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 1xu3_1_E DATA FIRST_RESID 3 DATA SEQUENCE KLGIHSNDTR DAWVNKIAQL NTLEKAAEML KQFRMDHTTP FRNSYELDND DATA SEQUENCE YLWIEAKLEE KVAVLKARAF NEVDFRHKTA FGEDAKSVLD GTVAKMNAAK DATA SEQUENCE DKWEAEKIHI GFRQAYKPPI MPVNYFLDGE RQLGTRLMEL RNLNYYDTPL DATA SEQUENCE EELRKQRGVR VVHLQS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.589 176.600 -0.019 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 3 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 4 L N 3.170 124.377 121.223 -0.026 0.000 3.366 4 L HA 0.431 4.771 4.340 -0.000 0.000 0.304 4 L C 0.376 177.213 176.870 -0.054 0.000 1.292 4 L CA 0.130 54.950 54.840 -0.033 0.000 1.012 4 L CB 0.775 42.820 42.059 -0.022 0.000 1.414 4 L HN 0.653 nan 8.230 nan 0.000 0.603 5 G N -0.289 108.472 108.800 -0.065 0.000 2.712 5 G HA2 0.169 4.129 3.960 -0.000 0.000 0.258 5 G HA3 0.169 4.129 3.960 -0.000 0.000 0.258 5 G C 1.093 175.906 174.900 -0.145 0.000 1.241 5 G CA -0.267 44.779 45.100 -0.089 0.000 0.923 5 G HN 0.069 nan 8.290 nan 0.000 0.548 6 I N -0.151 120.293 120.570 -0.210 0.000 2.193 6 I HA -0.062 4.108 4.170 -0.000 0.000 0.240 6 I C 2.215 178.061 176.117 -0.452 0.000 1.084 6 I CA 1.383 62.467 61.300 -0.360 0.000 1.365 6 I CB -1.161 36.511 38.000 -0.546 0.000 1.064 6 I HN 0.463 nan 8.210 nan 0.000 0.410 7 H N -0.691 118.272 119.070 -0.178 0.000 2.563 7 H HA 0.254 4.810 4.556 -0.000 0.000 0.264 7 H C 0.462 175.572 175.328 -0.364 0.000 0.957 7 H CA 0.235 56.119 56.048 -0.274 0.000 1.173 7 H CB 0.639 30.294 29.762 -0.178 0.000 1.420 7 H HN 0.113 nan 8.280 nan 0.000 0.551 8 S N 1.146 116.745 115.700 -0.169 0.000 2.750 8 S HA 0.396 4.866 4.470 -0.000 0.000 0.276 8 S C -1.058 173.462 174.600 -0.134 0.000 1.165 8 S CA -0.835 57.259 58.200 -0.177 0.000 1.047 8 S CB 0.445 63.591 63.200 -0.091 0.000 1.056 8 S HN 0.648 nan 8.310 nan 0.000 0.481 9 N N 2.233 120.851 118.700 -0.137 0.000 2.934 9 N HA 0.446 5.186 4.740 -0.000 0.000 0.253 9 N C -0.187 175.304 175.510 -0.032 0.000 1.466 9 N CA -0.777 52.229 53.050 -0.074 0.000 0.858 9 N CB 0.138 38.580 38.487 -0.075 0.000 1.459 9 N HN 0.149 nan 8.380 nan 0.000 0.532 10 D N -0.313 120.086 120.400 -0.003 0.000 2.123 10 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 10 D C 1.136 177.475 176.300 0.066 0.000 0.992 10 D CA 1.890 55.906 54.000 0.026 0.000 0.833 10 D CB -0.495 40.320 40.800 0.024 0.000 0.954 10 D HN 0.669 nan 8.370 nan 0.000 0.455 11 T N 1.119 115.723 114.554 0.084 0.000 2.652 11 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 11 T C 2.022 176.882 174.700 0.267 0.000 1.039 11 T CA 1.133 63.342 62.100 0.181 0.000 1.153 11 T CB -0.119 68.846 68.868 0.161 0.000 0.863 11 T HN 0.176 nan 8.240 nan 0.000 0.428 12 R N 0.896 121.487 120.500 0.151 0.000 2.091 12 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 12 R C 2.241 178.698 176.300 0.262 0.000 1.136 12 R CA 1.581 57.799 56.100 0.197 0.000 0.959 12 R CB -0.372 29.797 30.300 -0.218 0.000 0.856 12 R HN 0.388 nan 8.270 nan 0.000 0.437 13 D N 0.558 121.040 120.400 0.136 0.000 2.117 13 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 13 D C 1.857 178.232 176.300 0.125 0.000 0.987 13 D CA 1.509 55.583 54.000 0.122 0.000 0.829 13 D CB -0.312 40.524 40.800 0.060 0.000 0.961 13 D HN 0.230 nan 8.370 nan 0.000 0.460 14 A N 0.149 123.034 122.820 0.109 0.000 1.883 14 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 14 A C 2.125 179.696 177.584 -0.023 0.000 1.186 14 A CA 1.288 53.336 52.037 0.018 0.000 0.624 14 A CB -1.233 17.758 19.000 -0.015 0.000 0.822 14 A HN 0.296 nan 8.150 nan 0.000 0.444 15 W N -0.405 120.949 121.300 0.090 0.000 2.402 15 W HA -0.054 4.606 4.660 -0.000 0.000 0.286 15 W C 2.251 178.806 176.519 0.059 0.000 1.221 15 W CA 1.265 58.659 57.345 0.082 0.000 1.257 15 W CB -0.369 29.154 29.460 0.104 0.000 1.120 15 W HN 0.132 nan 8.180 nan 0.000 0.551 16 V N 0.850 120.935 119.914 0.284 0.000 2.343 16 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 16 V C 2.098 178.245 176.094 0.089 0.000 1.051 16 V CA 1.945 64.355 62.300 0.183 0.000 1.036 16 V CB -0.814 31.129 31.823 0.200 0.000 0.654 16 V HN 0.212 nan 8.190 nan 0.000 0.451 17 N N 0.408 119.141 118.700 0.054 0.000 2.084 17 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 17 N C 1.900 177.392 175.510 -0.029 0.000 1.030 17 N CA 1.575 54.628 53.050 0.004 0.000 0.849 17 N CB -0.365 38.113 38.487 -0.015 0.000 1.012 17 N HN 0.508 nan 8.380 nan 0.000 0.423 18 K N 0.616 120.968 120.400 -0.080 0.000 2.103 18 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 18 K C 1.586 178.161 176.600 -0.042 0.000 1.048 18 K CA 0.993 57.202 56.287 -0.130 0.000 0.930 18 K CB -0.001 32.290 32.500 -0.349 0.000 0.716 18 K HN -0.050 nan 8.250 nan 0.000 0.444 19 I N 1.349 121.932 120.570 0.021 0.000 2.439 19 I HA -0.112 4.058 4.170 -0.000 0.000 0.251 19 I C 2.286 178.405 176.117 0.003 0.000 1.139 19 I CA 0.994 62.314 61.300 0.034 0.000 1.438 19 I CB -0.864 37.165 38.000 0.049 0.000 1.085 19 I HN 0.173 nan 8.210 nan 0.000 0.427 20 A N -0.350 122.471 122.820 0.002 0.000 2.070 20 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 20 A C 1.993 179.571 177.584 -0.011 0.000 1.159 20 A CA 1.172 53.206 52.037 -0.005 0.000 0.656 20 A CB -0.347 18.653 19.000 -0.000 0.000 0.800 20 A HN 0.380 nan 8.150 nan 0.000 0.453 21 Q N -0.627 119.165 119.800 -0.014 0.000 2.360 21 Q HA 0.250 4.590 4.340 -0.000 0.000 0.202 21 Q C -0.075 175.919 176.000 -0.011 0.000 0.915 21 Q CA 0.237 56.031 55.803 -0.015 0.000 0.943 21 Q CB -0.078 28.647 28.738 -0.022 0.000 1.064 21 Q HN 0.618 nan 8.270 nan 0.000 0.511 22 L N 2.242 123.460 121.223 -0.009 0.000 2.334 22 L HA 0.190 4.530 4.340 -0.000 0.000 0.286 22 L C 0.597 177.459 176.870 -0.013 0.000 1.108 22 L CA -0.122 54.714 54.840 -0.006 0.000 0.875 22 L CB 0.217 42.275 42.059 -0.001 0.000 1.246 22 L HN -0.022 nan 8.230 nan 0.000 0.439 23 N N 1.307 120.001 118.700 -0.010 0.000 2.204 23 N HA 0.071 4.811 4.740 -0.000 0.000 0.219 23 N C 0.158 175.661 175.510 -0.011 0.000 1.151 23 N CA 0.069 53.112 53.050 -0.013 0.000 0.867 23 N CB 1.232 39.713 38.487 -0.009 0.000 1.043 23 N HN 0.578 nan 8.380 nan 0.000 0.516 24 T N -2.325 112.223 114.554 -0.009 0.000 2.893 24 T HA 0.307 4.657 4.350 -0.000 0.000 0.293 24 T C 0.997 175.685 174.700 -0.020 0.000 1.027 24 T CA -0.754 61.343 62.100 -0.006 0.000 0.988 24 T CB 2.162 71.037 68.868 0.011 0.000 1.043 24 T HN -0.162 nan 8.240 nan 0.000 0.461 25 L N 1.793 122.995 121.223 -0.034 0.000 1.990 25 L HA -0.032 4.308 4.340 -0.000 0.000 0.213 25 L C 2.517 179.353 176.870 -0.056 0.000 1.072 25 L CA 2.474 57.267 54.840 -0.079 0.000 0.755 25 L CB -0.937 41.054 42.059 -0.113 0.000 0.889 25 L HN 1.011 nan 8.230 nan 0.000 0.432 26 E N -0.593 119.610 120.200 0.006 0.000 2.085 26 E HA -0.316 4.034 4.350 -0.000 0.000 0.194 26 E C 2.311 178.952 176.600 0.068 0.000 0.994 26 E CA 1.720 58.156 56.400 0.059 0.000 0.801 26 E CB -0.195 29.563 29.700 0.096 0.000 0.743 26 E HN 0.567 nan 8.360 nan 0.000 0.453 27 K N -0.101 120.326 120.400 0.044 0.000 2.002 27 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 27 K C 2.107 178.732 176.600 0.042 0.000 1.048 27 K CA 1.172 57.488 56.287 0.049 0.000 0.930 27 K CB -0.219 32.300 32.500 0.032 0.000 0.714 27 K HN 0.176 nan 8.250 nan 0.000 0.438 28 A N 1.184 124.007 122.820 0.005 0.000 1.865 28 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 28 A C 2.358 179.926 177.584 -0.026 0.000 1.191 28 A CA 2.135 54.163 52.037 -0.014 0.000 0.623 28 A CB -1.021 17.948 19.000 -0.052 0.000 0.826 28 A HN 0.497 nan 8.150 nan 0.000 0.444 29 A N -0.426 122.343 122.820 -0.086 0.000 1.908 29 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 29 A C 1.989 179.608 177.584 0.058 0.000 1.181 29 A CA 2.368 54.297 52.037 -0.180 0.000 0.627 29 A CB -0.552 18.145 19.000 -0.504 0.000 0.818 29 A HN 0.560 nan 8.150 nan 0.000 0.445 30 E N -0.333 119.988 120.200 0.202 0.000 2.077 30 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 30 E C 1.962 178.671 176.600 0.183 0.000 0.989 30 E CA 1.796 58.363 56.400 0.279 0.000 0.800 30 E CB -0.409 29.414 29.700 0.205 0.000 0.746 30 E HN 0.598 nan 8.360 nan 0.000 0.452 31 M N -0.575 119.111 119.600 0.143 0.000 2.117 31 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 31 M C 1.932 178.350 176.300 0.196 0.000 1.065 31 M CA 1.262 56.666 55.300 0.172 0.000 1.114 31 M CB -0.144 32.551 32.600 0.159 0.000 1.361 31 M HN 0.323 nan 8.290 nan 0.000 0.408 32 L N 0.574 121.866 121.223 0.115 0.000 2.046 32 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 32 L C 2.259 179.214 176.870 0.141 0.000 1.077 32 L CA 2.047 56.936 54.840 0.082 0.000 0.747 32 L CB -0.833 41.209 42.059 -0.028 0.000 0.896 32 L HN 0.375 nan 8.230 nan 0.000 0.432 33 K N -1.223 119.264 120.400 0.146 0.000 2.097 33 K HA -0.243 4.077 4.320 -0.000 0.000 0.205 33 K C 2.229 178.887 176.600 0.096 0.000 1.050 33 K CA 1.387 57.747 56.287 0.123 0.000 0.938 33 K CB -0.105 32.502 32.500 0.179 0.000 0.718 33 K HN 0.338 nan 8.250 nan 0.000 0.442 34 Q N 0.312 120.187 119.800 0.126 0.000 2.050 34 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 34 Q C 1.748 177.801 176.000 0.088 0.000 0.980 34 Q CA 1.868 57.726 55.803 0.092 0.000 0.840 34 Q CB -0.530 28.285 28.738 0.127 0.000 0.898 34 Q HN 0.403 nan 8.270 nan 0.000 0.424 35 F N 0.491 120.468 119.950 0.045 0.000 2.126 35 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 35 F C 2.080 177.863 175.800 -0.029 0.000 1.096 35 F CA 1.762 59.794 58.000 0.054 0.000 1.255 35 F CB -0.041 38.993 39.000 0.057 0.000 0.997 35 F HN 0.039 nan 8.300 nan 0.000 0.479 36 R N -0.772 119.832 120.500 0.174 0.000 2.096 36 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 36 R C 2.139 178.377 176.300 -0.102 0.000 1.127 36 R CA 1.610 57.740 56.100 0.051 0.000 0.968 36 R CB -0.274 30.070 30.300 0.072 0.000 0.861 36 R HN 0.293 nan 8.270 nan 0.000 0.440 37 M N 0.465 120.003 119.600 -0.102 0.000 2.132 37 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 37 M C 1.286 177.436 176.300 -0.249 0.000 1.065 37 M CA 1.531 56.756 55.300 -0.125 0.000 1.122 37 M CB -0.613 31.938 32.600 -0.083 0.000 1.365 37 M HN 0.028 nan 8.290 nan 0.000 0.411 38 D N -0.726 119.424 120.400 -0.417 0.000 2.162 38 D HA -0.083 4.557 4.640 -0.000 0.000 0.203 38 D C 1.603 177.333 176.300 -0.949 0.000 0.967 38 D CA 1.150 54.727 54.000 -0.704 0.000 0.840 38 D CB -0.018 40.198 40.800 -0.973 0.000 0.972 38 D HN 0.466 nan 8.370 nan 0.000 0.482 39 H N -0.974 117.737 119.070 -0.600 0.000 2.893 39 H HA 0.183 4.739 4.556 -0.000 0.000 0.270 39 H C 0.526 175.306 175.328 -0.914 0.000 1.095 39 H CA 0.192 55.776 56.048 -0.774 0.000 1.186 39 H CB 0.687 29.823 29.762 -1.044 0.000 1.562 39 H HN 0.084 nan 8.280 nan 0.000 0.536 40 T N -0.521 113.705 114.554 -0.547 0.000 2.924 40 T HA 0.484 4.834 4.350 -0.000 0.000 0.291 40 T C 0.133 174.636 174.700 -0.328 0.000 1.045 40 T CA 0.014 61.812 62.100 -0.503 0.000 1.015 40 T CB 2.998 71.769 68.868 -0.163 0.000 1.103 40 T HN 0.423 nan 8.240 nan 0.000 0.496 41 T N -0.543 113.853 114.554 -0.263 0.000 0.541 41 T HA -0.078 4.272 4.350 -0.000 0.000 0.774 41 T C -2.104 172.450 174.700 -0.244 0.000 0.992 41 T CA 0.013 61.978 62.100 -0.225 0.000 4.077 41 T CB -1.988 66.743 68.868 -0.228 0.000 2.303 41 T HN 0.619 nan 8.240 nan 0.000 0.398 42 P HA 0.130 nan 4.420 nan 0.000 0.234 42 P C 0.961 178.321 177.300 0.100 0.000 1.167 42 P CA 0.722 63.781 63.100 -0.068 0.000 0.763 42 P CB -0.263 31.367 31.700 -0.116 0.000 0.835 43 F N 0.595 120.544 119.950 -0.001 0.000 2.693 43 F HA 0.174 4.701 4.527 -0.000 0.000 0.303 43 F C 1.552 177.303 175.800 -0.082 0.000 1.097 43 F CA -1.383 56.612 58.000 -0.010 0.000 1.330 43 F CB -0.855 38.145 39.000 -0.000 0.000 1.067 43 F HN -0.102 nan 8.300 nan 0.000 0.565 44 R N 0.626 121.100 120.500 -0.044 0.000 2.638 44 R HA -0.088 4.252 4.340 -0.000 0.000 0.268 44 R C 0.457 176.677 176.300 -0.132 0.000 1.006 44 R CA 0.451 56.424 56.100 -0.212 0.000 1.088 44 R CB -0.141 29.864 30.300 -0.493 0.000 0.950 44 R HN 0.298 nan 8.270 nan 0.000 0.419 45 N N -0.246 118.353 118.700 -0.167 0.000 2.364 45 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 45 N C 0.123 175.592 175.510 -0.070 0.000 1.022 45 N CA 1.224 54.211 53.050 -0.104 0.000 0.883 45 N CB 0.115 38.521 38.487 -0.136 0.000 0.965 45 N HN 0.706 nan 8.380 nan 0.000 0.438 46 S N -1.468 114.158 115.700 -0.124 0.000 2.552 46 S HA 0.261 4.731 4.470 -0.000 0.000 0.272 46 S C -1.314 173.250 174.600 -0.061 0.000 1.150 46 S CA -0.761 57.434 58.200 -0.009 0.000 0.849 46 S CB 0.436 63.644 63.200 0.013 0.000 1.113 46 S HN 0.109 nan 8.310 nan 0.000 0.458 47 Y N 1.961 122.263 120.300 0.004 0.000 2.524 47 Y HA 0.236 4.786 4.550 -0.000 0.000 0.266 47 Y C 2.039 177.961 175.900 0.037 0.000 1.180 47 Y CA 0.254 58.359 58.100 0.007 0.000 1.244 47 Y CB 0.268 38.733 38.460 0.008 0.000 1.125 47 Y HN 0.883 nan 8.280 nan 0.000 0.524 48 E N 0.053 120.345 120.200 0.153 0.000 2.209 48 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 48 E C 0.899 177.548 176.600 0.082 0.000 0.993 48 E CA 1.405 57.879 56.400 0.122 0.000 0.819 48 E CB -0.345 29.429 29.700 0.123 0.000 0.745 48 E HN 0.464 nan 8.360 nan 0.000 0.477 49 L N 1.091 122.326 121.223 0.020 0.000 2.818 49 L HA 0.149 4.489 4.340 -0.000 0.000 0.243 49 L C 1.256 178.194 176.870 0.114 0.000 1.185 49 L CA -0.215 54.607 54.840 -0.030 0.000 0.988 49 L CB 0.102 41.955 42.059 -0.344 0.000 1.292 49 L HN 0.035 nan 8.230 nan 0.000 0.519 50 D N 1.390 121.885 120.400 0.158 0.000 2.149 50 D HA -0.245 4.395 4.640 -0.000 0.000 0.194 50 D C 1.671 178.126 176.300 0.258 0.000 1.001 50 D CA 1.602 55.773 54.000 0.285 0.000 0.849 50 D CB 0.273 41.247 40.800 0.291 0.000 0.939 50 D HN 0.186 nan 8.370 nan 0.000 0.449 51 N N -0.217 118.563 118.700 0.133 0.000 2.463 51 N HA -0.030 4.710 4.740 -0.000 0.000 0.181 51 N C 0.257 175.772 175.510 0.007 0.000 1.078 51 N CA 0.677 53.758 53.050 0.052 0.000 0.902 51 N CB 0.354 38.852 38.487 0.018 0.000 0.970 51 N HN 0.410 nan 8.380 nan 0.000 0.451 52 D N -1.394 119.031 120.400 0.043 0.000 2.510 52 D HA -0.014 4.626 4.640 -0.000 0.000 0.234 52 D C 1.435 177.781 176.300 0.076 0.000 1.178 52 D CA -0.130 53.891 54.000 0.034 0.000 0.816 52 D CB 0.153 40.975 40.800 0.037 0.000 1.143 52 D HN 0.301 nan 8.370 nan 0.000 0.526 53 Y N 1.599 121.914 120.300 0.025 0.000 2.207 53 Y HA -0.112 4.438 4.550 -0.000 0.000 0.287 53 Y C 2.010 177.994 175.900 0.140 0.000 1.156 53 Y CA 0.988 59.143 58.100 0.091 0.000 1.182 53 Y CB -0.865 37.583 38.460 -0.019 0.000 0.979 53 Y HN -0.150 nan 8.280 nan 0.000 0.521 54 L N -1.174 119.579 121.223 -0.783 0.000 2.012 54 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 54 L C 2.490 179.281 176.870 -0.132 0.000 1.073 54 L CA 2.097 56.614 54.840 -0.538 0.000 0.748 54 L CB -0.743 41.002 42.059 -0.523 0.000 0.891 54 L HN 0.498 nan 8.230 nan 0.000 0.431 55 W N 0.588 121.759 121.300 -0.215 0.000 2.409 55 W HA -0.103 4.557 4.660 -0.000 0.000 0.299 55 W C 2.296 178.723 176.519 -0.152 0.000 1.203 55 W CA 1.159 58.422 57.345 -0.136 0.000 1.298 55 W CB 0.005 29.412 29.460 -0.087 0.000 1.127 55 W HN -0.038 nan 8.180 nan 0.000 0.528 56 I N 0.424 121.033 120.570 0.065 0.000 2.226 56 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 56 I C 2.446 178.233 176.117 -0.549 0.000 1.100 56 I CA 1.915 63.073 61.300 -0.236 0.000 1.374 56 I CB -0.748 37.028 38.000 -0.374 0.000 1.057 56 I HN 0.089 nan 8.210 nan 0.000 0.413 57 E N 1.572 121.520 120.200 -0.419 0.000 2.058 57 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 57 E C 2.285 178.682 176.600 -0.337 0.000 0.997 57 E CA 1.597 57.767 56.400 -0.385 0.000 0.801 57 E CB -0.081 29.626 29.700 0.012 0.000 0.746 57 E HN 0.480 nan 8.360 nan 0.000 0.450 58 A N 1.151 123.780 122.820 -0.319 0.000 1.940 58 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 58 A C 2.087 179.435 177.584 -0.394 0.000 1.176 58 A CA 1.469 53.308 52.037 -0.330 0.000 0.631 58 A CB -0.352 18.439 19.000 -0.348 0.000 0.814 58 A HN 0.087 nan 8.150 nan 0.000 0.446 59 K N -0.813 119.271 120.400 -0.527 0.000 2.097 59 K HA -0.031 4.288 4.320 -0.000 0.000 0.205 59 K C 1.820 178.243 176.600 -0.296 0.000 1.050 59 K CA 0.726 56.735 56.287 -0.463 0.000 0.938 59 K CB -0.634 31.527 32.500 -0.566 0.000 0.718 59 K HN 0.406 nan 8.250 nan 0.000 0.442 60 L N 2.164 123.201 121.223 -0.310 0.000 2.046 60 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 60 L C 1.881 178.634 176.870 -0.197 0.000 1.077 60 L CA 1.716 56.414 54.840 -0.235 0.000 0.747 60 L CB -0.632 41.228 42.059 -0.332 0.000 0.896 60 L HN 0.205 nan 8.230 nan 0.000 0.432 61 E N -0.742 119.328 120.200 -0.217 0.000 2.118 61 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 61 E C 1.942 178.446 176.600 -0.160 0.000 0.992 61 E CA 1.366 57.657 56.400 -0.182 0.000 0.804 61 E CB -0.088 29.504 29.700 -0.180 0.000 0.741 61 E HN 0.601 nan 8.360 nan 0.000 0.458 62 E N 0.777 120.875 120.200 -0.169 0.000 2.077 62 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 62 E C 2.020 178.551 176.600 -0.114 0.000 0.989 62 E CA 1.023 57.340 56.400 -0.138 0.000 0.800 62 E CB 0.012 29.620 29.700 -0.154 0.000 0.746 62 E HN -0.066 nan 8.360 nan 0.000 0.452 63 K N 0.783 121.113 120.400 -0.117 0.000 2.057 63 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 63 K C 1.931 178.470 176.600 -0.102 0.000 1.050 63 K CA 0.816 57.046 56.287 -0.094 0.000 0.935 63 K CB -0.403 32.049 32.500 -0.080 0.000 0.715 63 K HN -0.045 nan 8.250 nan 0.000 0.439 64 V N 0.883 120.723 119.914 -0.123 0.000 2.343 64 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 64 V C 2.301 178.302 176.094 -0.155 0.000 1.051 64 V CA 1.958 64.166 62.300 -0.153 0.000 1.036 64 V CB -0.851 30.864 31.823 -0.180 0.000 0.654 64 V HN 0.447 nan 8.190 nan 0.000 0.451 65 A N 0.601 123.347 122.820 -0.123 0.000 1.877 65 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 65 A C 2.419 179.980 177.584 -0.040 0.000 1.186 65 A CA 2.244 54.238 52.037 -0.072 0.000 0.620 65 A CB -0.817 18.154 19.000 -0.049 0.000 0.822 65 A HN 0.637 nan 8.150 nan 0.000 0.443 66 V N -1.760 118.118 119.914 -0.060 0.000 2.427 66 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 66 V C 2.247 178.302 176.094 -0.065 0.000 1.051 66 V CA 1.989 64.255 62.300 -0.057 0.000 1.048 66 V CB -0.920 30.868 31.823 -0.058 0.000 0.666 66 V HN 0.437 nan 8.190 nan 0.000 0.456 67 L N -0.069 121.103 121.223 -0.085 0.000 2.056 67 L HA -0.092 4.247 4.340 -0.000 0.000 0.207 67 L C 2.847 179.633 176.870 -0.139 0.000 1.078 67 L CA 2.234 57.016 54.840 -0.096 0.000 0.749 67 L CB -0.616 41.381 42.059 -0.103 0.000 0.901 67 L HN 0.332 nan 8.230 nan 0.000 0.433 68 K N 0.413 120.691 120.400 -0.203 0.000 2.057 68 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 68 K C 2.123 178.644 176.600 -0.131 0.000 1.049 68 K CA 1.334 57.396 56.287 -0.376 0.000 0.931 68 K CB -0.089 32.144 32.500 -0.444 0.000 0.714 68 K HN 0.264 nan 8.250 nan 0.000 0.440 69 A N 1.113 123.949 122.820 0.027 0.000 1.972 69 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 69 A C 2.014 179.573 177.584 -0.043 0.000 1.169 69 A CA 1.288 53.304 52.037 -0.034 0.000 0.635 69 A CB -0.340 18.559 19.000 -0.167 0.000 0.810 69 A HN 0.299 nan 8.150 nan 0.000 0.446 70 R N -1.099 119.382 120.500 -0.033 0.000 2.127 70 R HA 0.099 4.439 4.340 -0.000 0.000 0.217 70 R C 2.286 178.610 176.300 0.040 0.000 1.074 70 R CA 0.969 57.062 56.100 -0.011 0.000 0.991 70 R CB -0.196 30.090 30.300 -0.022 0.000 0.895 70 R HN 0.491 nan 8.270 nan 0.000 0.450 71 A N 0.357 123.212 122.820 0.057 0.000 2.030 71 A HA 0.105 4.425 4.320 -0.000 0.000 0.215 71 A C 0.240 178.055 177.584 0.386 0.000 1.164 71 A CA 0.380 52.513 52.037 0.160 0.000 0.697 71 A CB 0.179 19.255 19.000 0.126 0.000 0.827 71 A HN 0.013 nan 8.150 nan 0.000 0.457 72 F N 1.307 121.300 119.950 0.071 0.000 2.385 72 F HA 0.357 4.884 4.527 -0.000 0.000 0.336 72 F C 0.645 176.493 175.800 0.080 0.000 1.100 72 F CA -2.246 55.810 58.000 0.094 0.000 1.116 72 F CB 0.620 39.719 39.000 0.164 0.000 1.166 72 F HN 0.332 nan 8.300 nan 0.000 0.511 73 N N 0.866 119.681 118.700 0.192 0.000 2.347 73 N HA 0.052 4.792 4.740 -0.000 0.000 0.253 73 N C 0.560 176.162 175.510 0.153 0.000 1.274 73 N CA -0.309 52.810 53.050 0.115 0.000 0.941 73 N CB 0.225 38.743 38.487 0.053 0.000 1.200 73 N HN 0.594 nan 8.380 nan 0.000 0.514 74 E N -0.799 119.461 120.200 0.100 0.000 2.118 74 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 74 E C 1.533 178.218 176.600 0.141 0.000 0.992 74 E CA 1.277 57.743 56.400 0.111 0.000 0.804 74 E CB -0.176 29.558 29.700 0.057 0.000 0.741 74 E HN 0.388 nan 8.360 nan 0.000 0.458 75 V N 1.933 121.916 119.914 0.115 0.000 2.307 75 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 75 V C 1.735 177.901 176.094 0.121 0.000 1.045 75 V CA 2.016 64.401 62.300 0.142 0.000 1.024 75 V CB -0.402 31.505 31.823 0.140 0.000 0.651 75 V HN 0.176 nan 8.190 nan 0.000 0.449 76 D N -0.616 119.823 120.400 0.065 0.000 2.144 76 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 76 D C 1.859 178.263 176.300 0.173 0.000 0.984 76 D CA 1.172 55.152 54.000 -0.033 0.000 0.834 76 D CB -0.333 40.218 40.800 -0.416 0.000 0.955 76 D HN 0.459 nan 8.370 nan 0.000 0.465 77 F N 1.629 121.694 119.950 0.191 0.000 2.171 77 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 77 F C 2.211 178.053 175.800 0.070 0.000 1.090 77 F CA 1.365 59.500 58.000 0.225 0.000 1.293 77 F CB 0.205 39.282 39.000 0.128 0.000 1.013 77 F HN -0.170 nan 8.300 nan 0.000 0.486 78 R N -1.437 119.077 120.500 0.023 0.000 2.100 78 R HA -0.028 4.312 4.340 -0.000 0.000 0.220 78 R C 1.397 177.494 176.300 -0.339 0.000 1.091 78 R CA 1.232 57.186 56.100 -0.243 0.000 0.986 78 R CB -0.335 29.680 30.300 -0.475 0.000 0.888 78 R HN 0.410 nan 8.270 nan 0.000 0.444 79 H N -0.454 118.682 119.070 0.111 0.000 2.874 79 H HA 0.313 4.869 4.556 -0.000 0.000 0.264 79 H C 0.045 175.291 175.328 -0.136 0.000 1.007 79 H CA 0.031 56.078 56.048 -0.003 0.000 1.207 79 H CB 0.885 30.657 29.762 0.018 0.000 1.487 79 H HN -0.015 nan 8.280 nan 0.000 0.505 80 K N 1.390 121.802 120.400 0.021 0.000 2.166 80 K HA 0.312 4.632 4.320 -0.000 0.000 0.245 80 K C 0.350 177.014 176.600 0.107 0.000 0.967 80 K CA -0.545 55.751 56.287 0.015 0.000 0.863 80 K CB 1.914 34.371 32.500 -0.070 0.000 1.107 80 K HN 0.021 nan 8.250 nan 0.000 0.436 81 T N -2.152 112.480 114.554 0.131 0.000 2.847 81 T HA 0.252 4.602 4.350 -0.000 0.000 0.279 81 T C 1.235 176.061 174.700 0.211 0.000 0.984 81 T CA -0.437 61.755 62.100 0.152 0.000 0.988 81 T CB 1.352 70.375 68.868 0.258 0.000 1.040 81 T HN 0.571 nan 8.240 nan 0.000 0.528 82 A N 0.084 122.871 122.820 -0.055 0.000 2.125 82 A HA 0.115 4.435 4.320 -0.000 0.000 0.219 82 A C 1.497 178.990 177.584 -0.152 0.000 1.156 82 A CA 0.800 52.684 52.037 -0.255 0.000 0.671 82 A CB -1.099 17.567 19.000 -0.557 0.000 0.794 82 A HN 0.825 nan 8.150 nan 0.000 0.459 83 F N -1.073 118.974 119.950 0.161 0.000 2.732 83 F HA 0.344 4.871 4.527 -0.000 0.000 0.303 83 F C 1.825 177.714 175.800 0.147 0.000 1.110 83 F CA 0.553 58.634 58.000 0.135 0.000 1.355 83 F CB 0.321 39.378 39.000 0.095 0.000 1.081 83 F HN 0.360 nan 8.300 nan 0.000 0.565 84 G N 0.351 109.339 108.800 0.314 0.000 2.176 84 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 84 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 84 G C 0.122 175.087 174.900 0.108 0.000 0.979 84 G CA -0.212 44.982 45.100 0.158 0.000 0.641 84 G HN 0.400 nan 8.290 nan 0.000 0.530 85 E N 0.664 120.966 120.200 0.171 0.000 2.390 85 E HA 0.401 4.751 4.350 -0.000 0.000 0.261 85 E C -0.159 176.463 176.600 0.036 0.000 1.076 85 E CA -0.208 56.260 56.400 0.114 0.000 0.905 85 E CB 0.675 30.482 29.700 0.178 0.000 0.984 85 E HN 0.290 nan 8.360 nan 0.000 0.427 86 D N 1.139 121.532 120.400 -0.012 0.000 2.339 86 D HA 0.122 4.762 4.640 -0.000 0.000 0.256 86 D C 0.587 176.802 176.300 -0.141 0.000 1.214 86 D CA 0.125 54.082 54.000 -0.072 0.000 0.877 86 D CB 0.995 41.756 40.800 -0.065 0.000 1.111 86 D HN 0.466 nan 8.370 nan 0.000 0.478 87 A N 5.109 127.773 122.820 -0.261 0.000 1.883 87 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 87 A C 2.028 179.350 177.584 -0.436 0.000 1.186 87 A CA 1.625 53.406 52.037 -0.427 0.000 0.624 87 A CB -0.520 18.009 19.000 -0.785 0.000 0.822 87 A HN 0.698 nan 8.150 nan 0.000 0.444 88 K N -0.233 119.873 120.400 -0.489 0.000 2.032 88 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 88 K C 2.296 178.858 176.600 -0.065 0.000 1.048 88 K CA 1.709 57.918 56.287 -0.130 0.000 0.927 88 K CB -0.235 32.268 32.500 0.006 0.000 0.712 88 K HN 0.460 nan 8.250 nan 0.000 0.441 89 S N 0.459 116.109 115.700 -0.083 0.000 2.365 89 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 89 S C 1.980 176.548 174.600 -0.054 0.000 1.039 89 S CA 1.590 59.759 58.200 -0.051 0.000 1.033 89 S CB -0.324 62.851 63.200 -0.042 0.000 0.887 89 S HN 0.145 nan 8.310 nan 0.000 0.447 90 V N 1.805 121.666 119.914 -0.088 0.000 2.343 90 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 90 V C 2.250 178.296 176.094 -0.080 0.000 1.051 90 V CA 1.605 63.833 62.300 -0.120 0.000 1.036 90 V CB -0.719 30.913 31.823 -0.318 0.000 0.654 90 V HN 0.371 nan 8.190 nan 0.000 0.451 91 L N 0.549 121.746 121.223 -0.042 0.000 2.017 91 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 91 L C 2.075 178.896 176.870 -0.082 0.000 1.073 91 L CA 2.144 56.967 54.840 -0.028 0.000 0.745 91 L CB -0.998 41.118 42.059 0.095 0.000 0.894 91 L HN 0.291 nan 8.230 nan 0.000 0.432 92 D N -0.286 120.089 120.400 -0.042 0.000 2.117 92 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 92 D C 2.139 178.405 176.300 -0.058 0.000 0.982 92 D CA 1.418 55.391 54.000 -0.046 0.000 0.828 92 D CB -0.598 40.188 40.800 -0.022 0.000 0.967 92 D HN 0.522 nan 8.370 nan 0.000 0.464 93 G N 0.043 108.815 108.800 -0.047 0.000 2.418 93 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 93 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 93 G C 1.698 176.570 174.900 -0.047 0.000 1.158 93 G CA 1.455 46.535 45.100 -0.034 0.000 0.771 93 G HN 0.242 nan 8.290 nan 0.000 0.545 94 T N 0.721 115.225 114.554 -0.083 0.000 2.812 94 T HA -0.056 4.294 4.350 -0.000 0.000 0.264 94 T C 2.554 177.146 174.700 -0.181 0.000 1.042 94 T CA 1.025 63.049 62.100 -0.127 0.000 1.140 94 T CB -0.190 68.528 68.868 -0.250 0.000 0.870 94 T HN 0.056 nan 8.240 nan 0.000 0.445 95 V N 1.913 121.703 119.914 -0.206 0.000 2.343 95 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 95 V C 2.927 178.954 176.094 -0.112 0.000 1.051 95 V CA 1.692 63.881 62.300 -0.184 0.000 1.036 95 V CB -1.253 30.473 31.823 -0.162 0.000 0.654 95 V HN 0.527 nan 8.190 nan 0.000 0.451 96 A N -0.414 122.358 122.820 -0.080 0.000 1.908 96 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 96 A C 2.312 179.871 177.584 -0.041 0.000 1.181 96 A CA 2.313 54.320 52.037 -0.050 0.000 0.627 96 A CB -0.502 18.477 19.000 -0.035 0.000 0.818 96 A HN 0.531 nan 8.150 nan 0.000 0.445 97 K N -1.731 118.646 120.400 -0.039 0.000 2.097 97 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 97 K C 2.051 178.637 176.600 -0.024 0.000 1.049 97 K CA 1.685 57.960 56.287 -0.019 0.000 0.933 97 K CB -0.212 32.287 32.500 -0.002 0.000 0.717 97 K HN 0.477 nan 8.250 nan 0.000 0.442 98 M N 1.379 120.946 119.600 -0.054 0.000 2.175 98 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 98 M C 1.081 177.356 176.300 -0.043 0.000 1.063 98 M CA 1.648 56.914 55.300 -0.057 0.000 1.119 98 M CB -0.128 32.403 32.600 -0.115 0.000 1.377 98 M HN 0.027 nan 8.290 nan 0.000 0.415 99 N N 0.188 118.860 118.700 -0.047 0.000 2.409 99 N HA 0.070 4.810 4.740 -0.000 0.000 0.179 99 N C 1.293 176.792 175.510 -0.019 0.000 1.032 99 N CA 1.274 54.303 53.050 -0.035 0.000 0.898 99 N CB -0.290 38.174 38.487 -0.038 0.000 0.971 99 N HN 0.511 nan 8.380 nan 0.000 0.441 100 A N 0.191 123.003 122.820 -0.014 0.000 2.275 100 A HA 0.437 4.757 4.320 -0.000 0.000 0.212 100 A C 0.961 178.549 177.584 0.007 0.000 1.201 100 A CA -0.114 51.921 52.037 -0.003 0.000 0.843 100 A CB -0.174 18.825 19.000 -0.001 0.000 0.873 100 A HN 0.195 nan 8.150 nan 0.000 0.492 101 A N -0.166 122.658 122.820 0.007 0.000 2.546 101 A HA 0.434 4.754 4.320 -0.000 0.000 0.243 101 A C 1.498 179.098 177.584 0.025 0.000 1.063 101 A CA 0.709 52.759 52.037 0.022 0.000 0.757 101 A CB 0.009 19.021 19.000 0.021 0.000 0.991 101 A HN 0.714 nan 8.150 nan 0.000 0.503 102 K N 1.834 122.258 120.400 0.040 0.000 2.076 102 K HA 0.136 4.456 4.320 -0.000 0.000 0.204 102 K C 0.338 176.970 176.600 0.052 0.000 1.051 102 K CA 2.006 58.319 56.287 0.044 0.000 0.949 102 K CB -0.565 31.966 32.500 0.051 0.000 0.726 102 K HN 1.064 nan 8.250 nan 0.000 0.443 103 D N -3.081 117.361 120.400 0.071 0.000 2.626 103 D HA 0.170 4.810 4.640 -0.000 0.000 0.278 103 D C 0.518 176.825 176.300 0.012 0.000 1.211 103 D CA -0.311 53.729 54.000 0.067 0.000 0.903 103 D CB 0.935 41.838 40.800 0.172 0.000 1.408 103 D HN 0.127 nan 8.370 nan 0.000 0.454 104 K N -0.476 119.849 120.400 -0.125 0.000 2.280 104 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 104 K C 0.645 177.081 176.600 -0.273 0.000 1.047 104 K CA 0.846 56.975 56.287 -0.262 0.000 0.942 104 K CB -0.294 31.934 32.500 -0.453 0.000 0.739 104 K HN 0.553 nan 8.250 nan 0.000 0.457 105 W N 1.901 123.225 121.300 0.041 0.000 2.476 105 W HA 0.077 4.737 4.660 0.000 0.000 0.281 105 W C 2.241 178.794 176.519 0.056 0.000 1.230 105 W CA 0.471 57.846 57.345 0.049 0.000 1.287 105 W CB 0.090 29.567 29.460 0.028 0.000 1.108 105 W HN 0.223 nan 8.180 nan 0.000 0.567 106 E N 0.595 120.932 120.200 0.229 0.000 2.112 106 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 106 E C 2.310 178.984 176.600 0.123 0.000 0.979 106 E CA 1.064 57.556 56.400 0.153 0.000 0.814 106 E CB -0.131 29.636 29.700 0.112 0.000 0.762 106 E HN 0.141 nan 8.360 nan 0.000 0.460 107 A N 1.881 124.754 122.820 0.089 0.000 1.902 107 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 107 A C 2.006 179.664 177.584 0.123 0.000 1.181 107 A CA 1.808 53.890 52.037 0.074 0.000 0.623 107 A CB -0.684 18.332 19.000 0.027 0.000 0.818 107 A HN 0.521 nan 8.150 nan 0.000 0.443 108 E N 0.193 120.467 120.200 0.123 0.000 2.150 108 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 108 E C 1.778 178.535 176.600 0.263 0.000 0.985 108 E CA 1.335 57.831 56.400 0.161 0.000 0.814 108 E CB -0.303 29.475 29.700 0.129 0.000 0.752 108 E HN 0.598 nan 8.360 nan 0.000 0.466 109 K N 0.340 120.907 120.400 0.278 0.000 2.097 109 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 109 K C 2.181 178.934 176.600 0.255 0.000 1.050 109 K CA 1.203 57.668 56.287 0.296 0.000 0.938 109 K CB -0.039 32.567 32.500 0.175 0.000 0.718 109 K HN 0.170 nan 8.250 nan 0.000 0.442 110 I N 0.933 121.626 120.570 0.205 0.000 2.142 110 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 110 I C 2.518 178.794 176.117 0.264 0.000 1.078 110 I CA 1.684 63.095 61.300 0.185 0.000 1.343 110 I CB -1.304 36.757 38.000 0.101 0.000 1.046 110 I HN 0.291 nan 8.210 nan 0.000 0.405 111 H N 1.363 120.511 119.070 0.130 0.000 2.293 111 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 111 H C 2.323 177.789 175.328 0.230 0.000 1.082 111 H CA 1.741 57.874 56.048 0.143 0.000 1.308 111 H CB -0.345 29.458 29.762 0.069 0.000 1.375 111 H HN 0.227 nan 8.280 nan 0.000 0.495 112 I N -0.126 120.635 120.570 0.318 0.000 2.208 112 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 112 I C 2.789 179.076 176.117 0.283 0.000 1.097 112 I CA 1.348 62.773 61.300 0.208 0.000 1.363 112 I CB -0.544 37.516 38.000 0.100 0.000 1.051 112 I HN 0.326 nan 8.210 nan 0.000 0.413 113 G N 0.299 109.292 108.800 0.321 0.000 2.408 113 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 113 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 113 G C 1.593 176.688 174.900 0.325 0.000 1.150 113 G CA 0.374 45.640 45.100 0.277 0.000 0.776 113 G HN 0.356 nan 8.290 nan 0.000 0.542 114 F N 1.642 121.758 119.950 0.277 0.000 2.134 114 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 114 F C 2.777 178.853 175.800 0.459 0.000 1.097 114 F CA 1.420 59.646 58.000 0.377 0.000 1.264 114 F CB -0.080 39.081 39.000 0.267 0.000 1.001 114 F HN -0.000 nan 8.300 nan 0.000 0.479 115 R N -0.001 120.763 120.500 0.440 0.000 2.066 115 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 115 R C 2.264 178.657 176.300 0.154 0.000 1.131 115 R CA 1.861 58.190 56.100 0.382 0.000 0.955 115 R CB -0.683 29.852 30.300 0.392 0.000 0.851 115 R HN 0.426 nan 8.270 nan 0.000 0.432 116 Q N -0.174 119.699 119.800 0.122 0.000 2.181 116 Q HA -0.137 4.203 4.340 -0.000 0.000 0.205 116 Q C 1.951 177.927 176.000 -0.041 0.000 0.980 116 Q CA 1.691 57.518 55.803 0.040 0.000 0.862 116 Q CB -0.030 28.738 28.738 0.050 0.000 0.905 116 Q HN 0.371 nan 8.270 nan 0.000 0.429 117 A N -0.828 121.927 122.820 -0.108 0.000 1.997 117 A HA 0.001 4.321 4.320 -0.000 0.000 0.212 117 A C 0.971 178.210 177.584 -0.574 0.000 1.178 117 A CA 0.469 52.286 52.037 -0.366 0.000 0.698 117 A CB 0.035 18.708 19.000 -0.546 0.000 0.842 117 A HN 0.377 nan 8.150 nan 0.000 0.458 118 Y N -0.477 119.730 120.300 -0.155 0.000 2.500 118 Y HA 0.288 4.838 4.550 -0.000 0.000 0.246 118 Y C 0.698 176.342 175.900 -0.427 0.000 1.146 118 Y CA -0.580 57.385 58.100 -0.224 0.000 1.230 118 Y CB 0.328 38.585 38.460 -0.339 0.000 1.214 118 Y HN 0.036 nan 8.280 nan 0.000 0.526 119 K N 2.905 123.030 120.400 -0.457 0.000 2.530 119 K HA -0.016 4.304 4.320 -0.000 0.000 0.280 119 K C -2.555 173.671 176.600 -0.623 0.000 1.004 119 K CA -1.381 54.340 56.287 -0.944 0.000 1.071 119 K CB 0.311 32.526 32.500 -0.475 0.000 0.876 119 K HN -0.066 nan 8.250 nan 0.000 0.487 120 P HA -0.093 nan 4.420 nan 0.000 0.266 120 P C -2.255 174.881 177.300 -0.273 0.000 1.186 120 P CA -0.697 62.191 63.100 -0.354 0.000 0.767 120 P CB 0.214 31.751 31.700 -0.271 0.000 0.820 121 P HA 0.085 nan 4.420 nan 0.000 0.253 121 P C 0.578 177.726 177.300 -0.253 0.000 1.508 121 P CA 0.219 63.185 63.100 -0.223 0.000 0.883 121 P CB -0.062 31.524 31.700 -0.191 0.000 1.519 122 I N -0.236 120.191 120.570 -0.239 0.000 2.188 122 I HA 0.050 4.220 4.170 -0.000 0.000 0.237 122 I C 1.695 177.754 176.117 -0.096 0.000 1.073 122 I CA 1.006 62.176 61.300 -0.217 0.000 1.359 122 I CB -0.277 37.636 38.000 -0.146 0.000 1.083 122 I HN 0.025 nan 8.210 nan 0.000 0.412 123 M N 1.143 120.727 119.600 -0.026 0.000 2.314 123 M HA 0.351 4.831 4.480 -0.000 0.000 0.342 123 M C -2.366 173.938 176.300 0.007 0.000 1.171 123 M CA -1.703 53.633 55.300 0.060 0.000 1.098 123 M CB 1.434 34.149 32.600 0.192 0.000 1.559 123 M HN -0.221 nan 8.290 nan 0.000 0.459 124 P HA -0.012 nan 4.420 nan 0.000 0.269 124 P C 0.523 177.914 177.300 0.152 0.000 1.209 124 P CA -0.322 62.799 63.100 0.035 0.000 0.776 124 P CB 0.589 32.380 31.700 0.150 0.000 0.876 125 V N 2.322 122.282 119.914 0.076 0.000 2.282 125 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 125 V C 1.996 178.188 176.094 0.164 0.000 1.057 125 V CA 2.013 64.392 62.300 0.131 0.000 1.032 125 V CB -0.991 30.876 31.823 0.073 0.000 0.645 125 V HN 0.600 nan 8.190 nan 0.000 0.447 126 N N -0.636 118.112 118.700 0.079 0.000 2.069 126 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 126 N C 1.777 177.249 175.510 -0.063 0.000 1.031 126 N CA 1.914 54.940 53.050 -0.039 0.000 0.852 126 N CB -0.489 37.893 38.487 -0.175 0.000 1.018 126 N HN 0.605 nan 8.380 nan 0.000 0.423 127 Y N -0.296 120.078 120.300 0.122 0.000 2.220 127 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 127 Y C 2.239 178.256 175.900 0.195 0.000 1.129 127 Y CA 0.681 58.860 58.100 0.133 0.000 1.161 127 Y CB -0.601 37.937 38.460 0.131 0.000 0.997 127 Y HN -0.030 nan 8.280 nan 0.000 0.522 128 F N 0.389 120.498 119.950 0.265 0.000 2.102 128 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 128 F C 1.895 177.836 175.800 0.235 0.000 1.105 128 F CA 1.557 59.720 58.000 0.272 0.000 1.239 128 F CB -0.513 38.579 39.000 0.152 0.000 0.991 128 F HN -0.080 nan 8.300 nan 0.000 0.474 129 L N -0.330 121.008 121.223 0.192 0.000 2.201 129 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 129 L C 2.075 178.931 176.870 -0.024 0.000 1.105 129 L CA 1.311 56.187 54.840 0.060 0.000 0.775 129 L CB -0.770 41.356 42.059 0.113 0.000 0.913 129 L HN 0.147 nan 8.230 nan 0.000 0.440 130 D N 0.338 120.731 120.400 -0.011 0.000 2.144 130 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 130 D C 2.077 178.317 176.300 -0.100 0.000 0.978 130 D CA 1.339 55.310 54.000 -0.048 0.000 0.833 130 D CB 0.102 40.876 40.800 -0.044 0.000 0.961 130 D HN 0.218 nan 8.370 nan 0.000 0.470 131 G N 0.489 109.217 108.800 -0.120 0.000 2.402 131 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 131 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 131 G C 1.601 176.282 174.900 -0.365 0.000 1.162 131 G CA 0.407 45.327 45.100 -0.301 0.000 0.777 131 G HN 0.196 nan 8.290 nan 0.000 0.539 132 E N 0.291 120.318 120.200 -0.289 0.000 2.085 132 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 132 E C 2.416 178.946 176.600 -0.116 0.000 0.994 132 E CA 0.804 57.093 56.400 -0.184 0.000 0.801 132 E CB -0.246 29.396 29.700 -0.096 0.000 0.743 132 E HN 0.515 nan 8.360 nan 0.000 0.453 133 R N 0.819 121.256 120.500 -0.105 0.000 2.070 133 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 133 R C 2.317 178.556 176.300 -0.101 0.000 1.138 133 R CA 1.856 57.911 56.100 -0.074 0.000 0.936 133 R CB -0.086 30.177 30.300 -0.062 0.000 0.839 133 R HN 0.166 nan 8.270 nan 0.000 0.429 134 Q N 0.161 119.873 119.800 -0.146 0.000 2.079 134 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 134 Q C 2.310 178.191 176.000 -0.198 0.000 0.974 134 Q CA 1.592 57.301 55.803 -0.157 0.000 0.840 134 Q CB -0.025 28.612 28.738 -0.168 0.000 0.898 134 Q HN 0.398 nan 8.270 nan 0.000 0.430 135 L N -0.322 120.703 121.223 -0.330 0.000 2.109 135 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 135 L C 2.400 179.133 176.870 -0.228 0.000 1.086 135 L CA 1.017 55.599 54.840 -0.430 0.000 0.760 135 L CB -0.783 40.737 42.059 -0.899 0.000 0.910 135 L HN 0.328 nan 8.230 nan 0.000 0.437 136 G N -0.484 108.251 108.800 -0.108 0.000 2.418 136 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 136 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 136 G C 1.585 176.508 174.900 0.037 0.000 1.158 136 G CA 1.246 46.419 45.100 0.122 0.000 0.771 136 G HN 0.248 nan 8.290 nan 0.000 0.545 137 T N 0.515 115.059 114.554 -0.018 0.000 2.652 137 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 137 T C 2.455 177.142 174.700 -0.023 0.000 1.039 137 T CA 1.630 63.716 62.100 -0.023 0.000 1.153 137 T CB -0.133 68.712 68.868 -0.039 0.000 0.863 137 T HN 0.240 nan 8.240 nan 0.000 0.428 138 R N 0.748 121.227 120.500 -0.036 0.000 2.096 138 R HA 0.026 4.366 4.340 -0.000 0.000 0.235 138 R C 2.200 178.492 176.300 -0.014 0.000 1.127 138 R CA 0.961 57.043 56.100 -0.031 0.000 0.968 138 R CB -0.979 29.293 30.300 -0.047 0.000 0.861 138 R HN 0.314 nan 8.270 nan 0.000 0.440 139 L N -0.062 121.168 121.223 0.011 0.000 2.046 139 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 139 L C 1.957 178.823 176.870 -0.006 0.000 1.077 139 L CA 1.888 56.743 54.840 0.025 0.000 0.747 139 L CB -0.353 41.770 42.059 0.108 0.000 0.896 139 L HN 0.297 nan 8.230 nan 0.000 0.432 140 M N -1.109 118.490 119.600 -0.002 0.000 2.099 140 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 140 M C 2.124 178.409 176.300 -0.025 0.000 1.067 140 M CA 1.696 56.985 55.300 -0.018 0.000 1.124 140 M CB -0.401 32.189 32.600 -0.018 0.000 1.353 140 M HN 0.279 nan 8.290 nan 0.000 0.410 141 E N 0.633 120.820 120.200 -0.022 0.000 2.049 141 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 141 E C 1.992 178.579 176.600 -0.022 0.000 1.007 141 E CA 1.396 57.783 56.400 -0.020 0.000 0.809 141 E CB -0.327 29.362 29.700 -0.019 0.000 0.749 141 E HN 0.464 nan 8.360 nan 0.000 0.450 142 L N 0.306 121.512 121.223 -0.030 0.000 2.046 142 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 142 L C 2.633 179.464 176.870 -0.066 0.000 1.077 142 L CA 1.213 56.027 54.840 -0.044 0.000 0.747 142 L CB -0.286 41.742 42.059 -0.052 0.000 0.896 142 L HN 0.062 nan 8.230 nan 0.000 0.432 143 R N -0.270 120.190 120.500 -0.067 0.000 2.090 143 R HA -0.032 4.308 4.340 -0.000 0.000 0.228 143 R C 1.394 177.719 176.300 0.042 0.000 1.110 143 R CA 0.857 56.917 56.100 -0.066 0.000 0.973 143 R CB -0.128 30.138 30.300 -0.057 0.000 0.869 143 R HN 0.380 nan 8.270 nan 0.000 0.440 144 N N 0.767 119.484 118.700 0.027 0.000 2.370 144 N HA -0.015 4.725 4.740 -0.000 0.000 0.198 144 N C -0.471 175.065 175.510 0.043 0.000 1.156 144 N CA 0.185 53.253 53.050 0.030 0.000 0.839 144 N CB 0.334 38.779 38.487 -0.069 0.000 0.989 144 N HN 0.041 nan 8.380 nan 0.000 0.468 145 L N 1.894 123.140 121.223 0.038 0.000 2.257 145 L HA 0.254 4.594 4.340 -0.000 0.000 0.290 145 L C -0.086 176.816 176.870 0.054 0.000 1.044 145 L CA 0.008 54.870 54.840 0.037 0.000 0.810 145 L CB 0.277 42.346 42.059 0.016 0.000 1.193 145 L HN 0.106 nan 8.230 nan 0.000 0.425 146 N N 3.587 122.336 118.700 0.081 0.000 2.738 146 N HA -0.336 4.404 4.740 -0.000 0.000 0.249 146 N C 0.669 176.228 175.510 0.082 0.000 1.047 146 N CA 1.169 54.275 53.050 0.093 0.000 0.707 146 N CB -1.514 37.009 38.487 0.061 0.000 0.937 146 N HN 0.773 nan 8.380 nan 0.000 0.545 147 Y N 0.061 120.313 120.300 -0.080 0.000 2.207 147 Y HA -0.235 4.315 4.550 -0.000 0.000 0.287 147 Y C 1.553 177.243 175.900 -0.351 0.000 1.156 147 Y CA 1.922 59.856 58.100 -0.277 0.000 1.182 147 Y CB -0.098 38.078 38.460 -0.472 0.000 0.979 147 Y HN 0.387 nan 8.280 nan 0.000 0.521 148 Y N -1.154 119.219 120.300 0.122 0.000 2.458 148 Y HA 0.070 4.620 4.550 -0.000 0.000 0.256 148 Y C 1.712 177.621 175.900 0.014 0.000 1.159 148 Y CA 0.007 58.135 58.100 0.046 0.000 1.261 148 Y CB -0.143 38.381 38.460 0.106 0.000 1.119 148 Y HN 0.044 nan 8.280 nan 0.000 0.524 149 D N 0.183 120.664 120.400 0.134 0.000 2.123 149 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 149 D C 0.578 176.911 176.300 0.056 0.000 0.992 149 D CA 1.324 55.378 54.000 0.089 0.000 0.833 149 D CB -0.401 40.441 40.800 0.070 0.000 0.954 149 D HN 0.098 nan 8.370 nan 0.000 0.455 150 T N 2.615 117.184 114.554 0.026 0.000 2.814 150 T HA 0.314 4.664 4.350 -0.000 0.000 0.297 150 T C -2.264 172.448 174.700 0.021 0.000 0.956 150 T CA -1.223 60.891 62.100 0.023 0.000 1.123 150 T CB 1.489 70.372 68.868 0.025 0.000 0.902 150 T HN -0.082 nan 8.240 nan 0.000 0.528 151 P HA 0.248 nan 4.420 nan 0.000 0.274 151 P C 0.993 178.304 177.300 0.018 0.000 1.231 151 P CA -0.536 62.579 63.100 0.026 0.000 0.790 151 P CB 0.589 32.303 31.700 0.023 0.000 0.951 152 L N 0.580 121.814 121.223 0.019 0.000 2.079 152 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 152 L C 1.933 178.810 176.870 0.010 0.000 1.081 152 L CA 1.643 56.492 54.840 0.013 0.000 0.752 152 L CB -0.643 41.426 42.059 0.016 0.000 0.896 152 L HN 0.400 nan 8.230 nan 0.000 0.433 153 E N 0.257 120.462 120.200 0.008 0.000 2.049 153 E HA -0.282 4.068 4.350 -0.000 0.000 0.198 153 E C 2.038 178.638 176.600 0.001 0.000 1.007 153 E CA 1.706 58.107 56.400 0.002 0.000 0.809 153 E CB -0.147 29.554 29.700 0.001 0.000 0.749 153 E HN 0.494 nan 8.360 nan 0.000 0.450 154 E N -0.179 120.024 120.200 0.005 0.000 2.112 154 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 154 E C 1.966 178.572 176.600 0.011 0.000 0.979 154 E CA 0.399 56.801 56.400 0.003 0.000 0.814 154 E CB -0.070 29.636 29.700 0.009 0.000 0.762 154 E HN 0.159 nan 8.360 nan 0.000 0.460 155 L N 1.590 122.831 121.223 0.029 0.000 2.012 155 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 155 L C 2.235 179.138 176.870 0.054 0.000 1.073 155 L CA 1.804 56.681 54.840 0.062 0.000 0.748 155 L CB -0.471 41.611 42.059 0.039 0.000 0.891 155 L HN 0.036 nan 8.230 nan 0.000 0.431 156 R N -0.395 120.121 120.500 0.027 0.000 2.103 156 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 156 R C 2.295 178.592 176.300 -0.005 0.000 1.142 156 R CA 1.973 58.084 56.100 0.019 0.000 0.960 156 R CB -0.398 29.907 30.300 0.008 0.000 0.858 156 R HN 0.402 nan 8.270 nan 0.000 0.439 157 K N 0.564 120.949 120.400 -0.024 0.000 2.026 157 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 157 K C 2.254 178.783 176.600 -0.119 0.000 1.048 157 K CA 1.568 57.820 56.287 -0.058 0.000 0.929 157 K CB -0.087 32.381 32.500 -0.055 0.000 0.713 157 K HN 0.313 nan 8.250 nan 0.000 0.439 158 Q N 0.232 119.948 119.800 -0.140 0.000 2.084 158 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 158 Q C 2.187 177.906 176.000 -0.468 0.000 0.978 158 Q CA 1.352 56.938 55.803 -0.363 0.000 0.844 158 Q CB -0.151 28.430 28.738 -0.262 0.000 0.898 158 Q HN 0.095 nan 8.270 nan 0.000 0.426 159 R N 0.381 120.814 120.500 -0.111 0.000 2.115 159 R HA -0.055 4.285 4.340 -0.000 0.000 0.230 159 R C 0.800 177.090 176.300 -0.017 0.000 1.111 159 R CA 1.537 57.668 56.100 0.051 0.000 0.976 159 R CB -0.473 29.932 30.300 0.175 0.000 0.870 159 R HN 0.335 nan 8.270 nan 0.000 0.445 160 G N 0.130 108.899 108.800 -0.052 0.000 2.204 160 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 160 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 160 G C 0.080 174.976 174.900 -0.006 0.000 1.062 160 G CA 0.203 45.275 45.100 -0.046 0.000 0.798 160 G HN 0.615 nan 8.290 nan 0.000 0.496 161 V N -2.724 117.195 119.914 0.008 0.000 3.336 161 V HA 0.823 4.943 4.120 -0.000 0.000 0.304 161 V C 0.797 176.892 176.094 0.002 0.000 1.073 161 V CA -0.689 61.621 62.300 0.015 0.000 1.074 161 V CB 1.549 33.386 31.823 0.022 0.000 1.161 161 V HN 0.589 nan 8.190 nan 0.000 0.460 162 R N 1.187 121.689 120.500 0.003 0.000 2.310 162 R HA 0.569 4.909 4.340 -0.000 0.000 0.324 162 R C -1.415 174.888 176.300 0.005 0.000 0.955 162 R CA -0.614 55.487 56.100 0.000 0.000 0.830 162 R CB 1.559 31.859 30.300 -0.001 0.000 1.154 162 R HN 0.747 nan 8.270 nan 0.000 0.458 163 V N 6.351 126.267 119.914 0.004 0.000 2.421 163 V HA 0.000 4.120 4.120 -0.000 0.000 0.271 163 V C 1.247 177.353 176.094 0.020 0.000 1.031 163 V CA -0.012 62.293 62.300 0.008 0.000 1.032 163 V CB 1.036 32.858 31.823 -0.001 0.000 1.009 163 V HN 0.700 nan 8.190 nan 0.000 0.477 164 V N 3.928 123.863 119.914 0.035 0.000 2.374 164 V HA 0.067 4.187 4.120 -0.000 0.000 0.241 164 V C 0.775 176.945 176.094 0.125 0.000 1.034 164 V CA 1.091 63.426 62.300 0.059 0.000 1.037 164 V CB -0.228 31.625 31.823 0.051 0.000 0.682 164 V HN 0.928 nan 8.190 nan 0.000 0.463 165 H N -0.738 118.330 119.070 -0.003 0.000 2.974 165 H HA 0.587 5.143 4.556 -0.000 0.000 0.366 165 H C -1.915 173.414 175.328 0.001 0.000 1.155 165 H CA -0.649 55.398 56.048 -0.001 0.000 1.186 165 H CB 1.967 31.727 29.762 -0.002 0.000 1.799 165 H HN 0.124 nan 8.280 nan 0.000 0.541 166 L N 3.721 124.551 121.223 -0.655 0.000 2.401 166 L HA 0.434 4.774 4.340 -0.000 0.000 0.266 166 L C -0.629 175.910 176.870 -0.552 0.000 0.991 166 L CA -0.597 53.971 54.840 -0.453 0.000 0.818 166 L CB 2.644 44.580 42.059 -0.205 0.000 1.321 166 L HN 0.548 nan 8.230 nan 0.000 0.413 167 Q N 0.828 120.454 119.800 -0.290 0.000 2.423 167 Q HA 0.738 5.078 4.340 -0.000 0.000 0.278 167 Q C -1.480 174.478 176.000 -0.069 0.000 1.097 167 Q CA -0.513 55.201 55.803 -0.149 0.000 0.809 167 Q CB 3.038 31.747 28.738 -0.047 0.000 1.391 167 Q HN 0.702 nan 8.270 nan 0.000 0.428 168 S N 0.000 115.678 115.700 -0.037 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 168 S CB 0.000 63.187 63.200 -0.023 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517