.408 0.000 0.749 135 L CB -0.842 40.718 42.059 -0.831 0.000 0.901 135 L HN 0.344 nan 8.230 nan 0.000 0.433 136 G N -0.761 107.957 108.800 -0.135 0.000 2.422 136 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 136 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 136 G C 1.587 176.502 174.900 0.025 0.000 1.146 136 G CA 1.242 46.401 45.100 0.098 0.000 0.769 136 G HN 0.257 nan 8.290 nan 0.000 0.547 137 T N 0.407 114.944 114.554 -0.028 0.000 2.652 137 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 137 T C 2.472 177.156 174.700 -0.028 0.000 1.039 137 T CA 1.564 63.646 62.100 -0.030 0.000 1.153 137 T CB -0.114 68.728 68.868 -0.044 0.000 0.863 137 T HN 0.239 nan 8.240 nan 0.000 0.428 138 R N 0.750 121.226 120.500 -0.041 0.000 2.081 138 R HA 0.029 4.369 4.340 -0.000 0.000 0.235 138 R C 2.210 178.498 176.300 -0.019 0.000 1.131 138 R CA 0.999 57.078 56.100 -0.035 0.000 0.960 138 R CB -1.047 29.223 30.300 -0.050 0.000 0.856 138 R HN 0.297 nan 8.270 nan 0.000 0.436 139 L N 0.114 121.340 121.223 0.006 0.000 2.012 139 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 139 L C 2.008 178.874 176.870 -0.008 0.000 1.073 139 L CA 1.980 56.834 54.840 0.022 0.000 0.748 139 L CB -0.423 41.700 42.059 0.108 0.000 0.891 139 L HN 0.309 nan 8.230 nan 0.000 0.431 140 M N -1.162 118.436 119.600 -0.003 0.000 2.132 140 M HA -0.207 4.273 4.480 -0.000 0.000 0.263 140 M C 2.143 178.426 176.300 -0.028 0.000 1.065 140 M CA 1.768 57.056 55.300 -0.020 0.000 1.122 140 M CB -0.460 32.127 32.600 -0.021 0.000 1.365 140 M HN 0.298 nan 8.290 nan 0.000 0.411 141 E N 0.540 120.724 120.200 -0.026 0.000 2.085 141 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 141 E C 1.993 178.576 176.600 -0.028 0.000 0.994 141 E CA 1.239 57.623 56.400 -0.026 0.000 0.801 141 E CB -0.212 29.474 29.700 -0.024 0.000 0.743 141 E HN 0.493 nan 8.360 nan 0.000 0.453 142 L N 0.106 121.307 121.223 -0.037 0.000 2.072 142 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 142 L C 2.575 179.399 176.870 -0.076 0.000 1.079 142 L CA 1.008 55.817 54.840 -0.053 0.000 0.752 142 L CB -0.255 41.766 42.059 -0.063 0.000 0.906 142 L HN 0.015 nan 8.230 nan 0.000 0.436 143 R N -0.041 120.412 120.500 -0.078 0.000 2.092 143 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 143 R C 1.572 177.900 176.300 0.047 0.000 1.119 143 R CA 1.012 57.066 56.100 -0.076 0.000 0.970 143 R CB -0.211 30.053 30.300 -0.060 0.000 0.864 143 R HN 0.379 nan 8.270 nan 0.000 0.440 144 N N 0.761 119.481 118.700 0.033 0.000 2.461 144 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 144 N C -0.152 175.381 175.510 0.039 0.000 1.134 144 N CA 0.163 53.234 53.050 0.036 0.000 0.878 144 N CB 0.187 38.623 38.487 -0.085 0.000 0.972 144 N HN 0.051 nan 8.380 nan 0.000 0.456 145 L N 2.208 123.448 121.223 0.027 0.000 2.313 145 L HA 0.183 4.523 4.340 -0.000 0.000 0.282 145 L C 0.021 176.915 176.870 0.040 0.000 1.092 145 L CA 0.108 54.962 54.840 0.025 0.000 0.831 145 L CB 0.042 42.105 42.059 0.006 0.000 1.159 145 L HN 0.121 nan 8.230 nan 0.000 0.442 146 N N 3.701 122.439 118.700 0.064 0.000 2.725 146 N HA -0.343 4.397 4.740 -0.000 0.000 0.251 146 N C 0.710 176.257 175.510 0.063 0.000 1.031 146 N CA 1.229 54.326 53.050 0.078 0.000 0.720 146 N CB -1.575 36.943 38.487 0.052 0.000 0.930 146 N HN 0.803 nan 8.380 nan 0.000 0.543 147 Y N -0.071 120.150 120.300 -0.130 0.000 2.241 147 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 147 Y C 1.455 177.096 175.900 -0.432 0.000 1.166 147 Y CA 1.966 59.858 58.100 -0.346 0.000 1.203 147 Y CB -0.094 38.025 38.460 -0.568 0.000 0.977 147 Y HN 0.404 nan 8.280 nan 0.000 0.529 148 Y N -1.437 118.935 120.300 0.119 0.000 2.467 148 Y HA 0.100 4.650 4.550 -0.000 0.000 0.250 148 Y C 1.611 177.521 175.900 0.017 0.000 1.155 148 Y CA -0.201 57.927 58.100 0.046 0.000 1.249 148 Y CB -0.044 38.474 38.460 0.097 0.000 1.146 148 Y HN 0.023 nan 8.280 nan 0.000 0.524 149 D N 0.205 120.678 120.400 0.121 0.000 2.117 149 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 149 D C 0.583 176.916 176.300 0.055 0.000 0.987 149 D CA 1.285 55.336 54.000 0.084 0.000 0.829 149 D CB -0.384 40.454 40.800 0.063 0.000 0.961 149 D HN 0.078 nan 8.370 nan 0.000 0.460 150 T N 3.015 117.585 114.554 0.027 0.000 2.799 150 T HA 0.260 4.610 4.350 -0.000 0.000 0.296 150 T C -2.294 172.422 174.700 0.027 0.000 0.947 150 T CA -1.179 60.936 62.100 0.026 0.000 1.141 150 T CB 1.294 70.178 68.868 0.026 0.000 0.891 150 T HN -0.074 nan 8.240 nan 0.000 0.533 151 P HA 0.167 nan 4.420 nan 0.000 0.269 151 P C 1.030 178.344 177.300 0.024 0.000 1.209 151 P CA -0.347 62.771 63.100 0.031 0.000 0.776 151 P CB 0.557 32.272 31.700 0.024 0.000 0.876 152 L N 1.292 122.530 121.223 0.025 0.000 2.043 152 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 152 L C 1.978 178.857 176.870 0.015 0.000 1.075 152 L CA 1.702 56.554 54.840 0.020 0.000 0.752 152 L CB -0.598 41.474 42.059 0.023 0.000 0.891 152 L HN 0.401 nan 8.230 nan 0.000 0.432 153 E N -0.036 120.170 120.200 0.011 0.000 2.097 153 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 153 E C 2.005 178.607 176.600 0.003 0.000 1.000 153 E CA 1.631 58.033 56.400 0.004 0.000 0.804 153 E CB -0.151 29.550 29.700 0.002 0.000 0.740 153 E HN 0.514 nan 8.360 nan 0.000 0.454 154 E N -0.272 119.933 120.200 0.008 0.000 2.170 154 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 154 E C 1.897 178.506 176.600 0.016 0.000 0.981 154 E CA 0.229 56.633 56.400 0.007 0.000 0.830 154 E CB -0.022 29.686 29.700 0.013 0.000 0.775 154 E HN 0.172 nan 8.360 nan 0.000 0.470 155 L N 1.565 122.808 121.223 0.033 0.000 2.083 155 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 155 L C 2.149 179.052 176.870 0.056 0.000 1.083 155 L CA 1.655 56.535 54.840 0.066 0.000 0.752 155 L CB -0.342 41.745 42.059 0.046 0.000 0.899 155 L HN 0.025 nan 8.230 nan 0.000 0.433 156 R N -0.471 120.045 120.500 0.027 0.000 2.091 156 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 156 R C 2.254 178.550 176.300 -0.007 0.000 1.136 156 R CA 1.767 57.877 56.100 0.018 0.000 0.959 156 R CB -0.316 29.989 30.300 0.008 0.000 0.856 156 R HN 0.387 nan 8.270 nan 0.000 0.437 157 K N 0.533 120.917 120.400 -0.025 0.000 2.057 157 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 157 K C 2.236 178.764 176.600 -0.120 0.000 1.050 157 K CA 1.400 57.652 56.287 -0.060 0.000 0.935 157 K CB -0.032 32.435 32.500 -0.054 0.000 0.715 157 K HN 0.279 nan 8.250 nan 0.000 0.439 158 Q N 0.367 120.083 119.800 -0.139 0.000 2.050 158 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 158 Q C 2.192 177.915 176.000 -0.463 0.000 0.980 158 Q CA 1.336 56.926 55.803 -0.354 0.000 0.840 158 Q CB -0.180 28.407 28.738 -0.251 0.000 0.898 158 Q HN 0.083 nan 8.270 nan 0.000 0.424 159 R N 0.459 120.877 120.500 -0.137 0.000 2.120 159 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 159 R C 0.898 177.172 176.300 -0.042 0.000 1.123 159 R CA 1.624 57.731 56.100 0.011 0.000 0.975 159 R CB -0.585 29.806 30.300 0.153 0.000 0.866 159 R HN 0.383 nan 8.270 nan 0.000 0.446 160 G N -0.156 108.603 108.800 -0.068 0.000 2.165 160 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.226 160 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.226 160 G C 0.089 174.979 174.900 -0.018 0.000 1.035 160 G CA 0.217 45.281 45.100 -0.060 0.000 0.744 160 G HN 0.647 nan 8.290 nan 0.000 0.501 161 V N -2.515 117.400 119.914 0.001 0.000 3.083 161 V HA 0.781 4.901 4.120 -0.000 0.000 0.306 161 V C 0.824 176.917 176.094 -0.002 0.000 1.077 161 V CA -0.672 61.634 62.300 0.011 0.000 1.073 161 V CB 1.551 33.387 31.823 0.021 0.000 1.081 161 V HN 0.550 nan 8.190 nan 0.000 0.474 162 R N 1.971 122.471 120.500 -0.000 0.000 2.229 162 R HA 0.544 4.884 4.340 -0.000 0.000 0.332 162 R C -1.304 174.998 176.300 0.003 0.000 0.989 162 R CA -0.601 55.498 56.100 -0.003 0.000 0.842 162 R CB 1.471 31.769 30.300 -0.004 0.000 1.119 162 R HN 0.761 nan 8.270 nan 0.000 0.456 163 V N 6.490 126.406 119.914 0.002 0.000 2.415 163 V HA 0.001 4.121 4.120 -0.000 0.000 0.267 163 V C 1.261 177.365 176.094 0.017 0.000 1.042 163 V CA -0.029 62.275 62.300 0.006 0.000 1.000 163 V CB 1.092 32.912 31.823 -0.004 0.000 1.015 163 V HN 0.699 nan 8.190 nan 0.000 0.478 164 V N 3.890 123.825 119.914 0.034 0.000 2.500 164 V HA 0.073 4.193 4.120 -0.000 0.000 0.243 164 V C 0.748 176.916 176.094 0.124 0.000 1.039 164 V CA 1.139 63.474 62.300 0.059 0.000 1.053 164 V CB -0.309 31.545 31.823 0.051 0.000 0.695 164 V HN 0.946 nan 8.190 nan 0.000 0.463 165 H N -0.788 118.280 119.070 -0.003 0.000 3.086 165 H HA 0.557 5.113 4.556 -0.000 0.000 0.353 165 H C -2.044 173.285 175.328 0.001 0.000 1.134 165 H CA -0.613 55.434 56.048 -0.002 0.000 1.248 165 H CB 1.852 31.613 29.762 -0.002 0.000 1.878 165 H HN 0.117 nan 8.280 nan 0.000 0.527 166 L N 3.630 124.446 121.223 -0.679 0.000 2.401 166 L HA 0.465 4.805 4.340 -0.000 0.000 0.266 166 L C -0.735 175.816 176.870 -0.532 0.000 0.991 166 L CA -0.627 53.947 54.840 -0.444 0.000 0.818 166 L CB 2.652 44.588 42.059 -0.205 0.000 1.321 166 L HN 0.555 nan 8.230 nan 0.000 0.413 167 Q N 1.081 120.730 119.800 -0.252 0.000 2.315 167 Q HA 0.543 4.883 4.340 -0.000 0.000 0.273 167 Q C -1.208 174.762 176.000 -0.050 0.000 1.053 167 Q CA -0.491 55.241 55.803 -0.117 0.000 0.817 167 Q CB 3.174 31.910 28.738 -0.003 0.000 1.326 167 Q HN 0.785 nan 8.270 nan 0.000 0.423 168 S N 0.000 115.681 115.700 -0.031 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 168 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517