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 1tjl_1_B DATA FIRST_RESID 7 DATA SEQUENCE RKTSSLSILA IAGVEPYQEK PGEEYMNEAQ LAHFRRILEA WRNQLRDEVD DATA SEQUENCE RTVTHMQDEA ANFPDPVDRA AQEEEFSLEL RNRDRERKLI KKIEKTLKKV DATA SEQUENCE EDEDFGYCES CGVEIGIRRL EARPTADLCI DCKTLAEIRE KQMAG 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.284 176.300 -0.027 0.000 0.893 7 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 7 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 8 K N 2.489 122.878 120.400 -0.019 0.000 2.086 8 K HA 0.035 4.355 4.320 -0.001 0.000 0.215 8 K C -0.204 176.385 176.600 -0.018 0.000 1.207 8 K CA 0.420 56.697 56.287 -0.016 0.000 1.206 8 K CB -0.255 32.239 32.500 -0.011 0.000 1.253 8 K HN 0.549 nan 8.250 nan 0.000 0.234 9 T N -2.927 111.613 114.554 -0.024 0.000 2.863 9 T HA 0.136 4.485 4.350 -0.001 0.000 0.285 9 T C 1.394 176.081 174.700 -0.021 0.000 1.009 9 T CA -0.918 61.168 62.100 -0.023 0.000 0.989 9 T CB 1.841 70.691 68.868 -0.031 0.000 1.004 9 T HN 0.230 nan 8.240 nan 0.000 0.455 10 S N 1.735 117.427 115.700 -0.014 0.000 2.359 10 S HA -0.093 4.377 4.470 -0.001 0.000 0.224 10 S C 1.297 175.890 174.600 -0.011 0.000 1.035 10 S CA 0.877 59.071 58.200 -0.010 0.000 1.018 10 S CB -0.668 62.529 63.200 -0.005 0.000 0.876 10 S HN 0.885 nan 8.310 nan 0.000 0.448 11 S N 2.826 118.519 115.700 -0.012 0.000 2.448 11 S HA 0.333 4.803 4.470 -0.001 0.000 0.279 11 S C 0.220 174.799 174.600 -0.035 0.000 1.195 11 S CA -0.819 57.374 58.200 -0.011 0.000 1.051 11 S CB -0.523 62.677 63.200 0.000 0.000 0.948 11 S HN 0.404 nan 8.310 nan 0.000 0.493 12 L N 5.098 126.293 121.223 -0.047 0.000 3.184 12 L HA -0.128 4.211 4.340 -0.001 0.000 0.355 12 L C 1.657 178.448 176.870 -0.131 0.000 1.167 12 L CA 0.847 55.630 54.840 -0.095 0.000 0.816 12 L CB -0.869 41.115 42.059 -0.125 0.000 1.165 12 L HN 0.887 nan 8.230 nan 0.000 0.603 13 S N 3.863 119.481 115.700 -0.137 0.000 2.520 13 S HA -0.149 4.321 4.470 -0.001 0.000 0.249 13 S C 1.772 176.234 174.600 -0.229 0.000 0.983 13 S CA 0.806 58.922 58.200 -0.139 0.000 0.958 13 S CB -0.057 63.080 63.200 -0.106 0.000 0.750 13 S HN 0.569 nan 8.310 nan 0.000 0.527 14 I N 0.869 121.225 120.570 -0.356 0.000 2.252 14 I HA -0.138 4.031 4.170 -0.001 0.000 0.245 14 I C 2.091 178.030 176.117 -0.297 0.000 1.102 14 I CA 1.157 62.124 61.300 -0.555 0.000 1.385 14 I CB -0.270 37.253 38.000 -0.795 0.000 1.064 14 I HN 0.267 nan 8.210 nan 0.000 0.414 15 L N 0.345 121.459 121.223 -0.182 0.000 2.217 15 L HA -0.133 4.207 4.340 -0.001 0.000 0.211 15 L C 2.721 179.536 176.870 -0.091 0.000 1.107 15 L CA 0.891 55.669 54.840 -0.104 0.000 0.783 15 L CB -0.463 41.571 42.059 -0.041 0.000 0.919 15 L HN 0.253 nan 8.230 nan 0.000 0.442 16 A N 0.376 123.135 122.820 -0.101 0.000 1.872 16 A HA -0.135 4.185 4.320 -0.001 0.000 0.214 16 A C 2.120 179.660 177.584 -0.073 0.000 1.187 16 A CA 1.008 53.000 52.037 -0.074 0.000 0.614 16 A CB -0.470 18.489 19.000 -0.069 0.000 0.826 16 A HN 0.285 nan 8.150 nan 0.000 0.442 17 I N 0.244 120.752 120.570 -0.104 0.000 2.194 17 I HA -0.236 3.934 4.170 -0.001 0.000 0.246 17 I C 1.699 177.792 176.117 -0.040 0.000 1.093 17 I CA 0.865 62.123 61.300 -0.069 0.000 1.355 17 I CB -0.372 37.566 38.000 -0.103 0.000 1.046 17 I HN 0.343 nan 8.210 nan 0.000 0.413 18 A N 0.251 123.035 122.820 -0.061 0.000 2.271 18 A HA 0.534 4.853 4.320 -0.001 0.000 0.288 18 A C 1.088 178.643 177.584 -0.049 0.000 1.094 18 A CA 0.056 52.065 52.037 -0.048 0.000 0.828 18 A CB 0.314 19.271 19.000 -0.073 0.000 1.091 18 A HN 0.360 nan 8.150 nan 0.000 0.493 19 G N 0.083 108.859 108.800 -0.041 0.000 3.374 19 G HA2 0.410 4.369 3.960 -0.001 0.000 0.252 19 G HA3 0.410 4.369 3.960 -0.001 0.000 0.252 19 G C 0.056 174.935 174.900 -0.035 0.000 1.326 19 G CA 0.066 45.147 45.100 -0.033 0.000 1.133 19 G HN 0.518 nan 8.290 nan 0.000 0.528 20 V N -0.016 119.866 119.914 -0.052 0.000 2.607 20 V HA 0.351 4.471 4.120 -0.001 0.000 0.289 20 V C 0.163 176.255 176.094 -0.003 0.000 1.053 20 V CA -0.872 61.401 62.300 -0.045 0.000 0.996 20 V CB 1.874 33.617 31.823 -0.133 0.000 0.995 20 V HN 0.407 nan 8.190 nan 0.000 0.476 21 E N 4.293 124.518 120.200 0.041 0.000 2.207 21 E HA 0.449 4.799 4.350 -0.001 0.000 0.270 21 E C -2.642 174.021 176.600 0.104 0.000 0.927 21 E CA -2.370 54.056 56.400 0.044 0.000 0.799 21 E CB 1.964 31.675 29.700 0.019 0.000 1.172 21 E HN 0.466 nan 8.360 nan 0.000 0.404 22 P HA -0.141 nan 4.420 nan 0.000 0.261 22 P C -1.126 176.214 177.300 0.067 0.000 1.173 22 P CA 0.454 63.614 63.100 0.100 0.000 0.760 22 P CB 0.011 31.747 31.700 0.059 0.000 0.783 23 Y N 3.067 123.285 120.300 -0.137 0.000 2.717 23 Y HA -0.061 4.488 4.550 -0.002 0.000 0.330 23 Y C 0.789 176.594 175.900 -0.159 0.000 1.217 23 Y CA 0.542 58.447 58.100 -0.326 0.000 1.506 23 Y CB 0.236 38.300 38.460 -0.660 0.000 1.268 23 Y HN 0.360 nan 8.280 nan 0.000 0.561 24 Q N 5.958 125.373 119.800 -0.641 0.000 2.566 24 Q HA 0.112 4.452 4.340 -0.001 0.000 0.221 24 Q C -0.584 175.112 176.000 -0.507 0.000 1.195 24 Q CA -0.334 55.214 55.803 -0.426 0.000 0.967 24 Q CB 0.025 28.566 28.738 -0.328 0.000 1.337 24 Q HN 0.607 nan 8.270 nan 0.000 0.553 25 E N 2.075 122.166 120.200 -0.182 0.000 2.415 25 E HA 0.050 4.400 4.350 -0.001 0.000 0.260 25 E C -0.487 176.102 176.600 -0.019 0.000 1.016 25 E CA -0.009 56.405 56.400 0.023 0.000 0.924 25 E CB 0.761 30.561 29.700 0.167 0.000 0.961 25 E HN 0.197 nan 8.360 nan 0.000 0.459 26 K N 3.930 124.326 120.400 -0.006 0.000 2.126 26 K HA 0.126 4.446 4.320 -0.001 0.000 0.257 26 K C -1.669 174.947 176.600 0.027 0.000 1.007 26 K CA -1.797 54.486 56.287 -0.008 0.000 0.928 26 K CB 0.614 33.109 32.500 -0.009 0.000 1.013 26 K HN 0.180 nan 8.250 nan 0.000 0.473 27 P HA -0.208 nan 4.420 nan 0.000 0.210 27 P C 0.512 177.835 177.300 0.037 0.000 1.151 27 P CA 1.619 64.734 63.100 0.024 0.000 0.949 27 P CB 0.026 31.734 31.700 0.014 0.000 0.786 28 G N -0.924 107.898 108.800 0.037 0.000 3.518 28 G HA2 0.047 4.006 3.960 -0.001 0.000 0.273 28 G HA3 0.047 4.006 3.960 -0.001 0.000 0.273 28 G C -0.203 174.733 174.900 0.061 0.000 1.199 28 G CA -0.170 44.958 45.100 0.046 0.000 0.899 28 G HN 0.287 nan 8.290 nan 0.000 0.533 29 E N 0.953 121.199 120.200 0.076 0.000 2.384 29 E HA 0.097 4.447 4.350 -0.001 0.000 0.266 29 E C 0.137 176.805 176.600 0.113 0.000 1.012 29 E CA -0.077 56.380 56.400 0.096 0.000 0.901 29 E CB 1.301 31.077 29.700 0.127 0.000 0.967 29 E HN 0.413 nan 8.360 nan 0.000 0.435 30 E N 2.001 122.265 120.200 0.108 0.000 2.422 30 E HA -0.119 4.231 4.350 -0.001 0.000 0.260 30 E C 0.130 176.837 176.600 0.179 0.000 1.108 30 E CA -0.241 56.239 56.400 0.134 0.000 0.943 30 E CB 0.445 30.213 29.700 0.114 0.000 0.961 30 E HN 0.472 nan 8.360 nan 0.000 0.443 31 Y N 3.325 123.668 120.300 0.072 0.000 2.229 31 Y HA -0.206 4.344 4.550 0.000 0.000 0.203 31 Y C 1.023 176.967 175.900 0.073 0.000 0.940 31 Y CA 1.452 59.584 58.100 0.053 0.000 0.928 31 Y CB -0.229 38.248 38.460 0.028 0.000 0.947 31 Y HN 0.551 nan 8.280 nan 0.000 0.549 32 M N 2.781 122.202 119.600 -0.299 0.000 3.011 32 M HA 0.151 4.630 4.480 -0.001 0.000 0.292 32 M C -1.014 175.281 176.300 -0.007 0.000 1.440 32 M CA -0.066 55.064 55.300 -0.284 0.000 1.552 32 M CB -1.541 30.967 32.600 -0.153 0.000 1.187 32 M HN 0.498 nan 8.290 nan 0.000 0.520 33 N N 0.425 119.117 118.700 -0.014 0.000 2.491 33 N HA 0.268 5.007 4.740 -0.001 0.000 0.279 33 N C 0.372 175.896 175.510 0.023 0.000 1.236 33 N CA -0.571 52.498 53.050 0.031 0.000 0.982 33 N CB 0.300 38.814 38.487 0.044 0.000 1.194 33 N HN 0.477 nan 8.380 nan 0.000 0.582 34 E N -0.589 119.630 120.200 0.032 0.000 2.086 34 E HA -0.310 4.040 4.350 -0.001 0.000 0.200 34 E C 1.718 178.330 176.600 0.020 0.000 1.012 34 E CA 1.945 58.361 56.400 0.028 0.000 0.812 34 E CB -0.440 29.278 29.700 0.029 0.000 0.743 34 E HN 0.690 nan 8.360 nan 0.000 0.453 35 A N 1.072 123.910 122.820 0.028 0.000 1.933 35 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 35 A C 2.071 179.632 177.584 -0.038 0.000 1.175 35 A CA 1.383 53.446 52.037 0.044 0.000 0.628 35 A CB -0.315 18.752 19.000 0.111 0.000 0.814 35 A HN 0.191 nan 8.150 nan 0.000 0.444 36 Q N -0.723 118.994 119.800 -0.138 0.000 2.083 36 Q HA 0.031 4.371 4.340 -0.001 0.000 0.198 36 Q C 2.017 177.980 176.000 -0.063 0.000 0.969 36 Q CA 1.131 56.734 55.803 -0.334 0.000 0.838 36 Q CB -0.205 28.338 28.738 -0.325 0.000 0.900 36 Q HN 0.649 nan 8.270 nan 0.000 0.436 37 L N 0.149 121.398 121.223 0.043 0.000 2.201 37 L HA -0.102 4.237 4.340 -0.001 0.000 0.212 37 L C 2.349 179.218 176.870 -0.001 0.000 1.105 37 L CA 0.636 55.529 54.840 0.087 0.000 0.775 37 L CB -0.352 41.748 42.059 0.068 0.000 0.913 37 L HN 0.187 nan 8.230 nan 0.000 0.440 38 A N -1.087 121.727 122.820 -0.010 0.000 1.969 38 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 38 A C 2.265 179.824 177.584 -0.042 0.000 1.169 38 A CA 1.337 53.362 52.037 -0.020 0.000 0.635 38 A CB -0.741 18.261 19.000 0.003 0.000 0.810 38 A HN 0.484 nan 8.150 nan 0.000 0.445 39 H N -1.308 117.646 119.070 -0.192 0.000 2.299 39 H HA -0.097 4.459 4.556 -0.000 0.000 0.302 39 H C 1.760 176.867 175.328 -0.369 0.000 1.078 39 H CA 1.991 57.852 56.048 -0.311 0.000 1.323 39 H CB -0.261 29.186 29.762 -0.525 0.000 1.381 39 H HN 0.522 nan 8.280 nan 0.000 0.498 40 F N 0.810 120.721 119.950 -0.065 0.000 2.325 40 F HA -0.033 4.494 4.527 -0.001 0.000 0.299 40 F C 3.056 178.694 175.800 -0.271 0.000 1.090 40 F CA 0.796 58.689 58.000 -0.178 0.000 1.392 40 F CB -0.120 38.731 39.000 -0.247 0.000 1.053 40 F HN 0.095 nan 8.300 nan 0.000 0.521 41 R N 0.592 121.026 120.500 -0.109 0.000 2.075 41 R HA -0.146 4.193 4.340 -0.001 0.000 0.232 41 R C 2.554 178.807 176.300 -0.079 0.000 1.126 41 R CA 1.042 57.072 56.100 -0.117 0.000 0.963 41 R CB -0.221 30.021 30.300 -0.097 0.000 0.858 41 R HN 0.050 nan 8.270 nan 0.000 0.435 42 R N 0.997 121.435 120.500 -0.104 0.000 2.073 42 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 42 R C 2.221 178.473 176.300 -0.080 0.000 1.134 42 R CA 1.607 57.649 56.100 -0.097 0.000 0.952 42 R CB -0.564 29.655 30.300 -0.136 0.000 0.850 42 R HN 0.341 nan 8.270 nan 0.000 0.433 43 I N 0.886 121.384 120.570 -0.120 0.000 2.163 43 I HA -0.338 3.832 4.170 -0.001 0.000 0.243 43 I C 2.363 178.548 176.117 0.114 0.000 1.085 43 I CA 1.249 62.524 61.300 -0.042 0.000 1.347 43 I CB -0.228 37.751 38.000 -0.035 0.000 1.044 43 I HN 0.156 nan 8.210 nan 0.000 0.408 44 L N 0.110 121.408 121.223 0.125 0.000 2.046 44 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 44 L C 2.471 179.411 176.870 0.116 0.000 1.077 44 L CA 1.490 56.437 54.840 0.178 0.000 0.747 44 L CB -0.559 41.542 42.059 0.071 0.000 0.896 44 L HN 0.253 nan 8.230 nan 0.000 0.432 45 E N -0.002 120.227 120.200 0.048 0.000 2.072 45 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 45 E C 2.326 178.958 176.600 0.054 0.000 0.985 45 E CA 1.112 57.527 56.400 0.026 0.000 0.801 45 E CB -0.189 29.509 29.700 -0.003 0.000 0.750 45 E HN 0.495 nan 8.360 nan 0.000 0.452 46 A N 1.028 123.889 122.820 0.068 0.000 1.902 46 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 46 A C 1.861 179.546 177.584 0.168 0.000 1.181 46 A CA 1.158 53.242 52.037 0.078 0.000 0.623 46 A CB -0.816 18.209 19.000 0.041 0.000 0.818 46 A HN 0.459 nan 8.150 nan 0.000 0.443 47 W N 1.100 122.387 121.300 -0.021 0.000 2.355 47 W HA -0.135 4.524 4.660 -0.003 0.000 0.309 47 W C 2.428 178.941 176.519 -0.010 0.000 1.206 47 W CA 1.527 58.866 57.345 -0.010 0.000 1.284 47 W CB -0.596 28.865 29.460 0.001 0.000 1.145 47 W HN 0.411 nan 8.180 nan 0.000 0.502 48 R N 0.411 120.946 120.500 0.058 0.000 2.081 48 R HA -0.198 4.142 4.340 -0.001 0.000 0.235 48 R C 1.897 178.182 176.300 -0.025 0.000 1.131 48 R CA 1.962 58.011 56.100 -0.084 0.000 0.960 48 R CB -0.784 29.471 30.300 -0.075 0.000 0.856 48 R HN 0.044 nan 8.270 nan 0.000 0.436 49 N N 0.495 119.207 118.700 0.020 0.000 2.223 49 N HA -0.156 4.584 4.740 -0.001 0.000 0.185 49 N C 1.705 177.233 175.510 0.031 0.000 1.016 49 N CA 0.917 53.977 53.050 0.017 0.000 0.863 49 N CB -0.174 38.325 38.487 0.021 0.000 0.983 49 N HN 0.328 nan 8.380 nan 0.000 0.429 50 Q N 0.636 120.479 119.800 0.071 0.000 2.046 50 Q HA 0.019 4.359 4.340 -0.001 0.000 0.200 50 Q C 2.265 178.302 176.000 0.061 0.000 0.975 50 Q CA 0.690 56.542 55.803 0.082 0.000 0.836 50 Q CB -0.238 28.588 28.738 0.146 0.000 0.896 50 Q HN 0.404 nan 8.270 nan 0.000 0.428 51 L N 0.016 121.268 121.223 0.049 0.000 2.046 51 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 51 L C 2.579 179.437 176.870 -0.021 0.000 1.077 51 L CA 1.208 56.047 54.840 -0.003 0.000 0.747 51 L CB -0.341 41.658 42.059 -0.100 0.000 0.896 51 L HN 0.161 nan 8.230 nan 0.000 0.432 52 R N -0.068 120.416 120.500 -0.025 0.000 2.081 52 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 52 R C 1.859 178.152 176.300 -0.012 0.000 1.131 52 R CA 1.571 57.657 56.100 -0.025 0.000 0.960 52 R CB -0.375 29.910 30.300 -0.024 0.000 0.856 52 R HN 0.342 nan 8.270 nan 0.000 0.436 53 D N 0.408 120.807 120.400 -0.002 0.000 2.178 53 D HA -0.123 4.516 4.640 -0.001 0.000 0.202 53 D C 1.602 177.901 176.300 -0.001 0.000 0.974 53 D CA 1.077 55.078 54.000 0.001 0.000 0.841 53 D CB -0.073 40.731 40.800 0.008 0.000 0.953 53 D HN 0.336 nan 8.370 nan 0.000 0.478 54 E N 0.110 120.310 120.200 0.000 0.000 2.072 54 E HA -0.087 4.263 4.350 -0.001 0.000 0.191 54 E C 2.189 178.779 176.600 -0.016 0.000 0.985 54 E CA 0.505 56.901 56.400 -0.006 0.000 0.801 54 E CB 0.151 29.853 29.700 0.003 0.000 0.750 54 E HN 0.076 nan 8.360 nan 0.000 0.452 55 V N 1.929 121.832 119.914 -0.019 0.000 2.407 55 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 55 V C 1.616 177.699 176.094 -0.018 0.000 1.055 55 V CA 1.820 64.105 62.300 -0.025 0.000 1.049 55 V CB -0.387 31.418 31.823 -0.030 0.000 0.662 55 V HN 0.185 nan 8.190 nan 0.000 0.455 56 D N -0.148 120.245 120.400 -0.011 0.000 2.117 56 D HA -0.097 4.543 4.640 -0.001 0.000 0.198 56 D C 2.449 178.751 176.300 0.003 0.000 0.982 56 D CA 1.021 55.018 54.000 -0.004 0.000 0.828 56 D CB -0.238 40.560 40.800 -0.002 0.000 0.967 56 D HN 0.340 nan 8.370 nan 0.000 0.464 57 R N 0.121 120.621 120.500 0.001 0.000 2.096 57 R HA -0.057 4.283 4.340 -0.001 0.000 0.235 57 R C 2.223 178.535 176.300 0.020 0.000 1.127 57 R CA 1.240 57.344 56.100 0.007 0.000 0.968 57 R CB -0.568 29.726 30.300 -0.009 0.000 0.861 57 R HN 0.169 nan 8.270 nan 0.000 0.440 58 T N 0.978 115.530 114.554 -0.002 0.000 2.674 58 T HA -0.100 4.250 4.350 -0.001 0.000 0.265 58 T C 2.043 176.750 174.700 0.012 0.000 1.039 58 T CA 1.371 63.468 62.100 -0.005 0.000 1.150 58 T CB -0.211 68.630 68.868 -0.045 0.000 0.864 58 T HN -0.009 nan 8.240 nan 0.000 0.427 59 V N 1.614 121.526 119.914 -0.003 0.000 2.392 59 V HA -0.197 3.923 4.120 -0.001 0.000 0.249 59 V C 2.763 178.876 176.094 0.033 0.000 1.059 59 V CA 2.043 64.345 62.300 0.003 0.000 1.051 59 V CB -1.109 30.715 31.823 0.001 0.000 0.658 59 V HN 0.554 nan 8.190 nan 0.000 0.455 60 T N -1.601 112.978 114.554 0.043 0.000 2.821 60 T HA -0.206 4.143 4.350 -0.001 0.000 0.267 60 T C 1.849 176.597 174.700 0.080 0.000 1.046 60 T CA 1.562 63.692 62.100 0.051 0.000 1.139 60 T CB -0.379 68.516 68.868 0.045 0.000 0.871 60 T HN 0.616 nan 8.240 nan 0.000 0.454 61 H N 0.801 119.871 119.070 -0.001 0.000 2.357 61 H HA 0.031 4.586 4.556 -0.001 0.000 0.301 61 H C 2.239 177.599 175.328 0.053 0.000 1.082 61 H CA 1.282 57.336 56.048 0.011 0.000 1.342 61 H CB -0.132 29.626 29.762 -0.007 0.000 1.389 61 H HN 0.330 nan 8.280 nan 0.000 0.511 62 M N 0.418 120.058 119.600 0.067 0.000 2.149 62 M HA -0.213 4.267 4.480 -0.001 0.000 0.261 62 M C 2.350 178.770 176.300 0.200 0.000 1.064 62 M CA 1.648 57.045 55.300 0.162 0.000 1.102 62 M CB -0.182 32.422 32.600 0.007 0.000 1.369 62 M HN 0.356 nan 8.290 nan 0.000 0.408 63 Q N -0.184 119.663 119.800 0.077 0.000 2.172 63 Q HA -0.136 4.204 4.340 -0.001 0.000 0.200 63 Q C 1.571 177.551 176.000 -0.034 0.000 0.964 63 Q CA 0.833 56.656 55.803 0.033 0.000 0.855 63 Q CB -0.040 28.710 28.738 0.021 0.000 0.918 63 Q HN 0.460 nan 8.270 nan 0.000 0.444 64 D N 0.870 121.230 120.400 -0.067 0.000 2.144 64 D HA -0.125 4.514 4.640 -0.001 0.000 0.200 64 D C 1.437 177.629 176.300 -0.180 0.000 0.978 64 D CA 0.952 54.879 54.000 -0.121 0.000 0.833 64 D CB 0.233 40.964 40.800 -0.115 0.000 0.961 64 D HN 0.280 nan 8.370 nan 0.000 0.470 65 E N 0.318 120.410 120.200 -0.180 0.000 2.106 65 E HA -0.094 4.256 4.350 -0.001 0.000 0.192 65 E C 2.024 178.509 176.600 -0.191 0.000 0.984 65 E CA 0.860 57.158 56.400 -0.170 0.000 0.806 65 E CB 0.023 29.694 29.700 -0.048 0.000 0.750 65 E HN 0.152 nan 8.360 nan 0.000 0.458 66 A N 0.864 123.596 122.820 -0.147 0.000 2.015 66 A HA -0.041 4.279 4.320 -0.001 0.000 0.219 66 A C 2.202 179.661 177.584 -0.210 0.000 1.163 66 A CA 1.529 53.467 52.037 -0.165 0.000 0.646 66 A CB -0.304 18.644 19.000 -0.087 0.000 0.806 66 A HN 0.291 nan 8.150 nan 0.000 0.448 67 A N -0.241 122.422 122.820 -0.262 0.000 1.943 67 A HA 0.113 4.432 4.320 -0.001 0.000 0.213 67 A C 0.813 177.913 177.584 -0.808 0.000 1.181 67 A CA 0.172 51.984 52.037 -0.374 0.000 0.653 67 A CB -0.137 18.730 19.000 -0.222 0.000 0.833 67 A HN 0.500 nan 8.150 nan 0.000 0.451 68 N N -0.032 118.289 118.700 -0.633 0.000 2.518 68 N HA 0.471 5.210 4.740 -0.001 0.000 0.283 68 N C -1.443 173.661 175.510 -0.678 0.000 1.119 68 N CA 0.073 52.711 53.050 -0.686 0.000 0.983 68 N CB 0.759 39.065 38.487 -0.302 0.000 1.139 68 N HN 0.207 nan 8.380 nan 0.000 0.465 69 F N 0.905 120.837 119.950 -0.031 0.000 2.411 69 F HA 0.452 4.979 4.527 0.000 0.000 0.352 69 F C -1.609 174.176 175.800 -0.023 0.000 1.123 69 F CA -1.854 56.127 58.000 -0.032 0.000 1.044 69 F CB 0.443 39.426 39.000 -0.029 0.000 1.135 69 F HN 0.213 nan 8.300 nan 0.000 0.461 70 P HA 0.179 nan 4.420 nan 0.000 0.276 70 P C -0.787 176.557 177.300 0.072 0.000 1.252 70 P CA -0.565 62.578 63.100 0.073 0.000 0.802 70 P CB 0.703 32.428 31.700 0.042 0.000 1.035 71 D N 1.058 121.488 120.400 0.049 0.000 2.341 71 D HA 0.047 4.686 4.640 -0.001 0.000 0.245 71 D C -1.412 174.904 176.300 0.027 0.000 1.106 71 D CA -1.371 52.650 54.000 0.035 0.000 0.905 71 D CB 0.534 41.351 40.800 0.027 0.000 1.202 71 D HN 0.131 nan 8.370 nan 0.000 0.426 72 P HA -0.206 nan 4.420 nan 0.000 0.218 72 P C 1.367 178.674 177.300 0.012 0.000 1.152 72 P CA 0.941 64.047 63.100 0.011 0.000 0.857 72 P CB 0.270 31.972 31.700 0.004 0.000 0.787 73 V N 0.225 120.148 119.914 0.014 0.000 2.427 73 V HA -0.172 3.947 4.120 -0.001 0.000 0.248 73 V C 1.385 177.489 176.094 0.018 0.000 1.051 73 V CA 2.078 64.387 62.300 0.014 0.000 1.048 73 V CB -1.245 30.586 31.823 0.014 0.000 0.666 73 V HN 0.203 nan 8.190 nan 0.000 0.456 74 D N -0.317 120.096 120.400 0.022 0.000 2.358 74 D HA 0.034 4.674 4.640 -0.001 0.000 0.224 74 D C 1.845 178.161 176.300 0.026 0.000 1.123 74 D CA -0.066 53.949 54.000 0.025 0.000 0.833 74 D CB 0.070 40.887 40.800 0.028 0.000 0.946 74 D HN 0.382 nan 8.370 nan 0.000 0.505 75 R N 1.396 121.909 120.500 0.022 0.000 2.062 75 R HA -0.057 4.283 4.340 -0.001 0.000 0.231 75 R C 2.086 178.397 176.300 0.018 0.000 1.136 75 R CA 1.341 57.452 56.100 0.018 0.000 0.948 75 R CB -0.124 30.183 30.300 0.012 0.000 0.845 75 R HN 0.083 nan 8.270 nan 0.000 0.430 76 A N 0.595 123.427 122.820 0.019 0.000 2.024 76 A HA -0.125 4.195 4.320 -0.001 0.000 0.220 76 A C 2.242 179.846 177.584 0.033 0.000 1.164 76 A CA 1.754 53.804 52.037 0.022 0.000 0.643 76 A CB -0.591 18.421 19.000 0.020 0.000 0.806 76 A HN 0.570 nan 8.150 nan 0.000 0.451 77 A N -1.222 121.619 122.820 0.035 0.000 1.930 77 A HA -0.107 4.213 4.320 -0.001 0.000 0.215 77 A C 2.171 179.792 177.584 0.061 0.000 1.176 77 A CA 1.441 53.504 52.037 0.044 0.000 0.632 77 A CB -0.399 18.624 19.000 0.039 0.000 0.819 77 A HN 0.592 nan 8.150 nan 0.000 0.445 78 Q N -0.152 119.682 119.800 0.056 0.000 2.083 78 Q HA -0.191 4.149 4.340 -0.001 0.000 0.198 78 Q C 2.010 178.075 176.000 0.107 0.000 0.969 78 Q CA 1.688 57.536 55.803 0.075 0.000 0.838 78 Q CB -0.221 28.538 28.738 0.035 0.000 0.900 78 Q HN 0.778 nan 8.270 nan 0.000 0.436 79 E N 0.378 120.616 120.200 0.063 0.000 2.077 79 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 79 E C 1.878 178.559 176.600 0.136 0.000 0.989 79 E CA 1.027 57.471 56.400 0.074 0.000 0.800 79 E CB -0.023 29.692 29.700 0.024 0.000 0.746 79 E HN 0.383 nan 8.360 nan 0.000 0.452 80 E N 0.443 120.701 120.200 0.097 0.000 2.051 80 E HA -0.222 4.128 4.350 -0.001 0.000 0.192 80 E C 2.038 178.700 176.600 0.103 0.000 0.991 80 E CA 0.934 57.386 56.400 0.087 0.000 0.799 80 E CB -0.019 29.717 29.700 0.060 0.000 0.748 80 E HN 0.227 nan 8.360 nan 0.000 0.449 81 E N -0.304 119.966 120.200 0.117 0.000 2.152 81 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 81 E C 1.893 178.575 176.600 0.137 0.000 0.983 81 E CA 0.425 56.892 56.400 0.112 0.000 0.818 81 E CB -0.181 29.590 29.700 0.118 0.000 0.758 81 E HN 0.251 nan 8.360 nan 0.000 0.467 82 F N 1.337 121.311 119.950 0.039 0.000 2.186 82 F HA -0.203 4.324 4.527 -0.001 0.000 0.299 82 F C 2.682 178.499 175.800 0.029 0.000 1.090 82 F CA 1.750 59.771 58.000 0.035 0.000 1.307 82 F CB -0.240 38.769 39.000 0.015 0.000 1.019 82 F HN 0.028 nan 8.300 nan 0.000 0.489 83 S N 0.337 116.161 115.700 0.207 0.000 2.383 83 S HA -0.192 4.277 4.470 -0.001 0.000 0.227 83 S C 2.146 176.751 174.600 0.008 0.000 1.026 83 S CA 1.295 59.561 58.200 0.111 0.000 0.981 83 S CB -1.089 62.181 63.200 0.117 0.000 0.818 83 S HN 0.478 nan 8.310 nan 0.000 0.472 84 L N 1.152 122.382 121.223 0.011 0.000 2.017 84 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 84 L C 3.115 179.953 176.870 -0.053 0.000 1.073 84 L CA 2.007 56.841 54.840 -0.010 0.000 0.745 84 L CB -0.573 41.490 42.059 0.007 0.000 0.894 84 L HN 0.473 nan 8.230 nan 0.000 0.432 85 E N -0.129 120.013 120.200 -0.097 0.000 2.049 85 E HA -0.306 4.044 4.350 -0.001 0.000 0.198 85 E C 2.127 178.622 176.600 -0.175 0.000 1.007 85 E CA 1.630 57.942 56.400 -0.147 0.000 0.809 85 E CB -0.107 29.458 29.700 -0.226 0.000 0.749 85 E HN 0.252 nan 8.360 nan 0.000 0.450 86 L N 1.261 122.337 121.223 -0.246 0.000 1.970 86 L HA -0.239 4.100 4.340 -0.001 0.000 0.212 86 L C 2.273 179.090 176.870 -0.087 0.000 1.071 86 L CA 1.821 56.550 54.840 -0.185 0.000 0.751 86 L CB -0.399 41.567 42.059 -0.155 0.000 0.889 86 L HN 0.010 nan 8.230 nan 0.000 0.432 87 R N 0.065 120.531 120.500 -0.056 0.000 2.080 87 R HA -0.225 4.115 4.340 -0.001 0.000 0.236 87 R C 2.191 178.472 176.300 -0.032 0.000 1.137 87 R CA 1.917 57.999 56.100 -0.029 0.000 0.943 87 R CB -1.889 28.403 30.300 -0.013 0.000 0.846 87 R HN 0.717 nan 8.270 nan 0.000 0.431 88 N N 0.670 119.348 118.700 -0.037 0.000 2.036 88 N HA -0.229 4.510 4.740 -0.001 0.000 0.195 88 N C 2.025 177.513 175.510 -0.037 0.000 1.037 88 N CA 1.328 54.360 53.050 -0.031 0.000 0.855 88 N CB -0.034 38.434 38.487 -0.032 0.000 1.033 88 N HN 0.160 nan 8.380 nan 0.000 0.423 89 R N 0.594 121.061 120.500 -0.055 0.000 2.113 89 R HA -0.188 4.151 4.340 -0.001 0.000 0.244 89 R C 1.045 177.317 176.300 -0.046 0.000 1.142 89 R CA 2.344 58.411 56.100 -0.055 0.000 0.953 89 R CB -0.317 29.938 30.300 -0.077 0.000 0.860 89 R HN 0.363 nan 8.270 nan 0.000 0.438 90 D N -0.398 119.977 120.400 -0.042 0.000 2.219 90 D HA -0.099 4.541 4.640 -0.001 0.000 0.205 90 D C 1.999 178.279 176.300 -0.032 0.000 0.970 90 D CA 0.892 54.871 54.000 -0.034 0.000 0.851 90 D CB -0.087 40.697 40.800 -0.026 0.000 0.943 90 D HN 0.328 nan 8.370 nan 0.000 0.488 91 R N 0.463 120.945 120.500 -0.030 0.000 2.073 91 R HA -0.013 4.327 4.340 -0.001 0.000 0.229 91 R C 2.090 178.366 176.300 -0.040 0.000 1.120 91 R CA 0.747 56.831 56.100 -0.027 0.000 0.967 91 R CB -0.060 30.231 30.300 -0.015 0.000 0.862 91 R HN 0.268 nan 8.270 nan 0.000 0.436 92 E N 0.416 120.591 120.200 -0.042 0.000 2.110 92 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 92 E C 2.048 178.598 176.600 -0.084 0.000 0.988 92 E CA 1.060 57.424 56.400 -0.060 0.000 0.804 92 E CB 0.037 29.711 29.700 -0.044 0.000 0.745 92 E HN 0.257 nan 8.360 nan 0.000 0.458 93 R N 0.754 121.215 120.500 -0.065 0.000 2.120 93 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 93 R C 2.210 178.465 176.300 -0.074 0.000 1.123 93 R CA 1.049 57.110 56.100 -0.066 0.000 0.975 93 R CB -0.047 30.224 30.300 -0.048 0.000 0.866 93 R HN 0.055 nan 8.270 nan 0.000 0.446 94 K N 0.731 121.091 120.400 -0.067 0.000 2.062 94 K HA -0.082 4.238 4.320 -0.001 0.000 0.205 94 K C 2.151 178.693 176.600 -0.096 0.000 1.051 94 K CA 0.771 57.019 56.287 -0.065 0.000 0.941 94 K CB -0.229 32.243 32.500 -0.046 0.000 0.719 94 K HN 0.208 nan 8.250 nan 0.000 0.440 95 L N 1.483 122.631 121.223 -0.124 0.000 2.017 95 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 95 L C 2.344 179.048 176.870 -0.276 0.000 1.073 95 L CA 1.351 56.069 54.840 -0.203 0.000 0.745 95 L CB -0.258 41.662 42.059 -0.231 0.000 0.894 95 L HN 0.160 nan 8.230 nan 0.000 0.432 96 I N -0.265 120.161 120.570 -0.239 0.000 2.208 96 I HA -0.334 3.836 4.170 -0.001 0.000 0.245 96 I C 2.531 178.550 176.117 -0.162 0.000 1.097 96 I CA 1.181 62.346 61.300 -0.225 0.000 1.363 96 I CB -0.379 37.529 38.000 -0.154 0.000 1.051 96 I HN 0.226 nan 8.210 nan 0.000 0.413 97 K N 0.554 120.883 120.400 -0.119 0.000 2.148 97 K HA -0.146 4.173 4.320 -0.001 0.000 0.204 97 K C 2.108 178.659 176.600 -0.082 0.000 1.050 97 K CA 0.863 57.100 56.287 -0.084 0.000 0.942 97 K CB -0.229 32.234 32.500 -0.061 0.000 0.724 97 K HN 0.162 nan 8.250 nan 0.000 0.446 98 K N 1.443 121.781 120.400 -0.103 0.000 2.057 98 K HA 0.003 4.323 4.320 -0.001 0.000 0.206 98 K C 2.144 178.692 176.600 -0.086 0.000 1.050 98 K CA 0.839 57.077 56.287 -0.083 0.000 0.935 98 K CB -0.292 32.152 32.500 -0.092 0.000 0.715 98 K HN 0.109 nan 8.250 nan 0.000 0.439 99 I N 1.038 121.512 120.570 -0.160 0.000 2.179 99 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 99 I C 2.082 178.155 176.117 -0.074 0.000 1.088 99 I CA 1.377 62.591 61.300 -0.144 0.000 1.357 99 I CB -0.260 37.573 38.000 -0.279 0.000 1.051 99 I HN 0.230 nan 8.210 nan 0.000 0.409 100 E N 0.783 120.935 120.200 -0.080 0.000 2.118 100 E HA -0.289 4.061 4.350 -0.001 0.000 0.195 100 E C 2.153 178.736 176.600 -0.028 0.000 0.992 100 E CA 1.244 57.613 56.400 -0.051 0.000 0.804 100 E CB -0.128 29.541 29.700 -0.053 0.000 0.741 100 E HN 0.385 nan 8.360 nan 0.000 0.458 101 K N 0.450 120.836 120.400 -0.023 0.000 2.057 101 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 101 K C 2.035 178.649 176.600 0.024 0.000 1.050 101 K CA 1.558 57.844 56.287 -0.002 0.000 0.935 101 K CB 0.039 32.538 32.500 -0.002 0.000 0.715 101 K HN -0.001 nan 8.250 nan 0.000 0.439 102 T N 1.639 116.214 114.554 0.035 0.000 2.867 102 T HA -0.055 4.295 4.350 -0.001 0.000 0.268 102 T C 1.666 176.397 174.700 0.052 0.000 1.057 102 T CA 0.894 63.052 62.100 0.095 0.000 1.136 102 T CB -0.028 68.922 68.868 0.137 0.000 0.874 102 T HN 0.169 nan 8.240 nan 0.000 0.466 103 L N 0.465 121.684 121.223 -0.006 0.000 2.275 103 L HA -0.049 4.291 4.340 -0.001 0.000 0.215 103 L C 2.419 179.275 176.870 -0.024 0.000 1.119 103 L CA 1.165 55.979 54.840 -0.045 0.000 0.790 103 L CB -0.312 41.722 42.059 -0.043 0.000 0.919 103 L HN 0.272 nan 8.230 nan 0.000 0.443 104 K N -0.110 120.291 120.400 0.003 0.000 2.228 104 K HA -0.081 4.238 4.320 -0.001 0.000 0.202 104 K C 1.944 178.565 176.600 0.033 0.000 1.051 104 K CA 0.680 56.973 56.287 0.011 0.000 0.960 104 K CB 0.047 32.553 32.500 0.010 0.000 0.743 104 K HN 0.264 nan 8.250 nan 0.000 0.458 105 K N 0.836 121.276 120.400 0.066 0.000 2.097 105 K HA -0.063 4.257 4.320 -0.001 0.000 0.205 105 K C 2.066 178.747 176.600 0.135 0.000 1.050 105 K CA 0.930 57.287 56.287 0.117 0.000 0.938 105 K CB -0.078 32.537 32.500 0.192 0.000 0.718 105 K HN -0.090 nan 8.250 nan 0.000 0.442 106 V N 1.781 121.739 119.914 0.074 0.000 2.307 106 V HA -0.206 3.914 4.120 -0.001 0.000 0.245 106 V C 2.372 178.476 176.094 0.016 0.000 1.045 106 V CA 1.637 63.938 62.300 0.002 0.000 1.024 106 V CB -0.315 31.386 31.823 -0.204 0.000 0.651 106 V HN 0.336 nan 8.190 nan 0.000 0.449 107 E N -0.019 120.181 120.200 0.000 0.000 2.118 107 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 107 E C 1.668 178.280 176.600 0.019 0.000 0.992 107 E CA 1.323 57.725 56.400 0.004 0.000 0.804 107 E CB -0.164 29.534 29.700 -0.003 0.000 0.741 107 E HN 0.568 nan 8.360 nan 0.000 0.458 108 D N 0.499 120.918 120.400 0.030 0.000 2.349 108 D HA -0.047 4.593 4.640 -0.001 0.000 0.224 108 D C -0.212 176.112 176.300 0.040 0.000 1.029 108 D CA 0.266 54.285 54.000 0.031 0.000 0.879 108 D CB 0.122 40.941 40.800 0.031 0.000 0.906 108 D HN 0.242 nan 8.370 nan 0.000 0.528 109 E N 0.426 120.663 120.200 0.061 0.000 2.416 109 E HA -0.211 4.139 4.350 -0.001 0.000 0.249 109 E C -0.452 176.197 176.600 0.081 0.000 1.124 109 E CA 0.322 56.769 56.400 0.077 0.000 0.732 109 E CB -1.101 28.628 29.700 0.047 0.000 1.286 109 E HN 0.143 nan 8.360 nan 0.000 0.394 110 D N -0.280 120.192 120.400 0.120 0.000 2.740 110 D HA 0.166 4.806 4.640 -0.001 0.000 0.301 110 D C -1.021 175.395 176.300 0.194 0.000 1.408 110 D CA -0.314 53.744 54.000 0.097 0.000 0.808 110 D CB 0.210 41.040 40.800 0.051 0.000 1.128 110 D HN 0.172 nan 8.370 nan 0.000 0.465 111 F N -0.256 119.753 119.950 0.098 0.000 2.422 111 F HA 0.543 5.071 4.527 0.001 0.000 0.333 111 F C 1.407 177.304 175.800 0.162 0.000 1.095 111 F CA 0.611 58.664 58.000 0.089 0.000 1.038 111 F CB 1.632 40.647 39.000 0.025 0.000 1.156 111 F HN 0.079 nan 8.300 nan 0.000 0.483 112 G N 2.811 111.058 108.800 -0.922 0.000 2.179 112 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.220 112 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.220 112 G C -0.839 173.827 174.900 -0.390 0.000 0.990 112 G CA -0.058 44.583 45.100 -0.764 0.000 0.646 112 G HN 0.667 nan 8.290 nan 0.000 0.517 113 Y N -0.416 119.787 120.300 -0.162 0.000 2.562 113 Y HA 0.677 5.226 4.550 -0.001 0.000 0.343 113 Y C 1.043 176.883 175.900 -0.100 0.000 1.025 113 Y CA -1.348 56.706 58.100 -0.076 0.000 1.082 113 Y CB 1.075 39.523 38.460 -0.022 0.000 1.264 113 Y HN 0.386 nan 8.280 nan 0.000 0.478 114 C N 2.898 122.230 119.300 0.053 0.000 2.653 114 C HA 0.097 4.556 4.460 -0.001 0.000 0.421 114 C C 1.487 176.496 174.990 0.031 0.000 1.334 114 C CA -0.186 58.837 59.018 0.009 0.000 1.885 114 C CB -0.229 27.506 27.740 -0.009 0.000 2.645 114 C HN 0.894 nan 8.230 nan 0.000 0.601 115 E N 2.505 122.711 120.200 0.011 0.000 2.285 115 E HA -0.065 4.285 4.350 -0.001 0.000 0.194 115 E C 2.135 178.739 176.600 0.007 0.000 0.997 115 E CA 1.369 57.776 56.400 0.012 0.000 0.845 115 E CB -0.103 29.601 29.700 0.007 0.000 0.782 115 E HN 0.928 nan 8.360 nan 0.000 0.491 116 S N 0.692 116.394 115.700 0.003 0.000 2.341 116 S HA -0.043 4.427 4.470 -0.001 0.000 0.216 116 S C 1.616 176.217 174.600 0.001 0.000 1.034 116 S CA 0.562 58.763 58.200 0.000 0.000 0.964 116 S CB -0.601 62.597 63.200 -0.003 0.000 0.882 116 S HN 0.395 nan 8.310 nan 0.000 0.469 117 C N 1.240 120.542 119.300 0.002 0.000 2.454 117 C HA 0.920 5.379 4.460 -0.001 0.000 0.336 117 C C 1.883 176.884 174.990 0.018 0.000 1.189 117 C CA -0.402 58.618 59.018 0.004 0.000 1.877 117 C CB 0.548 28.286 27.740 -0.003 0.000 2.348 117 C HN 0.468 nan 8.230 nan 0.000 0.508 118 G N 1.347 110.161 108.800 0.023 0.000 2.625 118 G HA2 0.110 4.070 3.960 -0.001 0.000 0.214 118 G HA3 0.110 4.070 3.960 -0.001 0.000 0.214 118 G C 0.628 175.605 174.900 0.128 0.000 1.132 118 G CA 0.387 45.519 45.100 0.054 0.000 0.782 118 G HN 0.858 nan 8.290 nan 0.000 0.538 119 V N 1.547 121.495 119.914 0.056 0.000 2.975 119 V HA -0.031 4.089 4.120 -0.001 0.000 0.300 119 V C 0.687 176.753 176.094 -0.047 0.000 1.186 119 V CA 0.253 62.555 62.300 0.002 0.000 1.311 119 V CB 0.550 32.345 31.823 -0.046 0.000 0.917 119 V HN 0.671 nan 8.190 nan 0.000 0.512 120 E N 4.794 124.830 120.200 -0.273 0.000 2.331 120 E HA 0.477 4.826 4.350 -0.001 0.000 0.272 120 E C -0.730 175.617 176.600 -0.423 0.000 1.036 120 E CA -0.562 55.428 56.400 -0.683 0.000 0.864 120 E CB 1.028 29.826 29.700 -1.503 0.000 1.035 120 E HN 0.501 nan 8.360 nan 0.000 0.408 121 I N 2.062 122.442 120.570 -0.316 0.000 2.472 121 I HA 0.188 4.358 4.170 -0.001 0.000 0.290 121 I C 1.092 177.135 176.117 -0.123 0.000 1.016 121 I CA -0.490 60.695 61.300 -0.192 0.000 1.348 121 I CB 1.152 39.033 38.000 -0.198 0.000 1.417 121 I HN 0.692 nan 8.210 nan 0.000 0.521 122 G N 4.896 113.648 108.800 -0.080 0.000 2.474 122 G HA2 0.075 4.035 3.960 -0.001 0.000 0.233 122 G HA3 0.075 4.035 3.960 -0.001 0.000 0.233 122 G C 0.930 175.869 174.900 0.064 0.000 1.278 122 G CA -0.229 44.871 45.100 -0.001 0.000 0.861 122 G HN 0.695 nan 8.290 nan 0.000 0.567 123 I N 1.148 121.818 120.570 0.167 0.000 2.202 123 I HA -0.132 4.038 4.170 -0.001 0.000 0.242 123 I C 2.783 179.064 176.117 0.273 0.000 1.091 123 I CA 0.772 62.229 61.300 0.262 0.000 1.368 123 I CB -0.155 38.009 38.000 0.275 0.000 1.058 123 I HN 0.364 nan 8.210 nan 0.000 0.410 124 R N 0.479 121.086 120.500 0.178 0.000 2.148 124 R HA -0.112 4.228 4.340 -0.001 0.000 0.227 124 R C 2.209 178.577 176.300 0.114 0.000 1.103 124 R CA 0.945 57.135 56.100 0.149 0.000 0.983 124 R CB -0.732 29.626 30.300 0.097 0.000 0.874 124 R HN 0.383 nan 8.270 nan 0.000 0.451 125 R N 0.453 120.997 120.500 0.073 0.000 2.090 125 R HA 0.049 4.389 4.340 -0.001 0.000 0.228 125 R C 2.176 178.496 176.300 0.033 0.000 1.110 125 R CA 0.760 56.880 56.100 0.034 0.000 0.973 125 R CB -0.118 30.180 30.300 -0.004 0.000 0.869 125 R HN 0.118 nan 8.270 nan 0.000 0.440 126 L N 0.534 121.765 121.223 0.014 0.000 2.291 126 L HA -0.084 4.255 4.340 -0.001 0.000 0.214 126 L C 1.850 178.834 176.870 0.190 0.000 1.120 126 L CA 1.119 55.931 54.840 -0.047 0.000 0.799 126 L CB -0.200 41.584 42.059 -0.459 0.000 0.925 126 L HN 0.289 nan 8.230 nan 0.000 0.446 127 E N 0.078 120.470 120.200 0.321 0.000 2.208 127 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 127 E C 2.204 178.875 176.600 0.118 0.000 0.988 127 E CA 0.910 57.507 56.400 0.328 0.000 0.828 127 E CB 0.035 29.912 29.700 0.295 0.000 0.763 127 E HN 0.504 nan 8.360 nan 0.000 0.478 128 A N 1.460 124.326 122.820 0.077 0.000 1.855 128 A HA -0.000 4.319 4.320 -0.001 0.000 0.213 128 A C 1.626 179.202 177.584 -0.012 0.000 1.195 128 A CA 0.757 52.801 52.037 0.011 0.000 0.610 128 A CB 0.156 19.167 19.000 0.019 0.000 0.837 128 A HN -0.024 nan 8.150 nan 0.000 0.444 129 R N -0.108 120.416 120.500 0.041 0.000 2.513 129 R HA 0.304 4.643 4.340 -0.001 0.000 0.283 129 R C -2.482 173.905 176.300 0.144 0.000 1.535 129 R CA -2.110 54.046 56.100 0.093 0.000 1.315 129 R CB 1.077 31.434 30.300 0.095 0.000 1.163 129 R HN 0.182 nan 8.270 nan 0.000 0.573 130 P HA -0.086 nan 4.420 nan 0.000 0.228 130 P C 0.266 177.756 177.300 0.316 0.000 1.151 130 P CA 0.990 64.266 63.100 0.293 0.000 0.770 130 P CB 0.470 32.413 31.700 0.405 0.000 0.786 131 T N -0.533 114.198 114.554 0.296 0.000 3.107 131 T HA 0.286 4.635 4.350 -0.001 0.000 0.249 131 T C 0.922 175.685 174.700 0.105 0.000 1.096 131 T CA -0.098 62.124 62.100 0.204 0.000 1.012 131 T CB -0.392 68.586 68.868 0.184 0.000 0.977 131 T HN 0.114 nan 8.240 nan 0.000 0.527 132 A N 1.453 124.311 122.820 0.063 0.000 2.567 132 A HA 0.115 4.435 4.320 -0.001 0.000 0.240 132 A C 0.887 178.451 177.584 -0.033 0.000 1.053 132 A CA 0.071 52.108 52.037 0.001 0.000 0.755 132 A CB 0.144 19.123 19.000 -0.036 0.000 0.978 132 A HN 0.259 nan 8.150 nan 0.000 0.507 133 D N 1.275 121.665 120.400 -0.016 0.000 2.380 133 D HA 0.204 4.843 4.640 -0.001 0.000 0.212 133 D C 0.337 176.623 176.300 -0.024 0.000 1.021 133 D CA 0.750 54.740 54.000 -0.017 0.000 0.884 133 D CB 0.198 40.998 40.800 0.001 0.000 1.001 133 D HN 0.527 nan 8.370 nan 0.000 0.506 134 L N 0.684 121.892 121.223 -0.025 0.000 2.301 134 L HA 0.434 4.773 4.340 -0.001 0.000 0.264 134 L C 0.361 177.209 176.870 -0.037 0.000 1.016 134 L CA -1.217 53.608 54.840 -0.024 0.000 0.821 134 L CB 2.314 44.364 42.059 -0.014 0.000 1.346 134 L HN 0.025 nan 8.230 nan 0.000 0.429 135 C N -0.914 118.363 119.300 -0.037 0.000 2.422 135 C HA 0.388 4.848 4.460 -0.001 0.000 0.364 135 C C 1.775 176.746 174.990 -0.032 0.000 1.251 135 C CA -0.625 58.365 59.018 -0.047 0.000 2.441 135 C CB 0.565 28.274 27.740 -0.052 0.000 2.393 135 C HN 0.833 nan 8.230 nan 0.000 0.606 136 I N 1.531 122.081 120.570 -0.032 0.000 2.264 136 I HA -0.132 4.038 4.170 -0.001 0.000 0.248 136 I C 1.853 177.959 176.117 -0.018 0.000 1.111 136 I CA 1.871 63.158 61.300 -0.022 0.000 1.382 136 I CB -0.612 37.376 38.000 -0.020 0.000 1.060 136 I HN 0.804 nan 8.210 nan 0.000 0.418 137 D N -0.757 119.630 120.400 -0.021 0.000 2.097 137 D HA -0.177 4.462 4.640 -0.001 0.000 0.195 137 D C 2.358 178.650 176.300 -0.014 0.000 0.989 137 D CA 1.585 55.575 54.000 -0.017 0.000 0.827 137 D CB -0.396 40.392 40.800 -0.020 0.000 0.966 137 D HN 0.353 nan 8.370 nan 0.000 0.456 138 C N 0.557 119.848 119.300 -0.015 0.000 2.440 138 C HA -0.050 4.409 4.460 -0.001 0.000 0.278 138 C C 2.410 177.395 174.990 -0.009 0.000 1.295 138 C CA 0.250 59.261 59.018 -0.011 0.000 1.738 138 C CB -0.643 27.090 27.740 -0.012 0.000 1.987 138 C HN 0.344 nan 8.230 nan 0.000 0.492 139 K N 0.656 121.050 120.400 -0.010 0.000 2.026 139 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 139 K C 1.883 178.480 176.600 -0.005 0.000 1.048 139 K CA 1.956 58.239 56.287 -0.007 0.000 0.929 139 K CB -0.293 32.203 32.500 -0.007 0.000 0.713 139 K HN 0.411 nan 8.250 nan 0.000 0.439 140 T N 1.655 116.205 114.554 -0.006 0.000 2.777 140 T HA -0.123 4.227 4.350 -0.001 0.000 0.266 140 T C 1.707 176.405 174.700 -0.004 0.000 1.040 140 T CA 1.097 63.194 62.100 -0.005 0.000 1.141 140 T CB -0.170 68.694 68.868 -0.006 0.000 0.868 140 T HN 0.117 nan 8.240 nan 0.000 0.444 141 L N 1.214 122.434 121.223 -0.005 0.000 2.042 141 L HA -0.008 4.331 4.340 -0.001 0.000 0.210 141 L C 2.637 179.505 176.870 -0.003 0.000 1.076 141 L CA 1.683 56.521 54.840 -0.005 0.000 0.749 141 L CB -0.844 41.212 42.059 -0.006 0.000 0.893 141 L HN 0.242 nan 8.230 nan 0.000 0.432 142 A N -0.728 122.090 122.820 -0.003 0.000 1.902 142 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 142 A C 2.115 179.699 177.584 -0.001 0.000 1.181 142 A CA 1.862 53.898 52.037 -0.002 0.000 0.623 142 A CB -0.607 18.392 19.000 -0.002 0.000 0.818 142 A HN 0.586 nan 8.150 nan 0.000 0.443 143 E N -0.232 119.967 120.200 -0.001 0.000 2.110 143 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 143 E C 1.802 178.402 176.600 0.000 0.000 0.988 143 E CA 1.146 57.546 56.400 0.000 0.000 0.804 143 E CB -0.227 29.474 29.700 0.001 0.000 0.745 143 E HN 0.531 nan 8.360 nan 0.000 0.458 144 I N 1.285 121.854 120.570 -0.001 0.000 2.202 144 I HA -0.195 3.974 4.170 -0.001 0.000 0.242 144 I C 2.232 178.349 176.117 -0.001 0.000 1.091 144 I CA 1.385 62.685 61.300 -0.001 0.000 1.368 144 I CB -1.064 36.935 38.000 -0.002 0.000 1.058 144 I HN 0.078 nan 8.210 nan 0.000 0.410 145 R N 0.614 121.113 120.500 -0.001 0.000 2.091 145 R HA -0.175 4.165 4.340 -0.001 0.000 0.238 145 R C 2.082 178.382 176.300 -0.000 0.000 1.136 145 R CA 1.121 57.220 56.100 -0.001 0.000 0.959 145 R CB -0.373 29.926 30.300 -0.001 0.000 0.856 145 R HN 0.429 nan 8.270 nan 0.000 0.437 146 E N 1.726 121.926 120.200 0.000 0.000 2.021 146 E HA -0.245 4.105 4.350 -0.001 0.000 0.200 146 E C 1.906 178.507 176.600 0.001 0.000 1.015 146 E CA 1.887 58.288 56.400 0.001 0.000 0.824 146 E CB -0.264 29.437 29.700 0.001 0.000 0.762 146 E HN 0.522 nan 8.360 nan 0.000 0.454 147 K N 0.808 121.208 120.400 0.001 0.000 2.211 147 K HA -0.204 4.116 4.320 -0.001 0.000 0.204 147 K C 2.055 178.655 176.600 0.001 0.000 1.047 147 K CA 1.515 57.803 56.287 0.001 0.000 0.935 147 K CB -0.297 32.204 32.500 0.001 0.000 0.728 147 K HN 0.218 nan 8.250 nan 0.000 0.452 148 Q N 0.478 120.279 119.800 0.000 0.000 2.165 148 Q HA 0.139 4.478 4.340 -0.001 0.000 0.197 148 Q C 2.188 178.188 176.000 0.000 0.000 0.952 148 Q CA 0.745 56.548 55.803 0.000 0.000 0.848 148 Q CB -0.062 28.676 28.738 -0.000 0.000 0.931 148 Q HN 0.243 nan 8.270 nan 0.000 0.470 149 M N 0.403 120.003 119.600 0.000 0.000 2.394 149 M HA -0.038 4.441 4.480 -0.001 0.000 0.264 149 M C 1.901 178.201 176.300 0.001 0.000 1.073 149 M CA 0.949 56.249 55.300 0.000 0.000 1.111 149 M CB -0.071 32.529 32.600 0.000 0.000 1.401 149 M HN 0.300 nan 8.290 nan 0.000 0.448 150 A N 0.326 123.146 122.820 0.001 0.000 1.908 150 A HA 0.317 4.636 4.320 -0.001 0.000 0.217 150 A C 1.495 179.079 177.584 0.001 0.000 1.378 150 A CA 0.831 52.869 52.037 0.001 0.000 0.613 150 A CB -1.322 17.679 19.000 0.002 0.000 1.053 150 A HN 0.412 nan 8.150 nan 0.000 0.484 151 G N 0.000 108.801 108.800 0.001 0.000 5.446 151 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 151 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 151 G CA 0.000 45.101 45.100 0.001 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925