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 3h02_1_F DATA FIRST_RESID 5 DATA SEQUENCE DETXLYAPVE WHDCSEGYTD IRYEKSTDGI AKITINRPQV RNAFRPLTVK DATA SEQUENCE EXIQALADAR YDDNVGVIIL TGEGDKAFCA GGDXXXXXXX XXXXXXXXXX DATA SEQUENCE HLNVLDFQRQ IRTCPKPVVA XVAGYSIGGG HVLHXXCDLT IAAENAIFGQ DATA SEQUENCE TGPKVGSFDG GWGASYXARI VGQKKAREIW FLCRQYDAQQ ALDXGLVNTV DATA SEQUENCE VPLADLEKET VRWCREXLQN SPXALRCLKA ALNADCDGQA GLQELAGNAT DATA SEQUENCE XLFYXT 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.273 176.300 -0.045 0.000 2.045 5 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 5 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 6 E N 0.551 120.741 120.200 -0.017 0.000 2.118 6 E HA -0.053 4.296 4.350 -0.000 0.000 0.195 6 E C 0.264 176.896 176.600 0.053 0.000 0.992 6 E CA 1.352 57.754 56.400 0.002 0.000 0.804 6 E CB -0.142 29.630 29.700 0.121 0.000 0.741 6 E HN 0.374 nan 8.360 nan 0.000 0.458 10 Y N 1.690 121.999 120.300 0.016 0.000 2.571 10 Y HA 0.539 5.089 4.550 -0.001 0.000 0.275 10 Y C 1.297 177.199 175.900 0.004 0.000 1.179 10 Y CA -0.354 57.757 58.100 0.019 0.000 1.242 10 Y CB -0.144 38.331 38.460 0.024 0.000 1.126 10 Y HN 0.100 nan 8.280 nan 0.000 0.524 11 A N 1.065 123.942 122.820 0.094 0.000 2.448 11 A HA 0.312 4.632 4.320 -0.000 0.000 0.239 11 A C -2.057 175.544 177.584 0.027 0.000 1.080 11 A CA -1.111 50.954 52.037 0.047 0.000 0.779 11 A CB -0.348 18.655 19.000 0.006 0.000 1.026 11 A HN 0.085 nan 8.150 nan 0.000 0.499 12 P HA 0.230 nan 4.420 nan 0.000 0.266 12 P C -0.833 176.417 177.300 -0.083 0.000 1.193 12 P CA -0.011 63.078 63.100 -0.018 0.000 0.770 12 P CB 0.363 32.051 31.700 -0.020 0.000 0.836 13 V N 2.799 122.633 119.914 -0.132 0.000 2.472 13 V HA 0.288 4.408 4.120 -0.000 0.000 0.290 13 V C 0.281 176.124 176.094 -0.419 0.000 1.037 13 V CA -0.325 61.774 62.300 -0.335 0.000 0.908 13 V CB 1.276 32.851 31.823 -0.415 0.000 0.985 13 V HN 0.478 nan 8.190 nan 0.000 0.454 14 E N 3.694 123.598 120.200 -0.492 0.000 2.182 14 E HA 0.333 4.683 4.350 -0.000 0.000 0.258 14 E C -1.572 174.767 176.600 -0.436 0.000 0.879 14 E CA -0.321 55.861 56.400 -0.365 0.000 0.754 14 E CB 1.453 31.040 29.700 -0.187 0.000 1.162 14 E HN 0.653 nan 8.360 nan 0.000 0.419 15 W N 2.585 123.814 121.300 -0.118 0.000 2.351 15 W HA 0.253 4.913 4.660 -0.000 0.000 0.311 15 W C 0.556 176.929 176.519 -0.242 0.000 1.168 15 W CA -0.593 56.694 57.345 -0.097 0.000 1.200 15 W CB 0.854 30.281 29.460 -0.055 0.000 1.221 15 W HN 0.366 nan 8.180 nan 0.000 0.519 16 H N 2.107 121.304 119.070 0.212 0.000 2.467 16 H HA 0.090 4.646 4.556 -0.000 0.000 0.326 16 H C -0.817 174.563 175.328 0.087 0.000 1.094 16 H CA -0.759 55.355 56.048 0.109 0.000 1.253 16 H CB 1.605 31.400 29.762 0.055 0.000 1.439 16 H HN 0.330 nan 8.280 nan 0.000 0.479 17 D N 1.805 122.290 120.400 0.142 0.000 2.351 17 D HA 0.081 4.721 4.640 -0.000 0.000 0.251 17 D C -0.240 176.115 176.300 0.091 0.000 1.137 17 D CA -0.107 53.949 54.000 0.093 0.000 0.879 17 D CB 0.547 41.392 40.800 0.075 0.000 1.181 17 D HN 0.416 nan 8.370 nan 0.000 0.448 18 C N 2.852 122.198 119.300 0.076 0.000 2.994 18 C HA 0.243 4.703 4.460 -0.000 0.000 0.250 18 C C 1.406 176.582 174.990 0.310 0.000 1.814 18 C CA -0.459 58.642 59.018 0.139 0.000 1.730 18 C CB -0.933 26.822 27.740 0.024 0.000 3.258 18 C HN 0.581 nan 8.230 nan 0.000 0.472 19 S N 0.478 116.326 115.700 0.247 0.000 2.593 19 S HA -0.011 4.459 4.470 -0.000 0.000 0.217 19 S C 0.663 175.397 174.600 0.224 0.000 0.966 19 S CA 0.111 58.511 58.200 0.334 0.000 0.914 19 S CB -0.116 63.206 63.200 0.203 0.000 0.776 19 S HN 0.798 nan 8.310 nan 0.000 0.523 20 E N 0.917 121.178 120.200 0.103 0.000 2.558 20 E HA 0.201 4.551 4.350 -0.000 0.000 0.255 20 E C 1.166 177.684 176.600 -0.137 0.000 0.968 20 E CA 0.770 57.171 56.400 0.001 0.000 0.939 20 E CB -0.037 29.660 29.700 -0.005 0.000 0.921 20 E HN 0.359 nan 8.360 nan 0.000 0.477 21 G N 3.441 112.167 108.800 -0.124 0.000 2.225 21 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 21 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 21 G C -0.469 174.298 174.900 -0.223 0.000 0.988 21 G CA 0.324 45.298 45.100 -0.210 0.000 0.625 21 G HN 0.526 nan 8.290 nan 0.000 0.527 22 Y N 0.669 120.970 120.300 0.001 0.000 2.310 22 Y HA 0.617 5.167 4.550 -0.000 0.000 0.326 22 Y C 1.724 177.615 175.900 -0.015 0.000 1.151 22 Y CA 0.396 58.488 58.100 -0.015 0.000 1.195 22 Y CB 1.877 40.330 38.460 -0.012 0.000 1.210 22 Y HN 0.015 nan 8.280 nan 0.000 0.483 23 T N -0.158 114.487 114.554 0.152 0.000 3.038 23 T HA -0.003 4.347 4.350 -0.000 0.000 0.244 23 T C 0.480 175.203 174.700 0.039 0.000 1.016 23 T CA 0.628 62.769 62.100 0.068 0.000 1.098 23 T CB 0.126 69.017 68.868 0.038 0.000 0.954 23 T HN 0.508 nan 8.240 nan 0.000 0.469 24 D N 0.999 121.413 120.400 0.024 0.000 2.379 24 D HA 0.285 4.924 4.640 -0.000 0.000 0.208 24 D C 0.553 176.821 176.300 -0.054 0.000 1.065 24 D CA 0.054 54.043 54.000 -0.018 0.000 0.848 24 D CB 0.552 41.335 40.800 -0.029 0.000 0.949 24 D HN 0.542 nan 8.370 nan 0.000 0.509 25 I N -3.106 117.422 120.570 -0.071 0.000 3.145 25 I HA 0.569 4.739 4.170 -0.000 0.000 0.313 25 I C -0.806 175.265 176.117 -0.076 0.000 1.122 25 I CA -1.201 60.021 61.300 -0.130 0.000 0.987 25 I CB 2.439 40.272 38.000 -0.279 0.000 1.236 25 I HN -0.461 nan 8.210 nan 0.000 0.453 26 R N 1.592 122.047 120.500 -0.075 0.000 2.732 26 R HA 0.560 4.900 4.340 -0.000 0.000 0.278 26 R C -1.874 174.436 176.300 0.017 0.000 0.976 26 R CA -0.865 55.227 56.100 -0.013 0.000 0.963 26 R CB 2.196 32.471 30.300 -0.042 0.000 1.150 26 R HN 0.676 nan 8.270 nan 0.000 0.478 27 Y N 1.098 121.351 120.300 -0.078 0.000 2.361 27 Y HA 0.321 4.870 4.550 -0.000 0.000 0.328 27 Y C -1.349 174.564 175.900 0.021 0.000 1.044 27 Y CA -0.742 57.320 58.100 -0.063 0.000 1.085 27 Y CB 1.634 40.059 38.460 -0.059 0.000 1.194 27 Y HN 0.625 nan 8.280 nan 0.000 0.438 28 E N 4.443 124.466 120.200 -0.294 0.000 2.367 28 E HA 0.581 4.931 4.350 -0.000 0.000 0.273 28 E C -1.542 174.999 176.600 -0.098 0.000 0.903 28 E CA -1.316 54.979 56.400 -0.174 0.000 0.764 28 E CB 2.862 32.496 29.700 -0.110 0.000 1.252 28 E HN 0.449 nan 8.360 nan 0.000 0.446 29 K N 0.762 121.239 120.400 0.127 0.000 2.422 29 K HA 0.422 4.742 4.320 -0.000 0.000 0.251 29 K C -0.975 175.814 176.600 0.315 0.000 0.933 29 K CA -0.757 55.651 56.287 0.203 0.000 0.798 29 K CB 2.144 34.655 32.500 0.019 0.000 1.238 29 K HN 0.576 nan 8.250 nan 0.000 0.428 30 S N -0.574 115.238 115.700 0.187 0.000 2.617 30 S HA 0.137 4.607 4.470 -0.000 0.000 0.283 30 S C 1.072 175.674 174.600 0.004 0.000 1.189 30 S CA -0.520 57.655 58.200 -0.043 0.000 1.036 30 S CB 1.271 64.229 63.200 -0.404 0.000 1.014 30 S HN 0.705 nan 8.310 nan 0.000 0.522 31 T N -2.237 112.315 114.554 -0.004 0.000 3.160 31 T HA 0.001 4.351 4.350 -0.000 0.000 0.257 31 T C 0.611 175.287 174.700 -0.040 0.000 1.147 31 T CA 0.667 62.743 62.100 -0.040 0.000 1.064 31 T CB -0.635 68.196 68.868 -0.061 0.000 0.949 31 T HN 0.769 nan 8.240 nan 0.000 0.526 32 D N 0.545 120.914 120.400 -0.053 0.000 2.342 32 D HA 0.278 4.917 4.640 -0.000 0.000 0.221 32 D C 1.423 177.709 176.300 -0.023 0.000 1.101 32 D CA 0.179 54.153 54.000 -0.044 0.000 0.837 32 D CB -0.474 40.290 40.800 -0.060 0.000 0.938 32 D HN 0.531 nan 8.370 nan 0.000 0.508 33 G N 0.305 109.102 108.800 -0.006 0.000 2.154 33 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.186 33 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.186 33 G C -0.118 174.819 174.900 0.063 0.000 1.000 33 G CA -0.170 44.945 45.100 0.025 0.000 0.664 33 G HN 0.373 nan 8.290 nan 0.000 0.513 34 I N 1.102 121.724 120.570 0.086 0.000 2.404 34 I HA 0.696 4.866 4.170 -0.000 0.000 0.293 34 I C 0.484 176.768 176.117 0.277 0.000 0.992 34 I CA -0.790 60.622 61.300 0.185 0.000 1.149 34 I CB 2.020 40.164 38.000 0.241 0.000 1.315 34 I HN 0.242 nan 8.210 nan 0.000 0.446 35 A N 6.155 129.120 122.820 0.241 0.000 2.330 35 A HA 0.678 4.997 4.320 -0.000 0.000 0.327 35 A C -0.633 177.067 177.584 0.194 0.000 1.155 35 A CA -0.633 51.524 52.037 0.201 0.000 0.803 35 A CB 1.208 20.336 19.000 0.215 0.000 1.208 35 A HN 0.738 nan 8.150 nan 0.000 0.477 36 K N 2.985 123.423 120.400 0.064 0.000 2.463 36 K HA 0.631 4.951 4.320 -0.000 0.000 0.255 36 K C -1.663 174.951 176.600 0.023 0.000 0.942 36 K CA -0.387 55.863 56.287 -0.061 0.000 0.814 36 K CB 0.990 33.187 32.500 -0.504 0.000 1.122 36 K HN 0.679 nan 8.250 nan 0.000 0.425 37 I N 3.799 124.411 120.570 0.071 0.000 2.330 37 I HA 0.201 4.371 4.170 -0.000 0.000 0.289 37 I C -0.500 175.585 176.117 -0.053 0.000 1.001 37 I CA -0.562 60.767 61.300 0.048 0.000 1.193 37 I CB 1.961 39.980 38.000 0.033 0.000 1.345 37 I HN 0.540 nan 8.210 nan 0.000 0.461 38 T N 7.068 121.564 114.554 -0.096 0.000 2.770 38 T HA 0.506 4.856 4.350 -0.000 0.000 0.283 38 T C 0.141 174.761 174.700 -0.134 0.000 0.988 38 T CA -0.408 61.619 62.100 -0.121 0.000 0.957 38 T CB 1.092 69.883 68.868 -0.128 0.000 0.930 38 T HN 0.268 nan 8.240 nan 0.000 0.443 39 I N 3.837 124.315 120.570 -0.154 0.000 2.517 39 I HA 0.121 4.290 4.170 -0.000 0.000 0.285 39 I C 0.717 176.775 176.117 -0.100 0.000 1.106 39 I CA -0.159 61.057 61.300 -0.140 0.000 1.402 39 I CB 0.354 38.262 38.000 -0.153 0.000 1.399 39 I HN 0.492 nan 8.210 nan 0.000 0.535 40 N N 7.238 125.891 118.700 -0.077 0.000 3.114 40 N HA 0.244 4.983 4.740 -0.000 0.000 0.289 40 N C -0.580 174.908 175.510 -0.037 0.000 1.519 40 N CA -0.332 52.686 53.050 -0.053 0.000 1.026 40 N CB 0.173 38.635 38.487 -0.042 0.000 1.306 40 N HN 0.451 nan 8.380 nan 0.000 0.495 41 R N 1.098 121.576 120.500 -0.037 0.000 2.701 41 R HA 0.229 4.569 4.340 -0.000 0.000 0.281 41 R C -1.868 174.416 176.300 -0.026 0.000 1.367 41 R CA -1.091 54.992 56.100 -0.028 0.000 1.510 41 R CB 1.179 31.462 30.300 -0.028 0.000 1.306 41 R HN 0.241 nan 8.270 nan 0.000 0.682 42 P HA -0.195 nan 4.420 nan 0.000 0.221 42 P C 0.707 178.000 177.300 -0.011 0.000 1.145 42 P CA 1.185 64.278 63.100 -0.012 0.000 0.795 42 P CB 0.382 32.076 31.700 -0.009 0.000 0.775 43 Q N -0.045 119.746 119.800 -0.015 0.000 2.364 43 Q HA -0.018 4.322 4.340 -0.000 0.000 0.207 43 Q C 1.257 177.242 176.000 -0.024 0.000 0.970 43 Q CA 1.120 56.913 55.803 -0.016 0.000 0.888 43 Q CB -0.131 28.598 28.738 -0.016 0.000 0.951 43 Q HN 0.275 nan 8.270 nan 0.000 0.469 44 V N -3.302 116.594 119.914 -0.031 0.000 2.838 44 V HA 0.352 4.472 4.120 -0.000 0.000 0.363 44 V C -0.176 175.888 176.094 -0.050 0.000 1.324 44 V CA -0.746 61.527 62.300 -0.045 0.000 1.220 44 V CB -0.170 31.623 31.823 -0.051 0.000 1.328 44 V HN 0.224 nan 8.190 nan 0.000 0.595 45 R N 1.775 122.256 120.500 -0.031 0.000 3.502 45 R HA -0.217 4.123 4.340 -0.000 0.000 0.266 45 R C 0.433 176.726 176.300 -0.011 0.000 1.077 45 R CA 0.765 56.858 56.100 -0.010 0.000 0.718 45 R CB -1.901 28.380 30.300 -0.032 0.000 1.120 45 R HN 0.799 nan 8.270 nan 0.000 0.457 46 N N -2.827 115.858 118.700 -0.025 0.000 2.725 46 N HA -0.206 4.533 4.740 -0.000 0.000 0.249 46 N C 0.030 175.519 175.510 -0.036 0.000 1.103 46 N CA 1.429 54.457 53.050 -0.037 0.000 0.707 46 N CB -0.954 37.502 38.487 -0.052 0.000 1.043 46 N HN 0.638 nan 8.380 nan 0.000 0.553 47 A N 0.207 122.987 122.820 -0.066 0.000 2.407 47 A HA 0.479 4.799 4.320 -0.000 0.000 0.248 47 A C 0.481 178.006 177.584 -0.097 0.000 1.082 47 A CA -0.322 51.626 52.037 -0.148 0.000 0.785 47 A CB 0.067 18.954 19.000 -0.188 0.000 1.020 47 A HN 0.313 nan 8.150 nan 0.000 0.489 48 F N 0.573 120.501 119.950 -0.036 0.000 2.397 48 F HA 0.783 5.310 4.527 -0.000 0.000 0.331 48 F C 0.431 176.211 175.800 -0.033 0.000 1.090 48 F CA -1.179 56.789 58.000 -0.054 0.000 1.065 48 F CB 1.030 39.989 39.000 -0.068 0.000 1.184 48 F HN 0.770 nan 8.300 nan 0.000 0.499 49 R N 1.583 122.197 120.500 0.190 0.000 2.939 49 R HA 0.614 4.953 4.340 -0.000 0.000 0.254 49 R C -2.623 173.762 176.300 0.142 0.000 1.123 49 R CA -1.927 54.246 56.100 0.123 0.000 1.020 49 R CB 0.431 30.753 30.300 0.036 0.000 1.206 49 R HN 0.260 nan 8.270 nan 0.000 0.491 50 P HA -0.202 nan 4.420 nan 0.000 0.216 50 P C 1.410 178.686 177.300 -0.040 0.000 1.153 50 P CA 0.922 64.032 63.100 0.017 0.000 0.858 50 P CB 0.069 31.751 31.700 -0.031 0.000 0.789 51 L N -0.653 120.552 121.223 -0.030 0.000 2.042 51 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 51 L C 1.943 178.779 176.870 -0.055 0.000 1.076 51 L CA 2.268 57.083 54.840 -0.040 0.000 0.749 51 L CB -1.722 40.324 42.059 -0.021 0.000 0.893 51 L HN -0.029 nan 8.230 nan 0.000 0.432 52 T N -1.216 113.313 114.554 -0.041 0.000 2.720 52 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 52 T C 1.970 176.543 174.700 -0.212 0.000 1.037 52 T CA 1.701 63.749 62.100 -0.087 0.000 1.144 52 T CB -0.621 68.243 68.868 -0.005 0.000 0.864 52 T HN 0.236 nan 8.240 nan 0.000 0.444 53 V N 1.554 121.344 119.914 -0.207 0.000 2.358 53 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 53 V C 2.544 178.455 176.094 -0.304 0.000 1.047 53 V CA 1.684 63.770 62.300 -0.356 0.000 1.035 53 V CB -0.571 31.106 31.823 -0.244 0.000 0.658 53 V HN 0.449 nan 8.190 nan 0.000 0.452 54 K N 0.274 120.570 120.400 -0.175 0.000 2.063 54 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 54 K C 1.098 177.632 176.600 -0.109 0.000 1.048 54 K CA 1.158 57.374 56.287 -0.117 0.000 0.928 54 K CB -0.020 32.433 32.500 -0.080 0.000 0.713 54 K HN 0.605 nan 8.250 nan 0.000 0.442 58 Q N 2.179 121.953 119.800 -0.044 0.000 2.079 58 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 58 Q C 2.137 178.106 176.000 -0.053 0.000 0.974 58 Q CA 2.298 58.108 55.803 0.013 0.000 0.840 58 Q CB 0.089 28.893 28.738 0.110 0.000 0.898 58 Q HN 0.568 nan 8.270 nan 0.000 0.430 59 A N 0.599 123.261 122.820 -0.264 0.000 1.930 59 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 59 A C 1.954 179.305 177.584 -0.389 0.000 1.175 59 A CA 1.157 52.793 52.037 -0.669 0.000 0.627 59 A CB -0.651 17.662 19.000 -1.146 0.000 0.815 59 A HN 0.477 nan 8.150 nan 0.000 0.443 60 L N -0.267 120.882 121.223 -0.123 0.000 2.093 60 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 60 L C 2.641 179.558 176.870 0.078 0.000 1.085 60 L CA 1.990 56.858 54.840 0.046 0.000 0.755 60 L CB -0.755 41.409 42.059 0.175 0.000 0.904 60 L HN 0.342 nan 8.230 nan 0.000 0.435 61 A N -0.929 121.946 122.820 0.092 0.000 1.877 61 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 61 A C 2.191 179.924 177.584 0.248 0.000 1.186 61 A CA 1.790 53.938 52.037 0.184 0.000 0.620 61 A CB -0.968 18.133 19.000 0.167 0.000 0.822 61 A HN 0.614 nan 8.150 nan 0.000 0.443 62 D N 0.255 120.750 120.400 0.159 0.000 2.104 62 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 62 D C 2.116 178.579 176.300 0.271 0.000 0.994 62 D CA 1.697 55.828 54.000 0.219 0.000 0.830 62 D CB -0.148 40.781 40.800 0.216 0.000 0.959 62 D HN 0.322 nan 8.370 nan 0.000 0.452 63 A N 1.431 124.409 122.820 0.263 0.000 1.908 63 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 63 A C 2.381 180.049 177.584 0.141 0.000 1.181 63 A CA 1.815 54.007 52.037 0.257 0.000 0.627 63 A CB -0.743 18.417 19.000 0.266 0.000 0.818 63 A HN 0.318 nan 8.150 nan 0.000 0.445 64 R N -1.957 118.595 120.500 0.087 0.000 2.096 64 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 64 R C 1.486 177.691 176.300 -0.159 0.000 1.127 64 R CA 1.871 57.934 56.100 -0.062 0.000 0.968 64 R CB -0.357 29.863 30.300 -0.133 0.000 0.861 64 R HN 0.570 nan 8.270 nan 0.000 0.440 65 Y N 0.273 120.611 120.300 0.062 0.000 2.511 65 Y HA 0.062 4.611 4.550 -0.000 0.000 0.279 65 Y C 0.204 176.139 175.900 0.057 0.000 1.157 65 Y CA 0.108 58.240 58.100 0.053 0.000 1.300 65 Y CB 0.187 38.675 38.460 0.048 0.000 1.052 65 Y HN 0.028 nan 8.280 nan 0.000 0.529 66 D N 1.025 121.530 120.400 0.175 0.000 2.393 66 D HA -0.020 4.620 4.640 -0.000 0.000 0.232 66 D C 0.427 176.775 176.300 0.080 0.000 1.192 66 D CA -0.114 53.965 54.000 0.132 0.000 0.882 66 D CB 0.580 41.465 40.800 0.142 0.000 1.038 66 D HN 0.389 nan 8.370 nan 0.000 0.499 67 D N 2.204 122.644 120.400 0.066 0.000 2.392 67 D HA -0.138 4.502 4.640 -0.000 0.000 0.228 67 D C 0.507 176.826 176.300 0.031 0.000 1.003 67 D CA 0.691 54.715 54.000 0.039 0.000 0.917 67 D CB -0.357 40.464 40.800 0.034 0.000 0.890 67 D HN 0.335 nan 8.370 nan 0.000 0.532 68 N N -0.794 117.927 118.700 0.036 0.000 2.373 68 N HA 0.085 4.825 4.740 -0.000 0.000 0.181 68 N C -0.526 175.003 175.510 0.033 0.000 1.082 68 N CA -0.044 53.021 53.050 0.025 0.000 0.885 68 N CB 0.870 39.367 38.487 0.016 0.000 0.977 68 N HN -0.006 nan 8.380 nan 0.000 0.462 69 V N 0.426 120.370 119.914 0.049 0.000 2.432 69 V HA 0.370 4.490 4.120 -0.000 0.000 0.275 69 V C 1.073 177.197 176.094 0.050 0.000 1.043 69 V CA -0.145 62.193 62.300 0.063 0.000 0.925 69 V CB 1.305 33.185 31.823 0.095 0.000 0.985 69 V HN 0.279 nan 8.190 nan 0.000 0.466 70 G N 3.899 112.728 108.800 0.049 0.000 2.848 70 G HA2 0.363 4.323 3.960 -0.000 0.000 0.213 70 G HA3 0.363 4.323 3.960 -0.000 0.000 0.213 70 G C 0.011 174.940 174.900 0.048 0.000 1.101 70 G CA 0.203 45.325 45.100 0.038 0.000 0.778 70 G HN 0.516 nan 8.290 nan 0.000 0.536 71 V N 0.807 120.764 119.914 0.072 0.000 2.969 71 V HA 0.491 4.611 4.120 -0.000 0.000 0.304 71 V C -1.422 174.742 176.094 0.117 0.000 1.192 71 V CA -0.749 61.603 62.300 0.086 0.000 0.962 71 V CB 2.196 34.077 31.823 0.096 0.000 1.045 71 V HN 0.077 nan 8.190 nan 0.000 0.428 72 I N 4.369 125.006 120.570 0.112 0.000 2.474 72 I HA 0.536 4.706 4.170 -0.000 0.000 0.294 72 I C -0.361 175.835 176.117 0.131 0.000 1.005 72 I CA -0.186 61.195 61.300 0.134 0.000 1.113 72 I CB 1.788 39.861 38.000 0.122 0.000 1.289 72 I HN 0.393 nan 8.210 nan 0.000 0.436 73 I N 6.096 126.752 120.570 0.143 0.000 2.377 73 I HA 0.370 4.539 4.170 -0.000 0.000 0.293 73 I C -0.929 175.259 176.117 0.119 0.000 0.987 73 I CA -0.825 60.552 61.300 0.129 0.000 1.185 73 I CB 1.704 39.777 38.000 0.122 0.000 1.341 73 I HN 0.319 nan 8.210 nan 0.000 0.455 74 L N 6.793 128.111 121.223 0.160 0.000 2.322 74 L HA 0.692 5.032 4.340 -0.000 0.000 0.281 74 L C -0.335 176.686 176.870 0.251 0.000 1.014 74 L CA 0.470 55.417 54.840 0.178 0.000 0.815 74 L CB 1.692 43.898 42.059 0.244 0.000 1.247 74 L HN 0.660 nan 8.230 nan 0.000 0.421 75 T N 2.344 116.944 114.554 0.077 0.000 2.731 75 T HA 0.789 5.138 4.350 -0.000 0.000 0.300 75 T C -0.847 173.772 174.700 -0.135 0.000 1.283 75 T CA -0.115 62.043 62.100 0.097 0.000 1.005 75 T CB 1.316 70.241 68.868 0.095 0.000 1.420 75 T HN 0.858 nan 8.240 nan 0.000 0.503 76 G N 0.839 109.597 108.800 -0.069 0.000 2.432 76 G HA2 0.563 4.523 3.960 -0.000 0.000 0.331 76 G HA3 0.563 4.523 3.960 -0.000 0.000 0.331 76 G C -0.887 173.984 174.900 -0.049 0.000 1.170 76 G CA -0.445 44.587 45.100 -0.113 0.000 0.943 76 G HN 0.706 nan 8.290 nan 0.000 0.483 77 E N 0.398 120.563 120.200 -0.057 0.000 2.414 77 E HA 0.452 4.802 4.350 -0.000 0.000 0.263 77 E C 1.017 177.606 176.600 -0.018 0.000 1.000 77 E CA 1.525 57.900 56.400 -0.041 0.000 0.914 77 E CB 0.277 29.952 29.700 -0.041 0.000 0.948 77 E HN 1.513 nan 8.360 nan 0.000 0.444 78 G N 4.117 112.909 108.800 -0.014 0.000 2.725 78 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 78 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 78 G C -0.122 174.781 174.900 0.005 0.000 1.357 78 G CA -0.080 45.018 45.100 -0.002 0.000 0.866 78 G HN 0.620 nan 8.290 nan 0.000 0.548 79 D N -0.171 120.232 120.400 0.005 0.000 2.433 79 D HA 0.159 4.799 4.640 -0.000 0.000 0.211 79 D C 1.941 178.236 176.300 -0.007 0.000 1.114 79 D CA 0.337 54.336 54.000 -0.001 0.000 0.837 79 D CB 0.509 41.305 40.800 -0.007 0.000 0.984 79 D HN 0.501 nan 8.370 nan 0.000 0.505 80 K N 0.121 120.529 120.400 0.013 0.000 2.334 80 K HA 0.384 4.704 4.320 -0.000 0.000 0.195 80 K C 0.525 177.174 176.600 0.083 0.000 1.045 80 K CA 0.204 56.510 56.287 0.032 0.000 1.004 80 K CB 1.465 34.001 32.500 0.060 0.000 0.837 80 K HN -0.058 nan 8.250 nan 0.000 0.510 81 A N 0.414 123.287 122.820 0.087 0.000 2.513 81 A HA 0.351 4.670 4.320 -0.000 0.000 0.296 81 A C -0.508 177.160 177.584 0.139 0.000 1.052 81 A CA -0.744 51.379 52.037 0.143 0.000 0.714 81 A CB 0.499 19.592 19.000 0.154 0.000 1.279 81 A HN 0.135 nan 8.150 nan 0.000 0.397 82 F N 2.059 122.016 119.950 0.012 0.000 2.123 82 F HA 0.359 4.886 4.527 -0.000 0.000 0.289 82 F C 0.727 176.570 175.800 0.071 0.000 1.099 82 F CA 1.193 59.206 58.000 0.023 0.000 1.234 82 F CB 0.287 39.288 39.000 0.003 0.000 1.034 82 F HN 0.886 nan 8.300 nan 0.000 0.479 83 C N 0.892 120.317 119.300 0.208 0.000 3.073 83 C HA 0.607 5.067 4.460 -0.000 0.000 0.412 83 C C 0.647 175.755 174.990 0.196 0.000 1.040 83 C CA -0.485 58.592 59.018 0.098 0.000 1.254 83 C CB -0.057 27.698 27.740 0.025 0.000 1.642 83 C HN 0.650 nan 8.230 nan 0.000 0.530 84 A N 3.477 126.341 122.820 0.074 0.000 2.259 84 A HA 0.640 4.960 4.320 -0.000 0.000 0.208 84 A C 1.344 178.906 177.584 -0.037 0.000 1.201 84 A CA 1.391 53.439 52.037 0.019 0.000 0.824 84 A CB -0.678 18.276 19.000 -0.077 0.000 0.838 84 A HN 2.659 nan 8.150 nan 0.000 0.485 85 G N -2.197 106.555 108.800 -0.081 0.000 2.318 85 G HA2 0.412 4.372 3.960 -0.000 0.000 0.367 85 G HA3 0.412 4.372 3.960 -0.000 0.000 0.367 85 G C 0.063 174.465 174.900 -0.830 0.000 1.260 85 G CA -0.332 44.619 45.100 -0.249 0.000 1.055 85 G HN 1.177 nan 8.290 nan 0.000 0.484 86 G N -0.396 107.913 108.800 -0.819 0.000 2.400 86 G HA2 0.564 4.523 3.960 -0.000 0.000 0.301 86 G HA3 0.564 4.523 3.960 -0.000 0.000 0.301 86 G C -0.475 174.187 174.900 -0.397 0.000 1.154 86 G CA 0.235 44.767 45.100 -0.946 0.000 0.852 86 G HN 0.638 nan 8.290 nan 0.000 0.511 106 L N 5.184 126.397 121.223 -0.017 0.000 3.084 106 L HA 0.118 4.458 4.340 -0.000 0.000 0.238 106 L C 1.615 178.579 176.870 0.156 0.000 1.327 106 L CA -0.254 54.636 54.840 0.084 0.000 1.094 106 L CB -0.359 41.699 42.059 -0.002 0.000 1.477 106 L HN 0.479 nan 8.230 nan 0.000 0.514 107 N N -0.961 117.958 118.700 0.365 0.000 2.573 107 N HA -0.134 4.606 4.740 -0.000 0.000 0.187 107 N C 1.572 177.167 175.510 0.143 0.000 1.107 107 N CA 0.712 53.927 53.050 0.276 0.000 0.918 107 N CB -0.282 38.347 38.487 0.237 0.000 0.966 107 N HN 0.273 nan 8.380 nan 0.000 0.448 108 V N 0.768 120.751 119.914 0.114 0.000 2.594 108 V HA -0.071 4.049 4.120 -0.000 0.000 0.253 108 V C 2.079 178.256 176.094 0.138 0.000 1.069 108 V CA 0.967 63.296 62.300 0.050 0.000 1.082 108 V CB -0.394 31.403 31.823 -0.042 0.000 0.680 108 V HN 0.315 nan 8.190 nan 0.000 0.469 109 L N -0.225 121.082 121.223 0.140 0.000 2.083 109 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 109 L C 2.263 179.231 176.870 0.163 0.000 1.083 109 L CA 2.102 57.030 54.840 0.147 0.000 0.752 109 L CB -0.810 41.302 42.059 0.089 0.000 0.899 109 L HN 0.355 nan 8.230 nan 0.000 0.433 110 D N -0.126 120.363 120.400 0.148 0.000 2.097 110 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 110 D C 1.866 178.271 176.300 0.175 0.000 0.989 110 D CA 1.162 55.251 54.000 0.148 0.000 0.827 110 D CB -0.227 40.653 40.800 0.134 0.000 0.966 110 D HN 0.151 nan 8.370 nan 0.000 0.456 111 F N 1.485 121.436 119.950 0.002 0.000 2.134 111 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 111 F C 2.135 177.921 175.800 -0.023 0.000 1.097 111 F CA 1.370 59.346 58.000 -0.041 0.000 1.264 111 F CB -0.390 38.540 39.000 -0.118 0.000 1.001 111 F HN -0.064 nan 8.300 nan 0.000 0.479 112 Q N -0.162 119.619 119.800 -0.031 0.000 2.096 112 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 112 Q C 2.353 178.263 176.000 -0.151 0.000 0.982 112 Q CA 1.954 57.698 55.803 -0.097 0.000 0.850 112 Q CB -0.289 28.568 28.738 0.198 0.000 0.901 112 Q HN 0.427 nan 8.270 nan 0.000 0.422 113 R N 0.387 120.945 120.500 0.096 0.000 2.081 113 R HA -0.179 4.160 4.340 -0.000 0.000 0.235 113 R C 2.344 178.599 176.300 -0.075 0.000 1.131 113 R CA 1.483 57.647 56.100 0.106 0.000 0.960 113 R CB -0.231 30.209 30.300 0.233 0.000 0.856 113 R HN 0.351 nan 8.270 nan 0.000 0.436 114 Q N 0.955 120.705 119.800 -0.082 0.000 2.079 114 Q HA -0.138 4.201 4.340 -0.000 0.000 0.200 114 Q C 2.043 177.919 176.000 -0.207 0.000 0.974 114 Q CA 1.314 57.061 55.803 -0.093 0.000 0.840 114 Q CB 0.012 28.748 28.738 -0.004 0.000 0.898 114 Q HN 0.348 nan 8.270 nan 0.000 0.430 115 I N 0.229 120.570 120.570 -0.381 0.000 2.226 115 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 115 I C 2.600 178.520 176.117 -0.328 0.000 1.100 115 I CA 1.105 62.169 61.300 -0.394 0.000 1.374 115 I CB -0.221 37.459 38.000 -0.534 0.000 1.057 115 I HN 0.167 nan 8.210 nan 0.000 0.413 116 R N 1.272 121.523 120.500 -0.414 0.000 2.083 116 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 116 R C 2.157 178.290 176.300 -0.277 0.000 1.137 116 R CA 2.384 58.201 56.100 -0.471 0.000 0.951 116 R CB -0.923 28.944 30.300 -0.721 0.000 0.851 116 R HN 0.472 nan 8.270 nan 0.000 0.434 117 T N -2.886 111.555 114.554 -0.188 0.000 3.107 117 T HA 0.110 4.459 4.350 -0.000 0.000 0.249 117 T C 0.812 175.457 174.700 -0.092 0.000 1.096 117 T CA -0.019 62.018 62.100 -0.105 0.000 1.012 117 T CB -1.004 67.835 68.868 -0.048 0.000 0.977 117 T HN 0.252 nan 8.240 nan 0.000 0.527 118 C N 4.702 123.934 119.300 -0.113 0.000 2.648 118 C HA 0.324 4.784 4.460 -0.000 0.000 0.415 118 C C -0.722 174.221 174.990 -0.078 0.000 1.366 118 C CA -1.737 57.227 59.018 -0.090 0.000 1.756 118 C CB 0.585 28.271 27.740 -0.090 0.000 2.549 118 C HN 0.383 nan 8.230 nan 0.000 0.597 119 P HA 0.043 nan 4.420 nan 0.000 0.245 119 P C -0.332 176.943 177.300 -0.040 0.000 1.212 119 P CA 0.952 64.019 63.100 -0.056 0.000 0.774 119 P CB -0.069 31.594 31.700 -0.063 0.000 0.999 120 K N 0.508 120.887 120.400 -0.035 0.000 2.259 120 K HA 0.511 4.830 4.320 -0.000 0.000 0.249 120 K C -2.779 173.817 176.600 -0.007 0.000 0.942 120 K CA -2.809 53.471 56.287 -0.012 0.000 0.816 120 K CB 1.032 33.533 32.500 0.002 0.000 1.155 120 K HN -0.209 nan 8.250 nan 0.000 0.428 121 P HA 0.012 nan 4.420 nan 0.000 0.268 121 P C -0.987 176.332 177.300 0.031 0.000 1.205 121 P CA -0.240 62.873 63.100 0.021 0.000 0.771 121 P CB 0.553 32.280 31.700 0.045 0.000 0.858 122 V N 4.362 124.287 119.914 0.018 0.000 2.448 122 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 122 V C -0.000 176.123 176.094 0.049 0.000 1.025 122 V CA -0.608 61.709 62.300 0.028 0.000 0.859 122 V CB 2.098 33.909 31.823 -0.021 0.000 0.988 122 V HN 0.195 nan 8.190 nan 0.000 0.431 123 V N 4.034 123.995 119.914 0.079 0.000 2.448 123 V HA 0.787 4.907 4.120 -0.000 0.000 0.295 123 V C 0.570 176.723 176.094 0.098 0.000 1.025 123 V CA -0.398 61.949 62.300 0.078 0.000 0.859 123 V CB 1.495 33.369 31.823 0.086 0.000 0.988 123 V HN 1.019 nan 8.190 nan 0.000 0.431 127 A N 3.251 126.067 122.820 -0.007 0.000 2.318 127 A HA 0.986 5.305 4.320 -0.000 0.000 0.324 127 A C 0.836 178.371 177.584 -0.081 0.000 1.170 127 A CA 0.459 52.468 52.037 -0.046 0.000 0.810 127 A CB 1.304 20.301 19.000 -0.006 0.000 1.198 127 A HN 2.568 nan 8.150 nan 0.000 0.484 128 G N 0.975 109.666 108.800 -0.183 0.000 2.574 128 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.286 128 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.286 128 G C -0.117 174.566 174.900 -0.361 0.000 1.212 128 G CA 0.468 45.393 45.100 -0.293 0.000 0.979 128 G HN 1.081 nan 8.290 nan 0.000 0.557 129 Y N 0.973 121.212 120.300 -0.101 0.000 2.465 129 Y HA 0.457 5.006 4.550 -0.000 0.000 0.331 129 Y C 1.131 177.016 175.900 -0.026 0.000 1.102 129 Y CA 1.029 59.068 58.100 -0.100 0.000 1.358 129 Y CB 1.427 39.863 38.460 -0.041 0.000 1.213 129 Y HN 0.548 nan 8.280 nan 0.000 0.525 130 S N 5.687 121.423 115.700 0.059 0.000 2.395 130 S HA 0.554 5.024 4.470 -0.000 0.000 0.207 130 S C -1.169 173.616 174.600 0.308 0.000 1.454 130 S CA -0.565 57.766 58.200 0.219 0.000 1.211 130 S CB -0.532 62.636 63.200 -0.054 0.000 1.093 130 S HN 0.466 nan 8.310 nan 0.000 0.472 131 I N 2.768 123.513 120.570 0.292 0.000 2.785 131 I HA 0.603 4.773 4.170 -0.000 0.000 0.302 131 I C 1.330 177.571 176.117 0.207 0.000 1.069 131 I CA 0.026 61.451 61.300 0.209 0.000 1.045 131 I CB 0.941 39.005 38.000 0.105 0.000 1.236 131 I HN 0.775 nan 8.210 nan 0.000 0.429 132 G N 3.959 112.857 108.800 0.163 0.000 2.622 132 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.307 132 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.307 132 G C 0.979 176.048 174.900 0.282 0.000 1.226 132 G CA 0.611 45.814 45.100 0.173 0.000 0.997 132 G HN 1.049 nan 8.290 nan 0.000 0.551 133 G N 0.355 109.320 108.800 0.276 0.000 2.462 133 G HA2 0.190 4.150 3.960 -0.000 0.000 0.220 133 G HA3 0.190 4.150 3.960 -0.000 0.000 0.220 133 G C 1.788 177.008 174.900 0.534 0.000 1.121 133 G CA 1.906 47.268 45.100 0.436 0.000 0.758 133 G HN 1.774 nan 8.290 nan 0.000 0.559 134 G N -0.999 108.071 108.800 0.451 0.000 2.448 134 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 134 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 134 G C 1.495 176.743 174.900 0.581 0.000 1.135 134 G CA 0.967 46.384 45.100 0.529 0.000 0.784 134 G HN 0.555 nan 8.290 nan 0.000 0.543 135 H N 0.165 119.463 119.070 0.380 0.000 2.363 135 H HA -0.006 4.550 4.556 -0.000 0.000 0.301 135 H C 2.587 178.085 175.328 0.283 0.000 1.074 135 H CA 1.318 57.598 56.048 0.388 0.000 1.354 135 H CB 0.251 30.167 29.762 0.257 0.000 1.397 135 H HN 0.162 nan 8.280 nan 0.000 0.516 136 V N 1.665 121.731 119.914 0.252 0.000 2.407 136 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 136 V C 2.935 179.098 176.094 0.115 0.000 1.055 136 V CA 1.362 63.770 62.300 0.180 0.000 1.049 136 V CB -0.637 31.383 31.823 0.330 0.000 0.662 136 V HN 0.354 nan 8.190 nan 0.000 0.455 137 L N -0.312 121.059 121.223 0.247 0.000 2.042 137 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 137 L C 1.758 178.757 176.870 0.216 0.000 1.076 137 L CA 1.363 56.359 54.840 0.259 0.000 0.749 137 L CB -0.838 41.471 42.059 0.417 0.000 0.893 137 L HN 0.654 nan 8.230 nan 0.000 0.432 142 D N 0.429 120.822 120.400 -0.013 0.000 2.117 142 D HA -0.023 4.617 4.640 -0.000 0.000 0.197 142 D C 0.329 176.659 176.300 0.050 0.000 0.987 142 D CA 1.567 55.579 54.000 0.021 0.000 0.829 142 D CB 0.322 41.133 40.800 0.018 0.000 0.961 142 D HN 0.433 nan 8.370 nan 0.000 0.460 143 L N -0.775 120.481 121.223 0.053 0.000 2.350 143 L HA 0.413 4.753 4.340 -0.000 0.000 0.260 143 L C -0.520 176.356 176.870 0.010 0.000 1.015 143 L CA -0.589 54.283 54.840 0.053 0.000 0.821 143 L CB 2.610 44.735 42.059 0.111 0.000 1.370 143 L HN -0.351 nan 8.230 nan 0.000 0.416 144 T N 2.137 116.666 114.554 -0.043 0.000 2.890 144 T HA 0.566 4.916 4.350 -0.000 0.000 0.295 144 T C -0.462 174.105 174.700 -0.221 0.000 0.993 144 T CA -0.258 61.795 62.100 -0.079 0.000 0.979 144 T CB 1.206 70.084 68.868 0.016 0.000 0.967 144 T HN 0.264 nan 8.240 nan 0.000 0.441 145 I N 2.945 123.360 120.570 -0.259 0.000 2.321 145 I HA 0.644 4.814 4.170 -0.000 0.000 0.291 145 I C 0.327 176.330 176.117 -0.190 0.000 0.998 145 I CA -0.831 60.262 61.300 -0.344 0.000 1.227 145 I CB 1.207 38.939 38.000 -0.446 0.000 1.368 145 I HN 0.641 nan 8.210 nan 0.000 0.466 146 A N 5.164 127.897 122.820 -0.145 0.000 2.337 146 A HA 0.876 5.196 4.320 -0.000 0.000 0.329 146 A C -0.054 177.503 177.584 -0.045 0.000 1.146 146 A CA -0.507 51.501 52.037 -0.050 0.000 0.800 146 A CB 1.328 20.376 19.000 0.080 0.000 1.220 146 A HN 0.782 nan 8.150 nan 0.000 0.472 147 A N 0.732 123.526 122.820 -0.043 0.000 2.272 147 A HA 0.487 4.806 4.320 -0.000 0.000 0.275 147 A C 0.710 178.277 177.584 -0.028 0.000 1.096 147 A CA -0.140 51.875 52.037 -0.038 0.000 0.822 147 A CB 0.027 19.000 19.000 -0.045 0.000 1.088 147 A HN 0.895 nan 8.150 nan 0.000 0.495 148 E N 0.330 120.515 120.200 -0.025 0.000 2.333 148 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 148 E C 0.642 177.218 176.600 -0.039 0.000 1.007 148 E CA 1.179 57.567 56.400 -0.020 0.000 0.845 148 E CB -0.058 29.632 29.700 -0.016 0.000 0.766 148 E HN 0.741 nan 8.360 nan 0.000 0.507 149 N N 0.568 119.225 118.700 -0.071 0.000 2.270 149 N HA 0.049 4.789 4.740 -0.000 0.000 0.198 149 N C -0.109 175.282 175.510 -0.200 0.000 1.117 149 N CA 0.020 52.999 53.050 -0.119 0.000 0.845 149 N CB 0.155 38.571 38.487 -0.119 0.000 0.980 149 N HN -0.079 nan 8.380 nan 0.000 0.486 150 A N 1.070 123.784 122.820 -0.176 0.000 2.477 150 A HA 0.444 4.764 4.320 -0.000 0.000 0.246 150 A C -0.148 177.199 177.584 -0.395 0.000 1.078 150 A CA -0.039 51.788 52.037 -0.351 0.000 0.770 150 A CB 0.142 18.979 19.000 -0.272 0.000 1.011 150 A HN 0.280 nan 8.150 nan 0.000 0.494 151 I N 2.034 122.212 120.570 -0.652 0.000 2.533 151 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 151 I C -0.977 174.849 176.117 -0.485 0.000 1.056 151 I CA -0.221 60.842 61.300 -0.395 0.000 1.057 151 I CB 1.271 39.030 38.000 -0.402 0.000 1.240 151 I HN 0.562 nan 8.210 nan 0.000 0.423 152 F N 2.702 122.682 119.950 0.050 0.000 2.577 152 F HA 0.883 5.409 4.527 -0.000 0.000 0.318 152 F C 0.660 176.427 175.800 -0.055 0.000 1.065 152 F CA -0.521 57.515 58.000 0.060 0.000 0.929 152 F CB 2.563 41.630 39.000 0.112 0.000 1.237 152 F HN 0.596 nan 8.300 nan 0.000 0.468 153 G N 1.090 109.759 108.800 -0.218 0.000 2.339 153 G HA2 0.358 4.318 3.960 -0.000 0.000 0.302 153 G HA3 0.358 4.318 3.960 -0.000 0.000 0.302 153 G C -2.315 172.395 174.900 -0.317 0.000 1.425 153 G CA -1.017 43.917 45.100 -0.278 0.000 0.899 153 G HN 0.347 nan 8.290 nan 0.000 0.619 154 Q N -0.884 118.726 119.800 -0.317 0.000 2.204 154 Q HA 0.734 5.074 4.340 -0.000 0.000 0.254 154 Q C 0.808 176.765 176.000 -0.073 0.000 0.981 154 Q CA 0.014 55.639 55.803 -0.297 0.000 0.897 154 Q CB 1.676 29.896 28.738 -0.864 0.000 1.273 154 Q HN 1.049 nan 8.270 nan 0.000 0.464 155 T N -4.946 109.636 114.554 0.048 0.000 3.046 155 T HA 0.131 4.481 4.350 -0.000 0.000 0.270 155 T C 1.447 176.261 174.700 0.190 0.000 0.920 155 T CA 0.467 62.627 62.100 0.101 0.000 0.874 155 T CB -0.077 68.828 68.868 0.062 0.000 1.214 155 T HN 0.569 nan 8.240 nan 0.000 0.536 156 G N 3.292 112.283 108.800 0.317 0.000 2.681 156 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.220 156 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.220 156 G C -0.559 174.515 174.900 0.291 0.000 1.210 156 G CA 1.525 46.840 45.100 0.358 0.000 0.783 156 G HN 0.467 nan 8.290 nan 0.000 0.609 157 P HA -0.021 nan 4.420 nan 0.000 0.219 157 P C 1.767 179.158 177.300 0.152 0.000 1.146 157 P CA 1.394 64.632 63.100 0.230 0.000 0.808 157 P CB -0.015 31.832 31.700 0.245 0.000 0.779 158 K N -0.501 119.984 120.400 0.142 0.000 2.057 158 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 158 K C 1.598 178.243 176.600 0.074 0.000 1.050 158 K CA 1.676 58.017 56.287 0.090 0.000 0.935 158 K CB -0.416 32.127 32.500 0.071 0.000 0.715 158 K HN 0.143 nan 8.250 nan 0.000 0.439 159 V N -2.918 117.047 119.914 0.085 0.000 3.647 159 V HA 0.346 4.466 4.120 -0.000 0.000 0.279 159 V C 0.688 176.823 176.094 0.070 0.000 1.314 159 V CA 0.199 62.537 62.300 0.063 0.000 1.125 159 V CB -0.181 31.672 31.823 0.051 0.000 0.907 159 V HN 0.367 nan 8.190 nan 0.000 0.434 160 G N 0.972 109.831 108.800 0.098 0.000 2.291 160 G HA2 -0.095 3.864 3.960 -0.000 0.000 0.271 160 G HA3 -0.095 3.864 3.960 -0.000 0.000 0.271 160 G C 0.018 174.983 174.900 0.109 0.000 1.099 160 G CA 0.732 45.892 45.100 0.101 0.000 0.919 160 G HN 1.638 nan 8.290 nan 0.000 0.496 161 S N -1.218 114.574 115.700 0.154 0.000 2.752 161 S HA 0.994 5.464 4.470 -0.000 0.000 0.284 161 S C -0.684 174.068 174.600 0.252 0.000 1.189 161 S CA -0.172 58.074 58.200 0.076 0.000 0.835 161 S CB 2.588 65.786 63.200 -0.002 0.000 1.192 161 S HN 1.904 nan 8.310 nan 0.000 0.506 162 F N -1.540 118.463 119.950 0.087 0.000 2.829 162 F HA 0.708 5.235 4.527 -0.000 0.000 0.319 162 F C -2.228 173.572 175.800 0.000 0.000 1.153 162 F CA -0.815 57.203 58.000 0.030 0.000 0.912 162 F CB 0.832 39.744 39.000 -0.147 0.000 1.292 162 F HN 0.623 nan 8.300 nan 0.000 0.447 163 D N 0.800 121.294 120.400 0.158 0.000 2.446 163 D HA 0.377 5.017 4.640 -0.000 0.000 0.251 163 D C 0.407 176.721 176.300 0.023 0.000 1.137 163 D CA -0.117 53.989 54.000 0.177 0.000 0.890 163 D CB 1.544 42.584 40.800 0.400 0.000 1.071 163 D HN 0.971 nan 8.370 nan 0.000 0.528 164 G N 2.020 110.905 108.800 0.142 0.000 3.233 164 G HA2 0.261 4.221 3.960 -0.000 0.000 0.227 164 G HA3 0.261 4.221 3.960 -0.000 0.000 0.227 164 G C 0.826 175.721 174.900 -0.008 0.000 1.175 164 G CA 0.240 45.332 45.100 -0.014 0.000 0.781 164 G HN 0.483 nan 8.290 nan 0.000 0.542 165 G N -0.148 108.668 108.800 0.027 0.000 3.311 165 G HA2 0.172 4.132 3.960 -0.000 0.000 0.169 165 G HA3 0.172 4.132 3.960 -0.000 0.000 0.169 165 G C 1.058 175.982 174.900 0.041 0.000 1.852 165 G CA -0.157 44.902 45.100 -0.068 0.000 1.010 165 G HN 0.172 nan 8.290 nan 0.000 0.530 166 W N 1.424 122.788 121.300 0.107 0.000 2.465 166 W HA 0.036 4.695 4.660 -0.000 0.000 0.268 166 W C 2.579 179.246 176.519 0.246 0.000 1.242 166 W CA 0.808 58.241 57.345 0.147 0.000 1.248 166 W CB -1.010 28.476 29.460 0.044 0.000 1.118 166 W HN 0.486 nan 8.180 nan 0.000 0.587 167 G N 0.313 109.397 108.800 0.473 0.000 2.462 167 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.220 167 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.220 167 G C 1.670 176.966 174.900 0.661 0.000 1.121 167 G CA 1.599 47.044 45.100 0.574 0.000 0.758 167 G HN 0.260 nan 8.290 nan 0.000 0.559 168 A N 0.781 123.827 122.820 0.376 0.000 1.997 168 A HA 0.259 4.579 4.320 -0.000 0.000 0.214 168 A C 2.686 180.414 177.584 0.240 0.000 1.458 168 A CA 1.622 53.815 52.037 0.260 0.000 0.692 168 A CB -0.780 18.175 19.000 -0.075 0.000 1.145 168 A HN 0.620 nan 8.150 nan 0.000 0.515 169 S N -0.993 114.821 115.700 0.190 0.000 2.359 169 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 169 S C 1.209 175.968 174.600 0.264 0.000 1.035 169 S CA 1.171 59.483 58.200 0.186 0.000 1.018 169 S CB -0.834 62.455 63.200 0.149 0.000 0.876 169 S HN 0.477 nan 8.310 nan 0.000 0.448 173 R N 0.534 120.974 120.500 -0.101 0.000 2.280 173 R HA 0.246 4.585 4.340 -0.000 0.000 0.207 173 R C 1.405 177.570 176.300 -0.224 0.000 1.043 173 R CA 1.172 57.185 56.100 -0.146 0.000 1.006 173 R CB -0.399 29.809 30.300 -0.152 0.000 0.885 173 R HN 0.692 nan 8.270 nan 0.000 0.467 174 I N -0.374 120.035 120.570 -0.267 0.000 2.685 174 I HA -0.100 4.069 4.170 -0.000 0.000 0.251 174 I C 1.919 177.943 176.117 -0.153 0.000 1.102 174 I CA 0.636 61.791 61.300 -0.243 0.000 1.442 174 I CB 0.068 37.893 38.000 -0.292 0.000 1.194 174 I HN -0.132 nan 8.210 nan 0.000 0.448 175 V N -1.708 118.127 119.914 -0.132 0.000 3.643 175 V HA 0.612 4.731 4.120 -0.000 0.000 0.280 175 V C 0.750 176.791 176.094 -0.087 0.000 1.351 175 V CA 0.179 62.412 62.300 -0.112 0.000 1.073 175 V CB -0.565 31.179 31.823 -0.131 0.000 0.863 175 V HN 0.496 nan 8.190 nan 0.000 0.436 176 G N 0.277 109.033 108.800 -0.073 0.000 2.662 176 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.686 176 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.686 176 G C -0.081 174.791 174.900 -0.046 0.000 1.271 176 G CA 0.149 45.217 45.100 -0.054 0.000 0.816 176 G HN 0.172 nan 8.290 nan 0.000 0.608 177 Q N -0.143 119.635 119.800 -0.037 0.000 2.119 177 Q HA -0.061 4.279 4.340 -0.000 0.000 0.201 177 Q C 2.653 178.614 176.000 -0.064 0.000 0.972 177 Q CA 1.543 57.323 55.803 -0.038 0.000 0.847 177 Q CB -0.151 28.572 28.738 -0.026 0.000 0.903 177 Q HN 0.606 nan 8.270 nan 0.000 0.433 178 K N 0.750 121.114 120.400 -0.059 0.000 2.026 178 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 178 K C 1.944 178.492 176.600 -0.088 0.000 1.048 178 K CA 0.809 57.055 56.287 -0.069 0.000 0.929 178 K CB -0.036 32.437 32.500 -0.045 0.000 0.713 178 K HN 0.032 nan 8.250 nan 0.000 0.439 179 K N 0.603 120.954 120.400 -0.082 0.000 2.097 179 K HA -0.009 4.310 4.320 -0.000 0.000 0.205 179 K C 2.107 178.642 176.600 -0.108 0.000 1.050 179 K CA 1.025 57.250 56.287 -0.104 0.000 0.938 179 K CB -0.264 32.160 32.500 -0.126 0.000 0.718 179 K HN 0.118 nan 8.250 nan 0.000 0.442 180 A N 1.416 124.193 122.820 -0.072 0.000 1.933 180 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 180 A C 2.195 179.774 177.584 -0.008 0.000 1.175 180 A CA 1.293 53.333 52.037 0.006 0.000 0.628 180 A CB -0.328 18.711 19.000 0.065 0.000 0.814 180 A HN 0.253 nan 8.150 nan 0.000 0.444 181 R N -0.635 119.747 120.500 -0.196 0.000 2.092 181 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 181 R C 2.293 178.288 176.300 -0.508 0.000 1.119 181 R CA 1.319 57.050 56.100 -0.614 0.000 0.970 181 R CB -0.256 29.610 30.300 -0.723 0.000 0.864 181 R HN 0.809 nan 8.270 nan 0.000 0.440 182 E N 1.304 121.386 120.200 -0.197 0.000 2.047 182 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 182 E C 1.923 178.569 176.600 0.076 0.000 0.987 182 E CA 1.129 57.514 56.400 -0.025 0.000 0.799 182 E CB -0.032 29.679 29.700 0.018 0.000 0.752 182 E HN 0.264 nan 8.360 nan 0.000 0.449 183 I N -0.259 120.319 120.570 0.013 0.000 2.163 183 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 183 I C 2.046 178.169 176.117 0.010 0.000 1.085 183 I CA 1.470 62.767 61.300 -0.007 0.000 1.347 183 I CB -0.306 37.564 38.000 -0.217 0.000 1.044 183 I HN 0.307 nan 8.210 nan 0.000 0.408 184 W N -0.475 120.889 121.300 0.108 0.000 2.443 184 W HA -0.094 4.566 4.660 -0.001 0.000 0.296 184 W C 2.328 179.075 176.519 0.379 0.000 1.202 184 W CA 0.175 57.654 57.345 0.223 0.000 1.312 184 W CB -0.187 29.415 29.460 0.236 0.000 1.120 184 W HN -0.039 nan 8.180 nan 0.000 0.536 185 F N -0.717 119.415 119.950 0.303 0.000 2.259 185 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 185 F C 1.816 177.704 175.800 0.147 0.000 1.088 185 F CA 0.921 59.037 58.000 0.192 0.000 1.358 185 F CB -1.247 37.833 39.000 0.133 0.000 1.040 185 F HN -0.173 nan 8.300 nan 0.000 0.505 186 L N -1.951 119.464 121.223 0.320 0.000 2.463 186 L HA 0.125 4.465 4.340 -0.000 0.000 0.219 186 L C 1.102 178.055 176.870 0.138 0.000 1.088 186 L CA 0.290 55.246 54.840 0.192 0.000 0.849 186 L CB -0.562 41.586 42.059 0.147 0.000 1.012 186 L HN 0.091 nan 8.230 nan 0.000 0.468 187 C N 0.862 120.252 119.300 0.150 0.000 4.365 187 C HA -0.203 4.257 4.460 -0.000 0.000 0.299 187 C C 1.399 176.400 174.990 0.019 0.000 1.409 187 C CA 0.014 59.082 59.018 0.083 0.000 2.007 187 C CB -2.964 24.836 27.740 0.100 0.000 1.264 187 C HN 0.398 nan 8.230 nan 0.000 0.777 188 R N -0.117 120.374 120.500 -0.015 0.000 2.652 188 R HA 0.434 4.774 4.340 -0.000 0.000 0.271 188 R C 0.436 176.589 176.300 -0.245 0.000 1.129 188 R CA -0.143 55.848 56.100 -0.180 0.000 1.200 188 R CB 0.446 30.527 30.300 -0.365 0.000 1.146 188 R HN 0.562 nan 8.270 nan 0.000 0.581 189 Q N 0.516 120.130 119.800 -0.309 0.000 2.245 189 Q HA 0.311 4.651 4.340 -0.000 0.000 0.256 189 Q C -1.393 174.361 176.000 -0.411 0.000 0.942 189 Q CA -0.389 55.299 55.803 -0.192 0.000 0.896 189 Q CB 1.654 30.363 28.738 -0.048 0.000 1.272 189 Q HN 0.420 nan 8.270 nan 0.000 0.442 190 Y N 0.621 120.952 120.300 0.052 0.000 2.446 190 Y HA 0.192 4.742 4.550 -0.000 0.000 0.345 190 Y C -0.019 175.962 175.900 0.134 0.000 0.984 190 Y CA -1.135 57.008 58.100 0.070 0.000 1.058 190 Y CB 1.368 39.858 38.460 0.050 0.000 1.220 190 Y HN 0.670 nan 8.280 nan 0.000 0.455 191 D N 0.664 121.191 120.400 0.211 0.000 2.423 191 D HA 0.359 4.999 4.640 -0.000 0.000 0.255 191 D C 0.991 177.421 176.300 0.217 0.000 1.174 191 D CA -0.277 53.818 54.000 0.157 0.000 1.008 191 D CB 0.911 41.748 40.800 0.061 0.000 1.101 191 D HN 0.561 nan 8.370 nan 0.000 0.516 192 A N -0.280 122.647 122.820 0.178 0.000 1.940 192 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 192 A C 2.044 179.664 177.584 0.060 0.000 1.176 192 A CA 2.186 54.328 52.037 0.176 0.000 0.631 192 A CB -1.027 18.043 19.000 0.117 0.000 0.814 192 A HN 0.607 nan 8.150 nan 0.000 0.446 193 Q N -0.123 119.705 119.800 0.047 0.000 2.079 193 Q HA -0.182 4.157 4.340 -0.000 0.000 0.200 193 Q C 2.100 178.107 176.000 0.013 0.000 0.974 193 Q CA 2.227 58.042 55.803 0.021 0.000 0.840 193 Q CB -0.425 28.326 28.738 0.022 0.000 0.898 193 Q HN 0.765 nan 8.270 nan 0.000 0.430 194 Q N -0.659 119.168 119.800 0.045 0.000 2.050 194 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 194 Q C 2.088 178.063 176.000 -0.043 0.000 0.980 194 Q CA 1.427 57.259 55.803 0.048 0.000 0.840 194 Q CB -0.337 28.507 28.738 0.177 0.000 0.898 194 Q HN 0.505 nan 8.270 nan 0.000 0.424 195 A N 0.911 123.679 122.820 -0.086 0.000 1.908 195 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 195 A C 2.062 179.509 177.584 -0.229 0.000 1.181 195 A CA 1.430 53.294 52.037 -0.288 0.000 0.627 195 A CB -0.700 17.907 19.000 -0.656 0.000 0.818 195 A HN 0.357 nan 8.150 nan 0.000 0.445 196 L N 0.030 121.166 121.223 -0.146 0.000 2.056 196 L HA -0.040 4.299 4.340 -0.000 0.000 0.207 196 L C 0.532 177.357 176.870 -0.074 0.000 1.078 196 L CA 1.371 56.151 54.840 -0.100 0.000 0.749 196 L CB -0.619 41.407 42.059 -0.054 0.000 0.901 196 L HN 0.288 nan 8.230 nan 0.000 0.433 200 L N 1.477 122.599 121.223 -0.169 0.000 2.240 200 L HA 0.440 4.780 4.340 -0.000 0.000 0.211 200 L C 1.073 177.843 176.870 -0.167 0.000 1.106 200 L CA 1.479 56.208 54.840 -0.185 0.000 0.793 200 L CB 0.276 42.173 42.059 -0.269 0.000 0.927 200 L HN 0.362 nan 8.230 nan 0.000 0.446 201 V N -4.440 115.344 119.914 -0.216 0.000 3.040 201 V HA 0.504 4.624 4.120 -0.000 0.000 0.312 201 V C 0.469 176.493 176.094 -0.118 0.000 1.115 201 V CA -0.682 61.504 62.300 -0.190 0.000 0.998 201 V CB 1.595 33.239 31.823 -0.299 0.000 1.042 201 V HN 0.089 nan 8.190 nan 0.000 0.433 202 N N 0.383 119.017 118.700 -0.110 0.000 2.333 202 N HA 0.201 4.941 4.740 -0.000 0.000 0.178 202 N C 0.464 175.965 175.510 -0.015 0.000 1.018 202 N CA 1.248 54.282 53.050 -0.028 0.000 0.882 202 N CB 0.283 38.777 38.487 0.013 0.000 0.984 202 N HN 0.926 nan 8.380 nan 0.000 0.434 203 T N -0.959 113.506 114.554 -0.148 0.000 2.786 203 T HA 0.487 4.836 4.350 -0.000 0.000 0.316 203 T C -2.071 172.567 174.700 -0.104 0.000 1.503 203 T CA -0.658 61.395 62.100 -0.078 0.000 1.019 203 T CB 1.072 69.921 68.868 -0.031 0.000 1.415 203 T HN -0.320 nan 8.240 nan 0.000 0.496 204 V N 3.501 123.392 119.914 -0.040 0.000 2.531 204 V HA 0.794 4.913 4.120 -0.000 0.000 0.301 204 V C -0.073 176.015 176.094 -0.011 0.000 1.034 204 V CA -0.564 61.719 62.300 -0.029 0.000 0.865 204 V CB 1.327 33.146 31.823 -0.008 0.000 0.995 204 V HN 0.877 nan 8.190 nan 0.000 0.424 205 V N 3.232 123.135 119.914 -0.019 0.000 3.102 205 V HA 0.791 4.911 4.120 -0.000 0.000 0.312 205 V C -2.923 173.168 176.094 -0.005 0.000 1.135 205 V CA -3.108 59.192 62.300 -0.000 0.000 1.022 205 V CB 2.223 34.051 31.823 0.008 0.000 1.056 205 V HN 0.617 nan 8.190 nan 0.000 0.436 206 P HA 0.117 nan 4.420 nan 0.000 0.265 206 P C 0.746 178.042 177.300 -0.007 0.000 1.193 206 P CA 0.014 63.111 63.100 -0.005 0.000 0.765 206 P CB 0.586 32.284 31.700 -0.004 0.000 0.823 207 L N 4.886 126.101 121.223 -0.012 0.000 2.051 207 L HA -0.272 4.068 4.340 -0.000 0.000 0.214 207 L C 2.049 178.918 176.870 -0.001 0.000 1.076 207 L CA 2.543 57.376 54.840 -0.012 0.000 0.758 207 L CB -1.382 40.665 42.059 -0.019 0.000 0.890 207 L HN 0.439 nan 8.230 nan 0.000 0.433 208 A N -1.659 121.161 122.820 -0.000 0.000 2.067 208 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 208 A C 1.665 179.257 177.584 0.014 0.000 1.158 208 A CA 1.586 53.627 52.037 0.006 0.000 0.661 208 A CB -0.494 18.506 19.000 0.001 0.000 0.801 208 A HN 0.546 nan 8.150 nan 0.000 0.452 209 D N -0.913 119.494 120.400 0.012 0.000 2.340 209 D HA 0.094 4.734 4.640 -0.000 0.000 0.217 209 D C 1.460 177.786 176.300 0.045 0.000 1.081 209 D CA -0.152 53.863 54.000 0.024 0.000 0.842 209 D CB 0.332 41.139 40.800 0.012 0.000 0.934 209 D HN 0.297 nan 8.370 nan 0.000 0.511 210 L N 1.548 122.789 121.223 0.031 0.000 1.971 210 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 210 L C 2.095 178.999 176.870 0.056 0.000 1.072 210 L CA 2.007 56.862 54.840 0.025 0.000 0.758 210 L CB -0.394 41.672 42.059 0.013 0.000 0.889 210 L HN -0.018 nan 8.230 nan 0.000 0.433 211 E N -0.837 119.415 120.200 0.087 0.000 2.106 211 E HA -0.275 4.075 4.350 -0.000 0.000 0.192 211 E C 2.292 178.996 176.600 0.174 0.000 0.984 211 E CA 1.147 57.632 56.400 0.141 0.000 0.806 211 E CB -0.152 29.655 29.700 0.178 0.000 0.750 211 E HN 0.510 nan 8.360 nan 0.000 0.458 212 K N 0.342 120.838 120.400 0.161 0.000 2.032 212 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 212 K C 1.946 178.720 176.600 0.289 0.000 1.048 212 K CA 1.713 58.127 56.287 0.211 0.000 0.927 212 K CB 0.056 32.649 32.500 0.155 0.000 0.712 212 K HN 0.059 nan 8.250 nan 0.000 0.441 213 E N 0.040 120.383 120.200 0.239 0.000 2.107 213 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 213 E C 2.108 178.827 176.600 0.199 0.000 0.982 213 E CA 1.363 57.929 56.400 0.276 0.000 0.809 213 E CB -0.376 29.425 29.700 0.168 0.000 0.756 213 E HN 0.387 nan 8.360 nan 0.000 0.459 214 T N 1.504 116.113 114.554 0.092 0.000 2.708 214 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 214 T C 2.177 176.986 174.700 0.181 0.000 1.037 214 T CA 1.327 63.465 62.100 0.064 0.000 1.146 214 T CB -0.305 68.599 68.868 0.060 0.000 0.865 214 T HN -0.031 nan 8.240 nan 0.000 0.435 215 V N 1.685 121.717 119.914 0.197 0.000 2.490 215 V HA -0.177 3.942 4.120 -0.000 0.000 0.250 215 V C 2.613 178.788 176.094 0.136 0.000 1.061 215 V CA 1.766 64.171 62.300 0.175 0.000 1.064 215 V CB -0.676 31.236 31.823 0.150 0.000 0.670 215 V HN 0.399 nan 8.190 nan 0.000 0.461 216 R N -1.114 119.478 120.500 0.153 0.000 2.073 216 R HA -0.219 4.121 4.340 -0.000 0.000 0.234 216 R C 2.143 178.523 176.300 0.133 0.000 1.134 216 R CA 2.261 58.388 56.100 0.044 0.000 0.952 216 R CB -0.370 29.904 30.300 -0.043 0.000 0.850 216 R HN 0.505 nan 8.270 nan 0.000 0.433 217 W N 0.685 121.975 121.300 -0.016 0.000 2.335 217 W HA -0.161 4.499 4.660 -0.000 0.000 0.311 217 W C 2.589 179.109 176.519 0.001 0.000 1.213 217 W CA 0.846 58.189 57.345 -0.004 0.000 1.274 217 W CB -1.035 28.438 29.460 0.021 0.000 1.148 217 W HN 0.196 nan 8.180 nan 0.000 0.498 218 C N -0.475 118.973 119.300 0.248 0.000 2.413 218 C HA -0.202 4.258 4.460 -0.000 0.000 0.276 218 C C 2.587 177.624 174.990 0.079 0.000 1.236 218 C CA 1.041 60.150 59.018 0.152 0.000 1.735 218 C CB -1.375 26.456 27.740 0.151 0.000 2.031 218 C HN 0.332 nan 8.230 nan 0.000 0.474 219 R N 0.567 121.095 120.500 0.047 0.000 2.096 219 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 219 R C 1.092 177.374 176.300 -0.029 0.000 1.127 219 R CA 0.760 56.856 56.100 -0.007 0.000 0.968 219 R CB -0.210 30.066 30.300 -0.039 0.000 0.861 219 R HN 0.705 nan 8.270 nan 0.000 0.440 223 Q N 0.605 120.391 119.800 -0.023 0.000 2.435 223 Q HA 0.168 4.508 4.340 -0.000 0.000 0.207 223 Q C 0.263 176.248 176.000 -0.025 0.000 0.956 223 Q CA 0.708 56.494 55.803 -0.028 0.000 0.917 223 Q CB -0.089 28.625 28.738 -0.040 0.000 0.997 223 Q HN 0.432 nan 8.270 nan 0.000 0.497 224 N N 0.330 119.016 118.700 -0.022 0.000 2.458 224 N HA 0.047 4.787 4.740 -0.000 0.000 0.271 224 N C -0.483 175.019 175.510 -0.013 0.000 1.210 224 N CA -0.213 52.825 53.050 -0.020 0.000 0.978 224 N CB 0.725 39.198 38.487 -0.023 0.000 1.206 224 N HN -0.108 nan 8.380 nan 0.000 0.536 225 S N 1.599 117.292 115.700 -0.012 0.000 2.481 225 S HA 0.146 4.616 4.470 -0.000 0.000 0.282 225 S C -2.077 172.520 174.600 -0.005 0.000 1.243 225 S CA -1.058 57.137 58.200 -0.008 0.000 1.078 225 S CB -0.183 63.012 63.200 -0.008 0.000 0.916 225 S HN 0.263 nan 8.310 nan 0.000 0.495 229 L N 0.609 121.831 121.223 -0.003 0.000 2.042 229 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 229 L C 2.675 179.542 176.870 -0.004 0.000 1.076 229 L CA 2.131 56.970 54.840 -0.002 0.000 0.749 229 L CB -0.379 41.680 42.059 0.000 0.000 0.893 229 L HN 0.604 nan 8.230 nan 0.000 0.432 230 R N -0.361 120.136 120.500 -0.005 0.000 2.073 230 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 230 R C 2.423 178.719 176.300 -0.006 0.000 1.134 230 R CA 2.052 58.146 56.100 -0.009 0.000 0.952 230 R CB -0.427 29.868 30.300 -0.009 0.000 0.850 230 R HN 0.397 nan 8.270 nan 0.000 0.433 231 C N 0.634 119.934 119.300 0.000 0.000 2.425 231 C HA -0.035 4.425 4.460 -0.000 0.000 0.277 231 C C 2.637 177.628 174.990 0.002 0.000 1.280 231 C CA 0.449 59.469 59.018 0.004 0.000 1.744 231 C CB -0.890 26.854 27.740 0.007 0.000 1.989 231 C HN 0.499 nan 8.230 nan 0.000 0.491 232 L N 0.721 121.944 121.223 0.000 0.000 2.072 232 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 232 L C 2.657 179.527 176.870 0.000 0.000 1.079 232 L CA 1.529 56.369 54.840 0.001 0.000 0.752 232 L CB -0.624 41.436 42.059 0.001 0.000 0.906 232 L HN 0.350 nan 8.230 nan 0.000 0.436 233 K N 0.454 120.850 120.400 -0.006 0.000 2.063 233 K HA -0.221 4.098 4.320 -0.000 0.000 0.208 233 K C 2.099 178.686 176.600 -0.021 0.000 1.048 233 K CA 1.522 57.800 56.287 -0.016 0.000 0.928 233 K CB -0.122 32.361 32.500 -0.028 0.000 0.713 233 K HN 0.268 nan 8.250 nan 0.000 0.442 234 A N 0.925 123.735 122.820 -0.016 0.000 1.902 234 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 234 A C 2.344 179.928 177.584 0.002 0.000 1.181 234 A CA 1.815 53.846 52.037 -0.011 0.000 0.623 234 A CB -0.864 18.134 19.000 -0.003 0.000 0.818 234 A HN 0.502 nan 8.150 nan 0.000 0.443 235 A N -0.345 122.479 122.820 0.006 0.000 1.908 235 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 235 A C 2.158 179.753 177.584 0.019 0.000 1.181 235 A CA 1.589 53.634 52.037 0.013 0.000 0.627 235 A CB -0.568 18.439 19.000 0.012 0.000 0.818 235 A HN 0.473 nan 8.150 nan 0.000 0.445 236 L N -0.500 120.734 121.223 0.018 0.000 2.109 236 L HA -0.130 4.209 4.340 -0.000 0.000 0.207 236 L C 2.163 179.058 176.870 0.041 0.000 1.086 236 L CA 0.883 55.743 54.840 0.033 0.000 0.760 236 L CB -0.500 41.579 42.059 0.034 0.000 0.910 236 L HN 0.306 nan 8.230 nan 0.000 0.437 237 N N 0.456 119.160 118.700 0.007 0.000 2.188 237 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 237 N C 1.846 177.378 175.510 0.037 0.000 1.018 237 N CA 1.397 54.441 53.050 -0.011 0.000 0.858 237 N CB -0.296 38.156 38.487 -0.059 0.000 0.989 237 N HN 0.281 nan 8.380 nan 0.000 0.426 238 A N 0.357 123.198 122.820 0.034 0.000 2.070 238 A HA -0.135 4.184 4.320 -0.000 0.000 0.220 238 A C 1.779 179.395 177.584 0.055 0.000 1.159 238 A CA 1.436 53.500 52.037 0.044 0.000 0.656 238 A CB -0.444 18.575 19.000 0.033 0.000 0.800 238 A HN 0.218 nan 8.150 nan 0.000 0.453 239 D N -1.725 118.711 120.400 0.060 0.000 2.371 239 D HA -0.042 4.598 4.640 -0.000 0.000 0.221 239 D C 1.296 177.651 176.300 0.091 0.000 0.986 239 D CA 1.314 55.353 54.000 0.066 0.000 0.899 239 D CB -0.147 40.690 40.800 0.062 0.000 0.902 239 D HN 0.419 nan 8.370 nan 0.000 0.530 240 C N -0.888 118.482 119.300 0.117 0.000 3.095 240 C HA 0.255 4.714 4.460 -0.000 0.000 0.472 240 C C 0.881 175.968 174.990 0.162 0.000 1.348 240 C CA -0.421 58.695 59.018 0.163 0.000 2.206 240 C CB 0.075 27.965 27.740 0.249 0.000 3.088 240 C HN 0.151 nan 8.230 nan 0.000 0.599 241 D N 1.126 121.613 120.400 0.146 0.000 2.491 241 D HA 0.320 4.959 4.640 -0.000 0.000 0.228 241 D C 1.468 177.822 176.300 0.089 0.000 1.183 241 D CA 0.902 54.992 54.000 0.150 0.000 0.827 241 D CB -0.204 40.708 40.800 0.187 0.000 0.989 241 D HN 0.479 nan 8.370 nan 0.000 0.494 242 G N 1.819 110.660 108.800 0.068 0.000 2.660 242 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.338 242 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.338 242 G C 1.090 176.015 174.900 0.042 0.000 1.336 242 G CA 0.653 45.780 45.100 0.046 0.000 0.990 242 G HN 0.364 nan 8.290 nan 0.000 0.537 243 Q N 0.030 119.849 119.800 0.032 0.000 2.170 243 Q HA 0.055 4.395 4.340 -0.000 0.000 0.203 243 Q C 3.150 179.171 176.000 0.035 0.000 0.976 243 Q CA 1.740 57.561 55.803 0.029 0.000 0.858 243 Q CB -0.295 28.456 28.738 0.021 0.000 0.907 243 Q HN 0.763 nan 8.270 nan 0.000 0.433 244 A N 0.683 123.530 122.820 0.045 0.000 1.969 244 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 244 A C 2.205 179.822 177.584 0.056 0.000 1.169 244 A CA 1.475 53.546 52.037 0.056 0.000 0.635 244 A CB -0.779 18.268 19.000 0.078 0.000 0.810 244 A HN 0.468 nan 8.150 nan 0.000 0.445 245 G N -0.323 108.512 108.800 0.058 0.000 2.408 245 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.215 245 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.215 245 G C 1.503 176.424 174.900 0.035 0.000 1.156 245 G CA 0.770 45.898 45.100 0.046 0.000 0.793 245 G HN 0.410 nan 8.290 nan 0.000 0.535 246 L N 0.084 121.327 121.223 0.034 0.000 2.083 246 L HA -0.149 4.190 4.340 -0.000 0.000 0.209 246 L C 2.974 179.861 176.870 0.028 0.000 1.083 246 L CA 1.404 56.262 54.840 0.029 0.000 0.752 246 L CB -0.410 41.664 42.059 0.026 0.000 0.899 246 L HN 0.311 nan 8.230 nan 0.000 0.433 247 Q N 0.498 120.315 119.800 0.029 0.000 2.084 247 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 247 Q C 1.956 177.973 176.000 0.028 0.000 0.978 247 Q CA 1.733 57.553 55.803 0.029 0.000 0.844 247 Q CB 0.064 28.820 28.738 0.031 0.000 0.898 247 Q HN 0.585 nan 8.270 nan 0.000 0.426 248 E N 0.367 120.583 120.200 0.025 0.000 2.051 248 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 248 E C 2.295 178.907 176.600 0.020 0.000 0.991 248 E CA 1.075 57.486 56.400 0.018 0.000 0.799 248 E CB -0.148 29.557 29.700 0.008 0.000 0.748 248 E HN 0.349 nan 8.360 nan 0.000 0.449 249 L N 0.787 122.023 121.223 0.022 0.000 1.989 249 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 249 L C 2.662 179.551 176.870 0.031 0.000 1.071 249 L CA 1.319 56.174 54.840 0.024 0.000 0.749 249 L CB -0.540 41.533 42.059 0.023 0.000 0.890 249 L HN 0.157 nan 8.230 nan 0.000 0.431 250 A N 0.047 122.886 122.820 0.032 0.000 1.933 250 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 250 A C 2.371 179.983 177.584 0.046 0.000 1.175 250 A CA 1.664 53.723 52.037 0.036 0.000 0.628 250 A CB -1.256 17.762 19.000 0.029 0.000 0.814 250 A HN 0.488 nan 8.150 nan 0.000 0.444 251 G N -0.023 108.804 108.800 0.043 0.000 2.442 251 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 251 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 251 G C 1.421 176.360 174.900 0.066 0.000 1.141 251 G CA 1.079 46.212 45.100 0.054 0.000 0.763 251 G HN 0.542 nan 8.290 nan 0.000 0.554 252 N N 1.180 119.911 118.700 0.052 0.000 2.171 252 N HA -0.035 4.705 4.740 -0.000 0.000 0.184 252 N C 2.555 178.109 175.510 0.073 0.000 1.021 252 N CA 1.178 54.261 53.050 0.054 0.000 0.854 252 N CB -0.536 37.971 38.487 0.034 0.000 0.994 252 N HN 0.291 nan 8.380 nan 0.000 0.426 253 A N 0.865 123.727 122.820 0.070 0.000 1.940 253 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 253 A C 1.515 179.178 177.584 0.132 0.000 1.176 253 A CA 1.246 53.336 52.037 0.087 0.000 0.631 253 A CB -1.002 18.044 19.000 0.077 0.000 0.814 253 A HN 0.280 nan 8.150 nan 0.000 0.446 257 F N 1.472 121.410 119.950 -0.020 0.000 2.095 257 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 257 F C 1.387 177.117 175.800 -0.117 0.000 1.104 257 F CA 1.239 59.172 58.000 -0.112 0.000 1.232 257 F CB -0.093 38.769 39.000 -0.229 0.000 0.987 257 F HN -0.140 nan 8.300 nan 0.000 0.475 260 T N 0.000 114.518 114.554 -0.059 0.000 3.816 260 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 260 T CA 0.000 62.006 62.100 -0.157 0.000 1.349 260 T CB 0.000 68.637 68.868 -0.385 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658