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 2w9t_1_A DATA FIRST_RESID 1 DATA SEQUENCE TLSIIVAHDK QRVIGYQNQL PWHLPNDLKH IKQLTTGNTL VMARKTFESI DATA SEQUENCE GKPLPNRRNV VLTNQASFHH EGVDVINSLD EIKELSGHVF IFGGQTLYEA DATA SEQUENCE MIDQVDDMYI TVIDGKFQGD TFFPPYTFED WEVESSVEGQ LDEKNTIPHT DATA SEQUENCE FLHLVRRKG 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.626 174.700 -0.123 0.000 1.109 1 T CA 0.000 61.962 62.100 -0.230 0.000 1.349 1 T CB 0.000 68.516 68.868 -0.586 0.000 0.612 2 L N 3.113 124.315 121.223 -0.035 0.000 2.280 2 L HA 0.798 5.136 4.340 -0.004 0.000 0.287 2 L C -0.523 176.396 176.870 0.081 0.000 1.023 2 L CA 0.061 54.921 54.840 0.033 0.000 0.819 2 L CB 1.171 43.264 42.059 0.057 0.000 1.212 2 L HN 0.711 nan 8.230 nan 0.000 0.420 3 S N 5.338 121.078 115.700 0.067 0.000 2.500 3 S HA 0.614 5.081 4.470 -0.004 0.000 0.301 3 S C -0.126 174.649 174.600 0.291 0.000 1.092 3 S CA -0.546 57.773 58.200 0.198 0.000 1.030 3 S CB 1.435 64.774 63.200 0.232 0.000 1.031 3 S HN 0.490 nan 8.310 nan 0.000 0.483 4 I N 2.995 123.755 120.570 0.317 0.000 2.575 4 I HA 0.244 4.412 4.170 -0.004 0.000 0.285 4 I C -0.391 175.977 176.117 0.418 0.000 1.085 4 I CA 0.018 61.537 61.300 0.366 0.000 1.403 4 I CB 0.488 38.665 38.000 0.294 0.000 1.409 4 I HN 0.437 nan 8.210 nan 0.000 0.557 5 I N 7.098 127.934 120.570 0.444 0.000 2.362 5 I HA 0.464 4.631 4.170 -0.004 0.000 0.289 5 I C -0.584 175.722 176.117 0.315 0.000 0.994 5 I CA -0.494 61.012 61.300 0.343 0.000 1.158 5 I CB 1.779 39.903 38.000 0.207 0.000 1.315 5 I HN 0.237 nan 8.210 nan 0.000 0.451 6 V N 5.499 125.444 119.914 0.051 0.000 3.087 6 V HA 0.832 4.950 4.120 -0.004 0.000 0.306 6 V C -1.184 174.850 176.094 -0.099 0.000 1.187 6 V CA -0.310 61.914 62.300 -0.126 0.000 0.999 6 V CB 2.302 33.642 31.823 -0.805 0.000 1.049 6 V HN 0.798 nan 8.190 nan 0.000 0.431 7 A N 3.791 126.602 122.820 -0.016 0.000 2.342 7 A HA 1.016 5.333 4.320 -0.004 0.000 0.323 7 A C -0.921 176.715 177.584 0.085 0.000 1.125 7 A CA -0.037 51.997 52.037 -0.005 0.000 0.785 7 A CB 1.042 20.090 19.000 0.081 0.000 1.221 7 A HN 1.829 nan 8.150 nan 0.000 0.463 8 H N -0.195 118.945 119.070 0.117 0.000 2.918 8 H HA 0.746 5.299 4.556 -0.004 0.000 0.303 8 H C -1.151 174.339 175.328 0.270 0.000 1.380 8 H CA -0.442 55.751 56.048 0.243 0.000 1.134 8 H CB 0.728 30.555 29.762 0.108 0.000 1.842 8 H HN 0.519 nan 8.280 nan 0.000 0.533 9 D N -0.768 119.978 120.400 0.577 0.000 2.569 9 D HA 0.211 4.849 4.640 -0.004 0.000 0.266 9 D C 0.280 176.742 176.300 0.271 0.000 1.164 9 D CA -0.947 53.190 54.000 0.227 0.000 1.071 9 D CB 0.895 41.685 40.800 -0.016 0.000 1.183 9 D HN 0.611 nan 8.370 nan 0.000 0.613 10 K N -0.918 119.548 120.400 0.110 0.000 2.574 10 K HA -0.043 4.275 4.320 -0.004 0.000 0.193 10 K C 0.601 177.264 176.600 0.106 0.000 1.035 10 K CA 0.645 56.993 56.287 0.102 0.000 0.982 10 K CB 0.060 32.583 32.500 0.039 0.000 0.795 10 K HN 0.364 nan 8.250 nan 0.000 0.491 11 Q N 0.018 119.899 119.800 0.135 0.000 2.139 11 Q HA 0.179 4.517 4.340 -0.004 0.000 0.219 11 Q C -0.307 175.816 176.000 0.204 0.000 0.805 11 Q CA -0.115 55.781 55.803 0.155 0.000 1.024 11 Q CB 1.065 29.913 28.738 0.183 0.000 1.163 11 Q HN 0.201 nan 8.270 nan 0.000 0.485 12 R N -0.959 119.600 120.500 0.099 0.000 3.936 12 R HA -0.114 4.223 4.340 -0.004 0.000 0.366 12 R C -0.336 175.997 176.300 0.054 0.000 1.158 12 R CA 0.382 56.406 56.100 -0.128 0.000 0.969 12 R CB -2.152 28.122 30.300 -0.043 0.000 1.504 12 R HN -0.023 nan 8.270 nan 0.000 0.538 13 V N 2.464 122.406 119.914 0.046 0.000 2.521 13 V HA 0.106 4.223 4.120 -0.004 0.000 0.286 13 V C 1.189 177.335 176.094 0.087 0.000 1.034 13 V CA 0.317 62.512 62.300 -0.175 0.000 1.045 13 V CB 0.777 32.516 31.823 -0.140 0.000 0.974 13 V HN 0.130 nan 8.190 nan 0.000 0.480 14 I N 4.388 124.933 120.570 -0.042 0.000 2.496 14 I HA 0.306 4.474 4.170 -0.004 0.000 0.285 14 I C 1.135 177.069 176.117 -0.304 0.000 1.080 14 I CA 0.272 61.561 61.300 -0.019 0.000 1.404 14 I CB 0.813 38.845 38.000 0.053 0.000 1.403 14 I HN 0.702 nan 8.210 nan 0.000 0.539 15 G N 4.543 112.928 108.800 -0.693 0.000 2.339 15 G HA2 0.298 4.256 3.960 -0.004 0.000 0.287 15 G HA3 0.298 4.256 3.960 -0.004 0.000 0.287 15 G C -0.311 174.376 174.900 -0.356 0.000 1.163 15 G CA -0.251 44.044 45.100 -1.342 0.000 0.872 15 G HN 0.761 nan 8.290 nan 0.000 0.464 16 Y N -0.631 119.396 120.300 -0.456 0.000 3.108 16 Y HA -0.246 4.301 4.550 -0.005 0.000 0.208 16 Y C 1.540 177.378 175.900 -0.103 0.000 1.245 16 Y CA 0.658 58.635 58.100 -0.205 0.000 1.171 16 Y CB -1.369 37.025 38.460 -0.109 0.000 1.331 16 Y HN 0.666 nan 8.280 nan 0.000 0.534 17 Q N 1.173 120.948 119.800 -0.043 0.000 2.568 17 Q HA -0.219 4.118 4.340 -0.004 0.000 0.367 17 Q C 0.980 176.948 176.000 -0.054 0.000 1.138 17 Q CA 1.292 57.060 55.803 -0.058 0.000 1.109 17 Q CB 0.187 28.881 28.738 -0.073 0.000 1.138 17 Q HN 0.694 nan 8.270 nan 0.000 0.419 18 N N 0.707 119.334 118.700 -0.122 0.000 2.972 18 N HA -0.188 4.549 4.740 -0.004 0.000 0.225 18 N C -1.062 174.417 175.510 -0.052 0.000 0.883 18 N CA 1.472 54.446 53.050 -0.128 0.000 1.010 18 N CB -0.589 37.848 38.487 -0.084 0.000 1.052 18 N HN 0.631 nan 8.380 nan 0.000 0.598 19 Q N 0.357 120.176 119.800 0.032 0.000 2.266 19 Q HA 0.505 4.843 4.340 -0.004 0.000 0.261 19 Q C -0.106 175.983 176.000 0.149 0.000 0.985 19 Q CA -1.105 54.773 55.803 0.126 0.000 0.873 19 Q CB 1.486 30.360 28.738 0.226 0.000 1.306 19 Q HN -0.024 nan 8.270 nan 0.000 0.447 20 L N 3.653 124.945 121.223 0.115 0.000 2.615 20 L HA -0.015 4.323 4.340 -0.004 0.000 0.284 20 L C -1.795 174.928 176.870 -0.245 0.000 1.237 20 L CA -0.947 53.828 54.840 -0.109 0.000 0.905 20 L CB -0.249 41.580 42.059 -0.383 0.000 1.149 20 L HN 0.506 nan 8.230 nan 0.000 0.499 21 P HA -0.016 nan 4.420 nan 0.000 0.226 21 P C 0.579 177.534 177.300 -0.574 0.000 1.783 21 P CA 0.078 62.863 63.100 -0.526 0.000 0.980 21 P CB -0.417 31.031 31.700 -0.419 0.000 1.967 22 W N 0.753 121.878 121.300 -0.292 0.000 2.331 22 W HA -0.217 4.441 4.660 -0.003 0.000 0.291 22 W C 2.311 178.694 176.519 -0.227 0.000 1.214 22 W CA 1.368 58.597 57.345 -0.193 0.000 1.228 22 W CB -0.934 28.468 29.460 -0.096 0.000 1.135 22 W HN 0.483 nan 8.180 nan 0.000 0.537 23 H N -2.804 116.223 119.070 -0.072 0.000 2.544 23 H HA 0.190 4.743 4.556 -0.004 0.000 0.269 23 H C 0.437 175.704 175.328 -0.103 0.000 0.970 23 H CA 0.413 56.365 56.048 -0.160 0.000 1.219 23 H CB -0.299 29.183 29.762 -0.468 0.000 1.421 23 H HN 0.021 nan 8.280 nan 0.000 0.555 24 L N 2.195 123.137 121.223 -0.468 0.000 2.384 24 L HA 0.374 4.712 4.340 -0.004 0.000 0.261 24 L C -2.192 174.553 176.870 -0.209 0.000 1.024 24 L CA -2.796 51.896 54.840 -0.247 0.000 0.899 24 L CB 1.788 43.709 42.059 -0.230 0.000 1.243 24 L HN -0.069 nan 8.230 nan 0.000 0.449 25 P HA -0.046 nan 4.420 nan 0.000 0.218 25 P C 0.921 178.191 177.300 -0.051 0.000 1.149 25 P CA 0.963 64.017 63.100 -0.076 0.000 0.817 25 P CB 0.346 32.041 31.700 -0.010 0.000 0.785 26 N N -0.394 118.311 118.700 0.009 0.000 2.120 26 N HA -0.157 4.581 4.740 -0.004 0.000 0.188 26 N C 1.531 177.124 175.510 0.137 0.000 1.024 26 N CA 1.352 54.476 53.050 0.124 0.000 0.852 26 N CB -1.036 37.668 38.487 0.362 0.000 1.003 26 N HN 0.071 nan 8.380 nan 0.000 0.424 27 D N -0.107 120.376 120.400 0.137 0.000 2.144 27 D HA -0.085 4.552 4.640 -0.004 0.000 0.199 27 D C 1.887 178.161 176.300 -0.044 0.000 0.984 27 D CA 0.338 54.419 54.000 0.135 0.000 0.834 27 D CB -0.128 40.705 40.800 0.056 0.000 0.955 27 D HN 0.074 nan 8.370 nan 0.000 0.465 28 L N 0.803 121.920 121.223 -0.178 0.000 2.083 28 L HA -0.085 4.252 4.340 -0.004 0.000 0.209 28 L C 2.070 178.789 176.870 -0.251 0.000 1.083 28 L CA 1.694 56.353 54.840 -0.302 0.000 0.752 28 L CB -0.443 41.352 42.059 -0.439 0.000 0.899 28 L HN -0.062 nan 8.230 nan 0.000 0.433 29 K N -1.933 118.367 120.400 -0.166 0.000 2.155 29 K HA -0.244 4.074 4.320 -0.004 0.000 0.203 29 K C 2.218 178.710 176.600 -0.180 0.000 1.052 29 K CA 1.251 57.442 56.287 -0.161 0.000 0.948 29 K CB -0.168 32.265 32.500 -0.112 0.000 0.728 29 K HN 0.464 nan 8.250 nan 0.000 0.448 30 H N 1.052 119.953 119.070 -0.282 0.000 2.321 30 H HA -0.068 4.486 4.556 -0.005 0.000 0.300 30 H C 1.831 176.923 175.328 -0.393 0.000 1.087 30 H CA 2.232 58.066 56.048 -0.357 0.000 1.319 30 H CB -0.162 29.381 29.762 -0.364 0.000 1.379 30 H HN 0.150 nan 8.280 nan 0.000 0.501 31 I N 0.415 120.747 120.570 -0.395 0.000 2.091 31 I HA -0.347 3.820 4.170 -0.004 0.000 0.239 31 I C 2.660 178.439 176.117 -0.563 0.000 1.061 31 I CA 1.836 62.799 61.300 -0.561 0.000 1.317 31 I CB -0.451 37.222 38.000 -0.545 0.000 1.031 31 I HN 0.290 nan 8.210 nan 0.000 0.401 32 K N 0.719 120.864 120.400 -0.425 0.000 2.052 32 K HA -0.316 4.001 4.320 -0.004 0.000 0.215 32 K C 2.154 178.540 176.600 -0.357 0.000 1.053 32 K CA 2.222 58.299 56.287 -0.350 0.000 0.934 32 K CB -0.125 32.216 32.500 -0.265 0.000 0.717 32 K HN 0.428 nan 8.250 nan 0.000 0.450 33 Q N 0.026 119.605 119.800 -0.368 0.000 2.137 33 Q HA -0.072 4.265 4.340 -0.004 0.000 0.198 33 Q C 2.331 178.060 176.000 -0.451 0.000 0.960 33 Q CA 1.152 56.752 55.803 -0.339 0.000 0.847 33 Q CB -0.011 28.557 28.738 -0.284 0.000 0.915 33 Q HN 0.319 nan 8.270 nan 0.000 0.448 34 L N 0.442 121.257 121.223 -0.679 0.000 1.994 34 L HA -0.151 4.187 4.340 -0.004 0.000 0.208 34 L C 2.509 178.805 176.870 -0.955 0.000 1.071 34 L CA 1.672 55.974 54.840 -0.898 0.000 0.745 34 L CB -0.702 40.551 42.059 -1.344 0.000 0.892 34 L HN 0.349 nan 8.230 nan 0.000 0.431 35 T N -5.186 108.798 114.554 -0.950 0.000 3.129 35 T HA -0.023 4.325 4.350 -0.004 0.000 0.251 35 T C 0.923 175.409 174.700 -0.357 0.000 1.117 35 T CA 0.026 61.657 62.100 -0.780 0.000 1.034 35 T CB -0.394 68.050 68.868 -0.706 0.000 0.968 35 T HN 0.133 nan 8.240 nan 0.000 0.526 36 T N 1.188 115.556 114.554 -0.310 0.000 2.814 36 T HA 0.445 4.793 4.350 -0.004 0.000 0.297 36 T C 1.418 176.052 174.700 -0.111 0.000 0.956 36 T CA 0.800 62.789 62.100 -0.184 0.000 1.123 36 T CB -0.295 68.471 68.868 -0.171 0.000 0.902 36 T HN 0.856 nan 8.240 nan 0.000 0.528 37 G N 4.359 113.121 108.800 -0.064 0.000 2.157 37 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.248 37 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.248 37 G C 0.184 175.092 174.900 0.014 0.000 0.979 37 G CA 0.041 45.127 45.100 -0.023 0.000 0.650 37 G HN 0.758 nan 8.290 nan 0.000 0.529 38 N N -1.111 117.601 118.700 0.021 0.000 3.479 38 N HA 0.663 5.401 4.740 -0.004 0.000 0.336 38 N C -0.980 174.582 175.510 0.086 0.000 1.623 38 N CA 0.002 53.107 53.050 0.092 0.000 0.759 38 N CB 0.905 39.503 38.487 0.186 0.000 2.016 38 N HN 0.047 nan 8.380 nan 0.000 0.637 39 T N 1.217 115.862 114.554 0.152 0.000 2.824 39 T HA 0.484 4.832 4.350 -0.004 0.000 0.282 39 T C -0.948 173.851 174.700 0.164 0.000 0.993 39 T CA -0.355 61.816 62.100 0.118 0.000 0.967 39 T CB 1.342 70.270 68.868 0.101 0.000 0.960 39 T HN 0.249 nan 8.240 nan 0.000 0.441 40 L N 4.977 126.264 121.223 0.108 0.000 2.318 40 L HA 0.562 4.899 4.340 -0.004 0.000 0.277 40 L C -0.780 176.167 176.870 0.127 0.000 1.008 40 L CA -0.601 54.312 54.840 0.122 0.000 0.846 40 L CB 0.886 42.964 42.059 0.032 0.000 1.220 40 L HN 0.444 nan 8.230 nan 0.000 0.423 41 V N 6.878 126.880 119.914 0.147 0.000 2.439 41 V HA 0.333 4.451 4.120 -0.004 0.000 0.271 41 V C 0.616 176.793 176.094 0.138 0.000 1.040 41 V CA -0.097 62.272 62.300 0.114 0.000 1.002 41 V CB 0.682 32.562 31.823 0.095 0.000 1.000 41 V HN 0.860 nan 8.190 nan 0.000 0.477 42 M N 4.509 124.166 119.600 0.096 0.000 2.465 42 M HA 0.859 5.336 4.480 -0.004 0.000 0.316 42 M C -0.197 176.093 176.300 -0.016 0.000 1.121 42 M CA -0.695 54.654 55.300 0.082 0.000 0.934 42 M CB 2.058 34.774 32.600 0.193 0.000 1.692 42 M HN 0.527 nan 8.290 nan 0.000 0.444 43 A N 2.772 125.547 122.820 -0.075 0.000 2.531 43 A HA 0.148 4.466 4.320 -0.004 0.000 0.236 43 A C 1.082 178.620 177.584 -0.077 0.000 1.062 43 A CA 0.003 51.977 52.037 -0.105 0.000 0.760 43 A CB 0.185 19.091 19.000 -0.156 0.000 0.995 43 A HN 1.059 nan 8.150 nan 0.000 0.501 44 R N 1.512 121.941 120.500 -0.119 0.000 2.119 44 R HA -0.183 4.155 4.340 -0.004 0.000 0.246 44 R C 1.671 177.954 176.300 -0.029 0.000 1.146 44 R CA 2.602 58.615 56.100 -0.144 0.000 0.962 44 R CB -0.373 29.810 30.300 -0.196 0.000 0.863 44 R HN 0.798 nan 8.270 nan 0.000 0.442 45 K N -1.071 119.305 120.400 -0.041 0.000 2.288 45 K HA -0.025 4.293 4.320 -0.004 0.000 0.201 45 K C 1.655 178.241 176.600 -0.023 0.000 1.048 45 K CA 1.519 57.792 56.287 -0.023 0.000 0.956 45 K CB 0.161 32.635 32.500 -0.044 0.000 0.746 45 K HN 0.313 nan 8.250 nan 0.000 0.461 46 T N 0.590 115.122 114.554 -0.038 0.000 2.770 46 T HA -0.127 4.221 4.350 -0.004 0.000 0.263 46 T C 1.364 176.091 174.700 0.046 0.000 1.039 46 T CA 0.927 63.006 62.100 -0.034 0.000 1.142 46 T CB -0.303 68.499 68.868 -0.110 0.000 0.868 46 T HN 0.203 nan 8.240 nan 0.000 0.435 47 F N 1.883 121.810 119.950 -0.037 0.000 2.216 47 F HA -0.047 4.477 4.527 -0.004 0.000 0.300 47 F C 2.175 177.985 175.800 0.017 0.000 1.085 47 F CA 1.162 59.158 58.000 -0.007 0.000 1.326 47 F CB -0.122 38.865 39.000 -0.021 0.000 1.027 47 F HN 0.169 nan 8.300 nan 0.000 0.497 48 E N -0.971 119.216 120.200 -0.022 0.000 2.122 48 E HA -0.145 4.202 4.350 -0.004 0.000 0.190 48 E C 2.354 178.897 176.600 -0.094 0.000 0.977 48 E CA 0.845 57.216 56.400 -0.047 0.000 0.820 48 E CB -0.182 29.569 29.700 0.085 0.000 0.770 48 E HN 0.346 nan 8.360 nan 0.000 0.462 49 S N 0.847 116.512 115.700 -0.058 0.000 2.368 49 S HA -0.224 4.243 4.470 -0.004 0.000 0.226 49 S C 1.955 176.514 174.600 -0.069 0.000 1.044 49 S CA 1.398 59.578 58.200 -0.034 0.000 1.062 49 S CB -0.306 62.897 63.200 0.005 0.000 0.931 49 S HN 0.213 nan 8.310 nan 0.000 0.440 50 I N 0.452 120.936 120.570 -0.144 0.000 2.133 50 I HA 0.084 4.251 4.170 -0.004 0.000 0.238 50 I C 2.342 178.297 176.117 -0.270 0.000 1.074 50 I CA 1.069 62.273 61.300 -0.159 0.000 1.342 50 I CB -0.823 37.087 38.000 -0.150 0.000 1.053 50 I HN 0.631 nan 8.210 nan 0.000 0.404 51 G N 1.353 109.789 108.800 -0.606 0.000 2.184 51 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.206 51 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.206 51 G C 0.211 174.779 174.900 -0.552 0.000 0.995 51 G CA 0.228 45.013 45.100 -0.526 0.000 0.651 51 G HN 0.615 nan 8.290 nan 0.000 0.511 52 K N -0.799 119.239 120.400 -0.603 0.000 2.587 52 K HA 0.660 4.978 4.320 -0.004 0.000 0.276 52 K C -3.377 173.204 176.600 -0.032 0.000 0.956 52 K CA -1.774 54.350 56.287 -0.272 0.000 0.857 52 K CB 1.959 34.440 32.500 -0.033 0.000 1.431 52 K HN -0.032 nan 8.250 nan 0.000 0.420 53 P HA 0.039 nan 4.420 nan 0.000 0.268 53 P C -0.371 176.989 177.300 0.101 0.000 1.204 53 P CA -0.114 63.112 63.100 0.210 0.000 0.768 53 P CB 0.352 32.161 31.700 0.181 0.000 0.842 54 L N 4.958 126.226 121.223 0.075 0.000 2.490 54 L HA 0.164 4.501 4.340 -0.004 0.000 0.274 54 L C -1.481 175.397 176.870 0.013 0.000 1.201 54 L CA -1.601 53.249 54.840 0.016 0.000 0.869 54 L CB -0.355 41.688 42.059 -0.027 0.000 1.123 54 L HN 0.261 nan 8.230 nan 0.000 0.484 55 P HA 0.118 nan 4.420 nan 0.000 0.277 55 P C -0.543 176.746 177.300 -0.020 0.000 1.240 55 P CA -0.258 62.843 63.100 0.001 0.000 0.798 55 P CB 0.748 32.449 31.700 0.001 0.000 0.979 56 N N -0.515 118.178 118.700 -0.011 0.000 2.818 56 N HA -0.164 4.574 4.740 -0.004 0.000 0.250 56 N C -0.073 175.419 175.510 -0.029 0.000 1.108 56 N CA 1.065 54.102 53.050 -0.022 0.000 0.745 56 N CB -1.248 37.217 38.487 -0.036 0.000 1.104 56 N HN 0.753 nan 8.380 nan 0.000 0.557 57 R N -1.382 119.109 120.500 -0.016 0.000 2.634 57 R HA 0.368 4.706 4.340 -0.004 0.000 0.263 57 R C -1.091 175.214 176.300 0.008 0.000 1.060 57 R CA -0.887 55.203 56.100 -0.016 0.000 0.898 57 R CB 1.578 31.846 30.300 -0.053 0.000 1.253 57 R HN 0.074 nan 8.270 nan 0.000 0.461 58 R N 2.374 122.886 120.500 0.020 0.000 2.370 58 R HA 0.134 4.472 4.340 -0.004 0.000 0.309 58 R C -1.118 175.202 176.300 0.034 0.000 1.059 58 R CA -0.110 56.008 56.100 0.029 0.000 0.981 58 R CB 0.359 30.680 30.300 0.035 0.000 0.972 58 R HN 0.579 nan 8.270 nan 0.000 0.437 59 N N 2.730 121.450 118.700 0.033 0.000 2.425 59 N HA 0.272 5.010 4.740 -0.004 0.000 0.268 59 N C -1.362 174.154 175.510 0.010 0.000 0.991 59 N CA -0.418 52.655 53.050 0.039 0.000 0.931 59 N CB 2.211 40.733 38.487 0.060 0.000 1.130 59 N HN 0.188 nan 8.380 nan 0.000 0.493 60 V N 2.123 122.047 119.914 0.015 0.000 2.656 60 V HA 0.525 4.642 4.120 -0.004 0.000 0.307 60 V C -0.456 175.617 176.094 -0.035 0.000 1.051 60 V CA -0.801 61.493 62.300 -0.010 0.000 0.893 60 V CB 2.101 33.934 31.823 0.017 0.000 0.999 60 V HN 0.292 nan 8.190 nan 0.000 0.426 61 V N 5.191 125.045 119.914 -0.100 0.000 2.487 61 V HA 0.453 4.571 4.120 -0.004 0.000 0.298 61 V C -0.585 175.409 176.094 -0.167 0.000 1.028 61 V CA -0.658 61.535 62.300 -0.178 0.000 0.860 61 V CB 1.821 33.407 31.823 -0.394 0.000 0.991 61 V HN 0.655 nan 8.190 nan 0.000 0.427 62 L N 5.023 126.162 121.223 -0.141 0.000 2.260 62 L HA 0.801 5.138 4.340 -0.004 0.000 0.289 62 L C -0.069 176.707 176.870 -0.156 0.000 1.057 62 L CA 0.997 55.770 54.840 -0.113 0.000 0.811 62 L CB 0.939 42.955 42.059 -0.073 0.000 1.184 62 L HN 0.859 nan 8.230 nan 0.000 0.429 63 T N 2.941 117.409 114.554 -0.142 0.000 2.957 63 T HA 0.369 4.716 4.350 -0.004 0.000 0.336 63 T C -0.161 174.501 174.700 -0.063 0.000 1.462 63 T CA -0.376 61.637 62.100 -0.144 0.000 1.073 63 T CB 0.958 69.651 68.868 -0.292 0.000 1.319 63 T HN 0.714 nan 8.240 nan 0.000 0.485 64 N N 2.438 121.116 118.700 -0.036 0.000 2.234 64 N HA 0.150 4.887 4.740 -0.004 0.000 0.227 64 N C -0.052 175.468 175.510 0.016 0.000 1.151 64 N CA -0.407 52.639 53.050 -0.006 0.000 0.865 64 N CB 0.431 38.913 38.487 -0.008 0.000 1.066 64 N HN 0.575 nan 8.380 nan 0.000 0.515 65 Q N 0.370 120.187 119.800 0.028 0.000 2.421 65 Q HA 0.511 4.848 4.340 -0.004 0.000 0.242 65 Q C 0.504 176.572 176.000 0.115 0.000 1.024 65 Q CA -0.445 55.402 55.803 0.073 0.000 0.891 65 Q CB 1.080 29.876 28.738 0.097 0.000 1.222 65 Q HN 0.352 nan 8.270 nan 0.000 0.483 66 A N 2.659 125.531 122.820 0.086 0.000 1.940 66 A HA -0.180 4.138 4.320 -0.004 0.000 0.219 66 A C 1.855 179.502 177.584 0.105 0.000 1.176 66 A CA 2.004 54.091 52.037 0.083 0.000 0.631 66 A CB -0.321 18.712 19.000 0.055 0.000 0.814 66 A HN 0.787 nan 8.150 nan 0.000 0.446 67 S N -1.617 114.150 115.700 0.111 0.000 2.603 67 S HA 0.136 4.604 4.470 -0.004 0.000 0.220 67 S C 0.413 175.092 174.600 0.132 0.000 0.967 67 S CA -0.389 57.869 58.200 0.097 0.000 0.920 67 S CB -0.653 62.592 63.200 0.075 0.000 0.773 67 S HN 0.370 nan 8.310 nan 0.000 0.529 68 F N 3.515 123.501 119.950 0.060 0.000 2.578 68 F HA 0.383 4.908 4.527 -0.003 0.000 0.381 68 F C 0.142 176.007 175.800 0.108 0.000 1.069 68 F CA -0.027 58.014 58.000 0.069 0.000 1.231 68 F CB 0.084 39.102 39.000 0.029 0.000 1.086 68 F HN 0.332 nan 8.300 nan 0.000 0.564 69 H N 4.706 123.268 119.070 -0.847 0.000 2.894 69 H HA 0.380 4.934 4.556 -0.004 0.000 0.367 69 H C -1.722 173.118 175.328 -0.813 0.000 1.144 69 H CA -0.788 54.842 56.048 -0.696 0.000 1.180 69 H CB 0.951 30.530 29.762 -0.305 0.000 1.758 69 H HN 0.676 nan 8.280 nan 0.000 0.541 70 H N 3.382 121.756 119.070 -1.159 0.000 2.947 70 H HA 0.185 4.739 4.556 -0.004 0.000 0.354 70 H C -0.824 174.130 175.328 -0.623 0.000 1.085 70 H CA -0.703 54.982 56.048 -0.605 0.000 1.253 70 H CB 1.653 31.249 29.762 -0.277 0.000 1.757 70 H HN 0.699 nan 8.280 nan 0.000 0.523 71 E N 1.896 121.847 120.200 -0.415 0.000 2.558 71 E HA 0.086 4.433 4.350 -0.004 0.000 0.255 71 E C 1.167 177.811 176.600 0.072 0.000 0.968 71 E CA 1.511 57.859 56.400 -0.088 0.000 0.939 71 E CB 0.210 29.876 29.700 -0.057 0.000 0.921 71 E HN 0.969 nan 8.360 nan 0.000 0.477 72 G N 1.981 110.800 108.800 0.033 0.000 2.162 72 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.260 72 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.260 72 G C 0.109 175.027 174.900 0.031 0.000 0.976 72 G CA 0.302 45.438 45.100 0.060 0.000 0.655 72 G HN 0.385 nan 8.290 nan 0.000 0.533 73 V N 1.616 121.504 119.914 -0.043 0.000 2.384 73 V HA 0.454 4.571 4.120 -0.004 0.000 0.287 73 V C -0.419 175.623 176.094 -0.086 0.000 1.020 73 V CA -1.188 61.048 62.300 -0.107 0.000 0.850 73 V CB 1.766 33.421 31.823 -0.280 0.000 0.987 73 V HN 0.232 nan 8.190 nan 0.000 0.436 74 D N 3.369 123.745 120.400 -0.041 0.000 2.302 74 D HA 0.419 5.056 4.640 -0.004 0.000 0.248 74 D C -0.260 176.034 176.300 -0.009 0.000 1.094 74 D CA -0.003 53.989 54.000 -0.014 0.000 0.897 74 D CB 2.268 43.070 40.800 0.002 0.000 1.200 74 D HN 0.232 nan 8.370 nan 0.000 0.429 75 V N 2.928 122.854 119.914 0.020 0.000 2.581 75 V HA 0.483 4.600 4.120 -0.004 0.000 0.303 75 V C 0.426 176.527 176.094 0.011 0.000 1.041 75 V CA -0.810 61.504 62.300 0.025 0.000 0.907 75 V CB 1.630 33.514 31.823 0.102 0.000 0.994 75 V HN 0.393 nan 8.190 nan 0.000 0.442 76 I N 1.022 121.585 120.570 -0.011 0.000 2.740 76 I HA 0.637 4.805 4.170 -0.004 0.000 0.303 76 I C -0.049 176.058 176.117 -0.016 0.000 1.044 76 I CA -0.646 60.650 61.300 -0.005 0.000 1.064 76 I CB 2.342 40.340 38.000 -0.004 0.000 1.249 76 I HN 0.497 nan 8.210 nan 0.000 0.433 77 N N 1.354 120.051 118.700 -0.005 0.000 2.273 77 N HA 0.096 4.833 4.740 -0.004 0.000 0.192 77 N C -0.350 175.155 175.510 -0.009 0.000 1.132 77 N CA -0.035 53.011 53.050 -0.007 0.000 0.887 77 N CB 0.711 39.202 38.487 0.006 0.000 1.048 77 N HN 0.814 nan 8.380 nan 0.000 0.490 78 S N -0.806 114.891 115.700 -0.004 0.000 2.569 78 S HA 0.393 4.860 4.470 -0.004 0.000 0.280 78 S C 0.757 175.357 174.600 0.000 0.000 1.111 78 S CA -0.812 57.386 58.200 -0.003 0.000 0.887 78 S CB 1.459 64.661 63.200 0.003 0.000 1.095 78 S HN 0.007 nan 8.310 nan 0.000 0.476 79 L N 0.817 122.041 121.223 0.002 0.000 2.054 79 L HA -0.233 4.105 4.340 -0.004 0.000 0.220 79 L C 1.920 178.799 176.870 0.016 0.000 1.081 79 L CA 1.912 56.758 54.840 0.010 0.000 0.780 79 L CB -0.767 41.299 42.059 0.013 0.000 0.893 79 L HN 0.697 nan 8.230 nan 0.000 0.438 80 D N -0.100 120.308 120.400 0.013 0.000 2.221 80 D HA -0.172 4.466 4.640 -0.004 0.000 0.204 80 D C 1.952 178.262 176.300 0.016 0.000 0.982 80 D CA 1.237 55.246 54.000 0.015 0.000 0.857 80 D CB -0.140 40.667 40.800 0.012 0.000 0.934 80 D HN 0.581 nan 8.370 nan 0.000 0.475 81 E N -0.029 120.180 120.200 0.015 0.000 2.435 81 E HA 0.053 4.400 4.350 -0.004 0.000 0.195 81 E C 2.115 178.727 176.600 0.020 0.000 1.029 81 E CA -0.073 56.337 56.400 0.016 0.000 0.865 81 E CB 0.235 29.943 29.700 0.013 0.000 0.833 81 E HN 0.317 nan 8.360 nan 0.000 0.510 82 I N 1.567 122.152 120.570 0.024 0.000 2.286 82 I HA -0.249 3.919 4.170 -0.004 0.000 0.248 82 I C 2.215 178.353 176.117 0.034 0.000 1.115 82 I CA 1.159 62.479 61.300 0.033 0.000 1.392 82 I CB -0.182 37.843 38.000 0.041 0.000 1.065 82 I HN 0.014 nan 8.210 nan 0.000 0.418 83 K N 0.820 121.238 120.400 0.030 0.000 2.283 83 K HA -0.132 4.185 4.320 -0.004 0.000 0.202 83 K C 1.444 178.056 176.600 0.020 0.000 1.048 83 K CA 0.983 57.286 56.287 0.026 0.000 0.948 83 K CB -0.052 32.462 32.500 0.024 0.000 0.742 83 K HN 0.441 nan 8.250 nan 0.000 0.458 84 E N 0.548 120.760 120.200 0.020 0.000 2.489 84 E HA 0.050 4.397 4.350 -0.004 0.000 0.193 84 E C -0.065 176.546 176.600 0.019 0.000 1.057 84 E CA -0.065 56.345 56.400 0.017 0.000 0.866 84 E CB 0.171 29.880 29.700 0.016 0.000 0.916 84 E HN 0.170 nan 8.360 nan 0.000 0.500 85 L N 1.713 122.950 121.223 0.024 0.000 2.371 85 L HA 0.147 4.485 4.340 -0.004 0.000 0.272 85 L C 0.737 177.623 176.870 0.026 0.000 1.124 85 L CA -0.625 54.232 54.840 0.028 0.000 0.816 85 L CB 1.019 43.100 42.059 0.036 0.000 1.129 85 L HN 0.040 nan 8.230 nan 0.000 0.448 86 S N 1.425 117.141 115.700 0.027 0.000 2.652 86 S HA 0.811 5.279 4.470 -0.004 0.000 0.270 86 S C 0.360 174.981 174.600 0.035 0.000 1.243 86 S CA 0.047 58.262 58.200 0.025 0.000 0.999 86 S CB 1.655 64.868 63.200 0.022 0.000 0.973 86 S HN 1.152 nan 8.310 nan 0.000 0.544 87 G N 0.813 109.632 108.800 0.031 0.000 2.584 87 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.229 87 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.229 87 G C -0.445 174.495 174.900 0.067 0.000 1.320 87 G CA -0.011 45.119 45.100 0.050 0.000 0.891 87 G HN 1.309 nan 8.290 nan 0.000 0.573 88 H N -0.282 118.775 119.070 -0.021 0.000 2.846 88 H HA 0.487 5.040 4.556 -0.004 0.000 0.278 88 H C 0.111 175.355 175.328 -0.140 0.000 1.117 88 H CA -0.535 55.447 56.048 -0.109 0.000 1.406 88 H CB 0.406 30.114 29.762 -0.090 0.000 1.445 88 H HN 0.409 nan 8.280 nan 0.000 0.469 89 V N 7.163 127.112 119.914 0.058 0.000 2.394 89 V HA 0.170 4.288 4.120 -0.004 0.000 0.282 89 V C -0.380 175.640 176.094 -0.124 0.000 1.031 89 V CA -0.372 61.940 62.300 0.019 0.000 0.881 89 V CB 0.675 32.532 31.823 0.056 0.000 0.982 89 V HN 0.575 nan 8.190 nan 0.000 0.451 90 F N 4.647 124.638 119.950 0.068 0.000 2.450 90 F HA 0.637 5.162 4.527 -0.003 0.000 0.332 90 F C 0.182 176.063 175.800 0.134 0.000 1.093 90 F CA -0.603 57.437 58.000 0.067 0.000 1.003 90 F CB 1.600 40.550 39.000 -0.085 0.000 1.151 90 F HN 0.235 nan 8.300 nan 0.000 0.474 91 I N 3.639 124.441 120.570 0.386 0.000 2.410 91 I HA 0.296 4.464 4.170 -0.004 0.000 0.286 91 I C -1.429 174.989 176.117 0.501 0.000 1.009 91 I CA -0.570 60.938 61.300 0.348 0.000 1.111 91 I CB 1.537 39.715 38.000 0.296 0.000 1.262 91 I HN 0.397 nan 8.210 nan 0.000 0.443 92 F N 6.288 126.337 119.950 0.164 0.000 2.612 92 F HA 0.758 5.282 4.527 -0.005 0.000 0.332 92 F C -0.027 175.758 175.800 -0.024 0.000 1.167 92 F CA -0.473 57.619 58.000 0.154 0.000 0.970 92 F CB 1.355 40.417 39.000 0.103 0.000 1.234 92 F HN 0.456 nan 8.300 nan 0.000 0.453 93 G N 2.320 110.772 108.800 -0.580 0.000 3.481 93 G HA2 0.548 4.506 3.960 -0.004 0.000 0.180 93 G HA3 0.548 4.506 3.960 -0.004 0.000 0.180 93 G C -0.254 174.327 174.900 -0.531 0.000 1.345 93 G CA -0.198 44.537 45.100 -0.609 0.000 1.104 93 G HN 1.433 nan 8.290 nan 0.000 0.749 94 G N -0.441 108.094 108.800 -0.441 0.000 2.258 94 G HA2 0.278 4.235 3.960 -0.004 0.000 0.182 94 G HA3 0.278 4.235 3.960 -0.004 0.000 0.182 94 G C 0.321 175.015 174.900 -0.344 0.000 1.790 94 G CA 0.770 45.650 45.100 -0.367 0.000 1.128 94 G HN 0.753 nan 8.290 nan 0.000 0.606 95 Q N 1.111 120.916 119.800 0.009 0.000 2.124 95 Q HA -0.322 4.015 4.340 -0.004 0.000 0.215 95 Q C 2.544 178.582 176.000 0.063 0.000 1.015 95 Q CA 3.745 59.640 55.803 0.153 0.000 0.890 95 Q CB -0.183 28.650 28.738 0.159 0.000 0.966 95 Q HN 0.948 nan 8.270 nan 0.000 0.412 96 T N -1.009 113.539 114.554 -0.010 0.000 2.915 96 T HA -0.126 4.221 4.350 -0.004 0.000 0.269 96 T C 1.756 176.431 174.700 -0.041 0.000 1.071 96 T CA 1.016 63.108 62.100 -0.014 0.000 1.132 96 T CB -0.277 68.579 68.868 -0.019 0.000 0.878 96 T HN 0.323 nan 8.240 nan 0.000 0.479 97 L N 0.183 121.329 121.223 -0.128 0.000 2.056 97 L HA 0.137 4.474 4.340 -0.004 0.000 0.207 97 L C 2.291 179.131 176.870 -0.049 0.000 1.078 97 L CA 1.371 56.126 54.840 -0.142 0.000 0.749 97 L CB -0.916 40.979 42.059 -0.273 0.000 0.901 97 L HN 0.344 nan 8.230 nan 0.000 0.433 98 Y N 0.157 120.494 120.300 0.063 0.000 2.181 98 Y HA -0.233 4.314 4.550 -0.005 0.000 0.288 98 Y C 2.505 178.365 175.900 -0.066 0.000 1.146 98 Y CA 1.277 59.407 58.100 0.050 0.000 1.164 98 Y CB -0.265 38.256 38.460 0.101 0.000 0.982 98 Y HN 0.302 nan 8.280 nan 0.000 0.515 99 E N 0.240 120.493 120.200 0.088 0.000 2.110 99 E HA -0.216 4.132 4.350 -0.004 0.000 0.193 99 E C 2.336 178.956 176.600 0.033 0.000 0.988 99 E CA 0.898 57.309 56.400 0.018 0.000 0.804 99 E CB -0.228 29.480 29.700 0.014 0.000 0.745 99 E HN 0.492 nan 8.360 nan 0.000 0.458 100 A N 0.511 123.356 122.820 0.043 0.000 1.968 100 A HA -0.076 4.241 4.320 -0.004 0.000 0.217 100 A C 1.998 179.620 177.584 0.063 0.000 1.169 100 A CA 1.011 53.071 52.037 0.039 0.000 0.638 100 A CB 0.063 19.076 19.000 0.022 0.000 0.812 100 A HN 0.089 nan 8.150 nan 0.000 0.446 101 M N -1.341 118.317 119.600 0.097 0.000 2.514 101 M HA 0.296 4.774 4.480 -0.004 0.000 0.258 101 M C 1.879 178.277 176.300 0.163 0.000 1.159 101 M CA 0.136 55.514 55.300 0.131 0.000 1.116 101 M CB -0.757 31.941 32.600 0.162 0.000 1.333 101 M HN 0.512 nan 8.290 nan 0.000 0.487 102 I N 1.993 122.652 120.570 0.148 0.000 2.248 102 I HA -0.337 3.831 4.170 -0.004 0.000 0.248 102 I C 1.625 177.905 176.117 0.272 0.000 1.107 102 I CA 1.866 63.272 61.300 0.176 0.000 1.373 102 I CB -0.093 37.926 38.000 0.032 0.000 1.055 102 I HN 0.318 nan 8.210 nan 0.000 0.418 103 D N -0.406 120.098 120.400 0.174 0.000 2.348 103 D HA -0.223 4.415 4.640 -0.004 0.000 0.216 103 D C 1.812 178.173 176.300 0.101 0.000 0.970 103 D CA 0.788 54.865 54.000 0.129 0.000 0.889 103 D CB -0.069 40.775 40.800 0.074 0.000 0.912 103 D HN 0.448 nan 8.370 nan 0.000 0.524 104 Q N 0.301 120.175 119.800 0.124 0.000 2.391 104 Q HA 0.111 4.448 4.340 -0.004 0.000 0.243 104 Q C 0.854 176.925 176.000 0.119 0.000 0.874 104 Q CA -0.027 55.833 55.803 0.095 0.000 0.950 104 Q CB 1.133 29.921 28.738 0.084 0.000 1.103 104 Q HN 0.318 nan 8.270 nan 0.000 0.544 105 V N -0.511 119.516 119.914 0.189 0.000 3.051 105 V HA 0.118 4.235 4.120 -0.004 0.000 0.306 105 V C 0.446 176.666 176.094 0.210 0.000 1.083 105 V CA -0.101 62.322 62.300 0.206 0.000 1.104 105 V CB 0.938 32.912 31.823 0.253 0.000 1.027 105 V HN 0.113 nan 8.190 nan 0.000 0.483 106 D N 1.479 121.976 120.400 0.161 0.000 2.249 106 D HA 0.101 4.738 4.640 -0.004 0.000 0.205 106 D C 0.284 176.724 176.300 0.232 0.000 0.962 106 D CA 1.469 55.546 54.000 0.127 0.000 0.860 106 D CB 0.180 41.014 40.800 0.056 0.000 0.955 106 D HN 1.015 nan 8.370 nan 0.000 0.505 107 D N -1.114 119.452 120.400 0.277 0.000 2.692 107 D HA 0.284 4.922 4.640 -0.004 0.000 0.290 107 D C -1.014 175.366 176.300 0.133 0.000 1.281 107 D CA -0.596 53.543 54.000 0.231 0.000 0.804 107 D CB 1.082 41.973 40.800 0.152 0.000 1.331 107 D HN -0.216 nan 8.370 nan 0.000 0.432 108 M N 0.390 119.955 119.600 -0.059 0.000 2.277 108 M HA 0.318 4.795 4.480 -0.004 0.000 0.282 108 M C -1.806 174.397 176.300 -0.162 0.000 1.074 108 M CA -0.581 54.645 55.300 -0.125 0.000 0.954 108 M CB 2.606 34.944 32.600 -0.437 0.000 1.672 108 M HN 0.352 nan 8.290 nan 0.000 0.471 109 Y N 3.816 124.195 120.300 0.132 0.000 2.342 109 Y HA 0.608 5.157 4.550 -0.002 0.000 0.338 109 Y C -0.331 175.587 175.900 0.029 0.000 0.965 109 Y CA -0.410 57.795 58.100 0.175 0.000 1.159 109 Y CB 1.060 39.649 38.460 0.216 0.000 1.157 109 Y HN 0.487 nan 8.280 nan 0.000 0.486 110 I N 3.139 123.743 120.570 0.056 0.000 2.418 110 I HA 0.283 4.451 4.170 -0.004 0.000 0.287 110 I C -0.434 175.630 176.117 -0.088 0.000 1.008 110 I CA -0.582 60.623 61.300 -0.158 0.000 1.104 110 I CB 1.939 39.725 38.000 -0.356 0.000 1.264 110 I HN 0.488 nan 8.210 nan 0.000 0.438 111 T N 5.921 120.406 114.554 -0.116 0.000 2.728 111 T HA 0.402 4.750 4.350 -0.004 0.000 0.296 111 T C -0.052 174.467 174.700 -0.302 0.000 0.940 111 T CA -0.339 61.629 62.100 -0.220 0.000 1.013 111 T CB 0.821 69.595 68.868 -0.157 0.000 0.912 111 T HN 0.178 nan 8.240 nan 0.000 0.484 112 V N 5.106 124.841 119.914 -0.298 0.000 2.513 112 V HA 0.504 4.621 4.120 -0.004 0.000 0.299 112 V C 0.022 176.027 176.094 -0.149 0.000 1.035 112 V CA -0.942 61.199 62.300 -0.265 0.000 0.889 112 V CB 1.743 33.455 31.823 -0.185 0.000 0.988 112 V HN 0.752 nan 8.190 nan 0.000 0.440 113 I N 2.914 123.422 120.570 -0.104 0.000 2.359 113 I HA 0.300 4.468 4.170 -0.004 0.000 0.294 113 I C 0.010 176.076 176.117 -0.084 0.000 0.987 113 I CA -0.117 61.119 61.300 -0.107 0.000 1.225 113 I CB 1.466 39.337 38.000 -0.214 0.000 1.366 113 I HN 0.598 nan 8.210 nan 0.000 0.466 114 D N 5.679 126.035 120.400 -0.073 0.000 2.402 114 D HA 0.542 5.179 4.640 -0.004 0.000 0.235 114 D C 0.112 176.361 176.300 -0.086 0.000 1.226 114 D CA 0.667 54.631 54.000 -0.060 0.000 0.918 114 D CB 0.061 40.835 40.800 -0.043 0.000 1.043 114 D HN 0.735 nan 8.370 nan 0.000 0.506 115 G N 2.295 111.032 108.800 -0.104 0.000 2.362 115 G HA2 0.131 4.088 3.960 -0.004 0.000 0.288 115 G HA3 0.131 4.088 3.960 -0.004 0.000 0.288 115 G C -1.426 173.354 174.900 -0.201 0.000 1.305 115 G CA -0.948 44.062 45.100 -0.150 0.000 0.910 115 G HN 0.273 nan 8.290 nan 0.000 0.518 116 K N -0.544 119.704 120.400 -0.252 0.000 2.422 116 K HA 0.695 5.012 4.320 -0.004 0.000 0.251 116 K C -1.476 174.944 176.600 -0.301 0.000 0.933 116 K CA -0.549 55.625 56.287 -0.188 0.000 0.798 116 K CB 2.127 34.586 32.500 -0.070 0.000 1.238 116 K HN 0.268 nan 8.250 nan 0.000 0.428 117 F N 0.820 120.772 119.950 0.004 0.000 2.575 117 F HA 0.279 4.803 4.527 -0.005 0.000 0.330 117 F C 1.620 177.385 175.800 -0.057 0.000 1.056 117 F CA -0.608 57.379 58.000 -0.022 0.000 0.964 117 F CB 1.207 40.192 39.000 -0.024 0.000 1.258 117 F HN 0.351 nan 8.300 nan 0.000 0.484 118 Q N 0.880 120.771 119.800 0.153 0.000 2.250 118 Q HA 0.164 4.501 4.340 -0.004 0.000 0.200 118 Q C 1.242 177.216 176.000 -0.044 0.000 0.941 118 Q CA 0.525 56.337 55.803 0.015 0.000 0.872 118 Q CB -0.397 28.314 28.738 -0.044 0.000 0.965 118 Q HN 0.871 nan 8.270 nan 0.000 0.480 119 G N 1.552 110.295 108.800 -0.094 0.000 2.939 119 G HA2 -0.083 3.875 3.960 -0.004 0.000 0.257 119 G HA3 -0.083 3.875 3.960 -0.004 0.000 0.257 119 G C -0.065 174.738 174.900 -0.162 0.000 1.259 119 G CA 0.010 45.019 45.100 -0.153 0.000 0.928 119 G HN 0.145 nan 8.290 nan 0.000 0.615 120 D N -1.268 119.037 120.400 -0.158 0.000 2.513 120 D HA 0.180 4.817 4.640 -0.004 0.000 0.222 120 D C 0.334 176.568 176.300 -0.110 0.000 1.210 120 D CA 0.219 54.181 54.000 -0.063 0.000 0.825 120 D CB 0.831 41.647 40.800 0.026 0.000 1.037 120 D HN 0.181 nan 8.370 nan 0.000 0.506 121 T N 0.312 114.650 114.554 -0.359 0.000 2.829 121 T HA 0.532 4.879 4.350 -0.004 0.000 0.280 121 T C -0.931 173.527 174.700 -0.404 0.000 0.999 121 T CA -0.355 61.625 62.100 -0.198 0.000 0.983 121 T CB 1.029 69.851 68.868 -0.077 0.000 0.968 121 T HN -0.209 nan 8.240 nan 0.000 0.446 122 F N 2.414 122.419 119.950 0.090 0.000 2.529 122 F HA 0.513 5.038 4.527 -0.004 0.000 0.320 122 F C -0.093 175.799 175.800 0.153 0.000 1.118 122 F CA -1.218 56.841 58.000 0.099 0.000 0.915 122 F CB 1.159 40.184 39.000 0.041 0.000 1.161 122 F HN 0.481 nan 8.300 nan 0.000 0.445 123 F N 6.421 126.451 119.950 0.134 0.000 2.572 123 F HA 0.235 4.760 4.527 -0.004 0.000 0.370 123 F C -1.795 174.063 175.800 0.097 0.000 1.103 123 F CA -2.106 55.937 58.000 0.072 0.000 1.286 123 F CB 0.335 39.297 39.000 -0.064 0.000 1.105 123 F HN 0.209 nan 8.300 nan 0.000 0.583 124 P HA 0.090 nan 4.420 nan 0.000 0.269 124 P C -2.731 174.488 177.300 -0.134 0.000 1.209 124 P CA -1.152 61.756 63.100 -0.320 0.000 0.776 124 P CB -0.162 31.330 31.700 -0.347 0.000 0.876 125 P HA 0.082 nan 4.420 nan 0.000 0.266 125 P C -1.002 176.373 177.300 0.125 0.000 1.195 125 P CA 0.619 63.713 63.100 -0.010 0.000 0.768 125 P CB -0.188 31.482 31.700 -0.051 0.000 0.838 126 Y N -1.086 119.233 120.300 0.032 0.000 2.504 126 Y HA 0.767 5.313 4.550 -0.007 0.000 0.344 126 Y C -0.423 175.538 175.900 0.101 0.000 1.023 126 Y CA -1.227 56.934 58.100 0.101 0.000 1.020 126 Y CB 0.960 39.341 38.460 -0.133 0.000 1.282 126 Y HN 0.433 nan 8.280 nan 0.000 0.454 127 T N -0.284 114.429 114.554 0.266 0.000 2.916 127 T HA 0.362 4.709 4.350 -0.004 0.000 0.292 127 T C 0.439 175.268 174.700 0.215 0.000 1.055 127 T CA -0.641 61.451 62.100 -0.014 0.000 1.009 127 T CB 0.846 69.500 68.868 -0.357 0.000 1.118 127 T HN 0.981 nan 8.240 nan 0.000 0.497 128 F N -0.040 120.031 119.950 0.202 0.000 2.346 128 F HA -0.038 4.483 4.527 -0.011 0.000 0.301 128 F C 2.002 177.869 175.800 0.112 0.000 1.070 128 F CA 1.070 59.169 58.000 0.165 0.000 1.407 128 F CB -0.538 38.524 39.000 0.103 0.000 1.072 128 F HN 0.803 nan 8.300 nan 0.000 0.543 129 E N 0.965 121.263 120.200 0.163 0.000 2.070 129 E HA -0.266 4.082 4.350 -0.004 0.000 0.197 129 E C 1.290 177.936 176.600 0.077 0.000 1.004 129 E CA 2.172 58.654 56.400 0.137 0.000 0.805 129 E CB -0.145 29.536 29.700 -0.032 0.000 0.744 129 E HN 0.582 nan 8.360 nan 0.000 0.451 130 D N -2.060 118.345 120.400 0.009 0.000 2.454 130 D HA 0.062 4.699 4.640 -0.004 0.000 0.219 130 D C -0.329 175.628 176.300 -0.571 0.000 1.081 130 D CA 0.183 53.992 54.000 -0.318 0.000 0.867 130 D CB 0.301 40.831 40.800 -0.450 0.000 1.054 130 D HN 0.122 nan 8.370 nan 0.000 0.500 131 W N 1.358 122.721 121.300 0.105 0.000 2.799 131 W HA 0.483 5.147 4.660 0.007 0.000 0.349 131 W C 0.198 176.772 176.519 0.091 0.000 1.100 131 W CA -0.747 56.648 57.345 0.083 0.000 1.174 131 W CB 1.800 31.325 29.460 0.108 0.000 1.427 131 W HN -0.399 nan 8.180 nan 0.000 0.547 132 E N 0.604 120.973 120.200 0.282 0.000 2.317 132 E HA 0.460 4.807 4.350 -0.004 0.000 0.270 132 E C -1.537 175.127 176.600 0.107 0.000 0.885 132 E CA -0.794 55.702 56.400 0.160 0.000 0.760 132 E CB 2.666 32.413 29.700 0.079 0.000 1.227 132 E HN 0.249 nan 8.360 nan 0.000 0.434 133 V N 4.310 124.274 119.914 0.083 0.000 2.389 133 V HA 0.044 4.161 4.120 -0.004 0.000 0.264 133 V C 1.302 177.409 176.094 0.022 0.000 1.049 133 V CA 0.043 62.372 62.300 0.048 0.000 0.932 133 V CB 1.072 32.937 31.823 0.070 0.000 1.011 133 V HN 0.695 nan 8.190 nan 0.000 0.475 134 E N 3.017 123.200 120.200 -0.029 0.000 2.250 134 E HA 0.014 4.362 4.350 -0.004 0.000 0.192 134 E C 0.693 177.356 176.600 0.105 0.000 0.986 134 E CA 0.698 57.112 56.400 0.023 0.000 0.849 134 E CB 0.699 30.379 29.700 -0.034 0.000 0.797 134 E HN 0.707 nan 8.360 nan 0.000 0.482 135 S N -0.887 114.883 115.700 0.117 0.000 2.542 135 S HA 0.411 4.878 4.470 -0.004 0.000 0.276 135 S C -1.566 173.112 174.600 0.131 0.000 1.148 135 S CA -0.435 57.852 58.200 0.146 0.000 0.886 135 S CB 1.665 64.989 63.200 0.206 0.000 1.109 135 S HN -0.044 nan 8.310 nan 0.000 0.458 136 S N 2.777 118.540 115.700 0.106 0.000 2.706 136 S HA 0.623 5.090 4.470 -0.004 0.000 0.270 136 S C -1.793 172.851 174.600 0.074 0.000 1.163 136 S CA -0.362 57.889 58.200 0.086 0.000 1.042 136 S CB 0.835 64.071 63.200 0.060 0.000 1.079 136 S HN 0.923 nan 8.310 nan 0.000 0.474 137 V N 4.582 124.552 119.914 0.095 0.000 2.577 137 V HA 0.481 4.599 4.120 -0.004 0.000 0.303 137 V C 0.028 176.159 176.094 0.061 0.000 1.042 137 V CA -0.834 61.520 62.300 0.091 0.000 0.872 137 V CB 1.786 33.684 31.823 0.127 0.000 0.998 137 V HN 0.889 nan 8.190 nan 0.000 0.423 138 E N 3.058 123.253 120.200 -0.008 0.000 2.290 138 E HA 0.440 4.788 4.350 -0.004 0.000 0.277 138 E C 0.492 177.008 176.600 -0.141 0.000 1.035 138 E CA -0.216 56.120 56.400 -0.108 0.000 0.873 138 E CB 1.159 30.807 29.700 -0.086 0.000 1.029 138 E HN 0.882 nan 8.360 nan 0.000 0.419 139 G N 3.525 112.063 108.800 -0.436 0.000 2.527 139 G HA2 0.003 3.961 3.960 -0.004 0.000 0.248 139 G HA3 0.003 3.961 3.960 -0.004 0.000 0.248 139 G C -0.401 174.333 174.900 -0.276 0.000 1.231 139 G CA -0.434 44.401 45.100 -0.441 0.000 0.838 139 G HN 0.619 nan 8.290 nan 0.000 0.570 140 Q N 0.259 120.062 119.800 0.004 0.000 2.286 140 Q HA 0.187 4.525 4.340 -0.004 0.000 0.265 140 Q C 0.253 176.317 176.000 0.106 0.000 1.080 140 Q CA -0.042 55.789 55.803 0.047 0.000 0.906 140 Q CB 0.467 29.247 28.738 0.070 0.000 1.227 140 Q HN 0.379 nan 8.270 nan 0.000 0.409 141 L N 4.322 125.585 121.223 0.067 0.000 2.410 141 L HA 0.196 4.534 4.340 -0.004 0.000 0.273 141 L C -0.095 176.811 176.870 0.060 0.000 1.152 141 L CA 0.076 54.965 54.840 0.082 0.000 0.855 141 L CB 0.046 42.136 42.059 0.052 0.000 1.129 141 L HN 0.779 nan 8.230 nan 0.000 0.463 142 D N -0.148 120.288 120.400 0.060 0.000 3.103 142 D HA 0.113 4.750 4.640 -0.004 0.000 0.337 142 D C 0.305 176.627 176.300 0.037 0.000 1.356 142 D CA -0.695 53.330 54.000 0.041 0.000 0.951 142 D CB 0.487 41.309 40.800 0.038 0.000 1.438 142 D HN 0.303 nan 8.370 nan 0.000 0.562 143 E N -0.226 119.992 120.200 0.029 0.000 2.085 143 E HA -0.130 4.217 4.350 -0.004 0.000 0.194 143 E C 1.443 178.060 176.600 0.029 0.000 0.994 143 E CA 1.310 57.725 56.400 0.026 0.000 0.801 143 E CB -0.031 29.681 29.700 0.021 0.000 0.743 143 E HN 0.298 nan 8.360 nan 0.000 0.453 144 K N 0.140 120.558 120.400 0.031 0.000 2.116 144 K HA 0.041 4.359 4.320 -0.004 0.000 0.203 144 K C 0.203 176.818 176.600 0.026 0.000 1.052 144 K CA 0.563 56.869 56.287 0.031 0.000 0.952 144 K CB 0.214 32.733 32.500 0.031 0.000 0.729 144 K HN 0.053 nan 8.250 nan 0.000 0.446 145 N N 0.895 119.617 118.700 0.036 0.000 2.518 145 N HA 0.060 4.797 4.740 -0.004 0.000 0.254 145 N C -0.195 175.348 175.510 0.056 0.000 0.979 145 N CA 0.042 53.110 53.050 0.030 0.000 0.930 145 N CB 1.910 40.440 38.487 0.072 0.000 1.152 145 N HN 0.108 nan 8.380 nan 0.000 0.505 146 T N -2.100 112.475 114.554 0.035 0.000 3.004 146 T HA 0.314 4.661 4.350 -0.004 0.000 0.266 146 T C 0.641 175.363 174.700 0.036 0.000 0.986 146 T CA 0.057 62.181 62.100 0.040 0.000 0.902 146 T CB 0.202 69.088 68.868 0.029 0.000 1.118 146 T HN 0.228 nan 8.240 nan 0.000 0.522 147 I N 3.085 123.671 120.570 0.026 0.000 2.365 147 I HA 0.405 4.573 4.170 -0.004 0.000 0.291 147 I C -2.560 173.619 176.117 0.103 0.000 1.004 147 I CA -2.859 58.449 61.300 0.014 0.000 1.311 147 I CB 1.281 39.255 38.000 -0.043 0.000 1.401 147 I HN -0.098 nan 8.210 nan 0.000 0.491 148 P HA 0.090 nan 4.420 nan 0.000 0.267 148 P C -1.169 176.179 177.300 0.079 0.000 1.205 148 P CA 0.408 63.548 63.100 0.067 0.000 0.765 148 P CB 0.352 32.046 31.700 -0.010 0.000 0.828 149 H N -0.448 118.521 119.070 -0.168 0.000 3.046 149 H HA 0.562 5.115 4.556 -0.004 0.000 0.361 149 H C -1.401 173.723 175.328 -0.340 0.000 1.235 149 H CA -0.856 55.026 56.048 -0.277 0.000 1.146 149 H CB 0.661 30.209 29.762 -0.356 0.000 1.859 149 H HN 0.127 nan 8.280 nan 0.000 0.548 150 T N 2.294 116.615 114.554 -0.387 0.000 2.863 150 T HA 0.407 4.755 4.350 -0.004 0.000 0.285 150 T C -0.517 173.890 174.700 -0.488 0.000 1.009 150 T CA -0.540 61.342 62.100 -0.364 0.000 0.989 150 T CB 0.726 69.497 68.868 -0.162 0.000 1.004 150 T HN 0.321 nan 8.240 nan 0.000 0.455 151 F N 3.056 122.940 119.950 -0.110 0.000 2.390 151 F HA 0.420 4.944 4.527 -0.005 0.000 0.361 151 F C 0.352 176.139 175.800 -0.022 0.000 1.124 151 F CA -0.991 56.943 58.000 -0.109 0.000 1.149 151 F CB 0.135 38.988 39.000 -0.245 0.000 1.160 151 F HN 0.183 nan 8.300 nan 0.000 0.501 152 L N 3.502 124.798 121.223 0.122 0.000 2.357 152 L HA 0.449 4.786 4.340 -0.004 0.000 0.273 152 L C -0.524 176.442 176.870 0.159 0.000 1.080 152 L CA -0.844 54.058 54.840 0.104 0.000 0.803 152 L CB 1.075 43.145 42.059 0.019 0.000 1.174 152 L HN 0.515 nan 8.230 nan 0.000 0.443 153 H N 3.377 122.444 119.070 -0.005 0.000 2.800 153 H HA 0.567 5.122 4.556 -0.002 0.000 0.322 153 H C -1.420 173.845 175.328 -0.105 0.000 0.979 153 H CA -0.471 55.484 56.048 -0.155 0.000 1.277 153 H CB 0.804 30.486 29.762 -0.133 0.000 1.484 153 H HN 0.426 nan 8.280 nan 0.000 0.512 154 L N 5.478 126.467 121.223 -0.391 0.000 2.334 154 L HA 0.597 4.935 4.340 -0.004 0.000 0.276 154 L C -0.315 176.433 176.870 -0.203 0.000 1.014 154 L CA -1.515 53.182 54.840 -0.238 0.000 0.815 154 L CB 1.907 43.881 42.059 -0.140 0.000 1.268 154 L HN 0.471 nan 8.230 nan 0.000 0.428 155 V N -0.129 119.779 119.914 -0.010 0.000 2.604 155 V HA 0.530 4.648 4.120 -0.004 0.000 0.305 155 V C -0.049 176.163 176.094 0.196 0.000 1.043 155 V CA -0.976 61.366 62.300 0.070 0.000 0.888 155 V CB 1.669 33.451 31.823 -0.068 0.000 0.995 155 V HN 0.852 nan 8.190 nan 0.000 0.429 156 R N 3.387 123.922 120.500 0.058 0.000 2.570 156 R HA 0.207 4.544 4.340 -0.004 0.000 0.277 156 R C 0.063 176.214 176.300 -0.248 0.000 1.039 156 R CA -0.239 55.600 56.100 -0.436 0.000 1.065 156 R CB 0.397 30.369 30.300 -0.546 0.000 0.964 156 R HN 0.817 nan 8.270 nan 0.000 0.428 157 R N 4.399 124.725 120.500 -0.290 0.000 2.351 157 R HA 0.061 4.399 4.340 -0.004 0.000 0.318 157 R C -0.266 175.953 176.300 -0.135 0.000 1.055 157 R CA 0.274 56.286 56.100 -0.148 0.000 0.968 157 R CB 0.651 30.886 30.300 -0.108 0.000 0.974 157 R HN 0.426 nan 8.270 nan 0.000 0.439 158 K N 1.689 122.037 120.400 -0.087 0.000 2.138 158 K HA 0.454 4.772 4.320 -0.004 0.000 0.263 158 K C 0.385 176.957 176.600 -0.047 0.000 0.965 158 K CA -0.337 55.910 56.287 -0.067 0.000 0.868 158 K CB 1.820 34.289 32.500 -0.051 0.000 1.083 158 K HN 0.762 nan 8.250 nan 0.000 0.443 159 G N 0.000 108.775 108.800 -0.042 0.000 5.446 159 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 159 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 159 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925