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 1ti8_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGLIDG WYGFRHQNAQ GEGTAADYKS TQSAIDQITG DATA SEQUENCE KLNRLIEKTN QQFELIDNEF TEVEKQIGNV INWTRDSMTE VWSYNAELLV DATA SEQUENCE AMENQHTIDL TDSEMNKLYE RVKRQLRENA EEDGTGCFEI FHKcDDDcMA DATA SEQUENCE SIRNNTYDHS RYREEA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.963 174.900 0.105 0.000 0.946 1 G CA 0.000 45.149 45.100 0.082 0.000 0.502 2 L N 1.058 122.353 121.223 0.120 0.000 2.270 2 L HA -0.101 4.239 4.340 -0.000 0.000 0.217 2 L C 1.961 178.748 176.870 -0.138 0.000 1.107 2 L CA 1.322 56.157 54.840 -0.009 0.000 0.772 2 L CB -0.248 41.775 42.059 -0.059 0.000 0.902 2 L HN 0.549 nan 8.230 nan 0.000 0.439 3 F N -0.671 119.292 119.950 0.021 0.000 2.727 3 F HA 0.248 4.775 4.527 -0.000 0.000 0.302 3 F C 1.892 177.728 175.800 0.061 0.000 1.097 3 F CA 0.407 58.429 58.000 0.037 0.000 1.330 3 F CB -0.275 38.743 39.000 0.031 0.000 1.084 3 F HN 0.105 nan 8.300 nan 0.000 0.578 4 G N 0.374 109.275 108.800 0.168 0.000 2.180 4 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.263 4 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.263 4 G C 1.172 176.153 174.900 0.136 0.000 0.989 4 G CA 0.593 45.781 45.100 0.148 0.000 0.692 4 G HN 0.590 nan 8.290 nan 0.000 0.526 5 A N -0.199 122.640 122.820 0.032 0.000 1.974 5 A HA 0.644 4.964 4.320 -0.000 0.000 0.219 5 A C 1.282 178.654 177.584 -0.353 0.000 1.479 5 A CA 0.721 52.558 52.037 -0.333 0.000 0.615 5 A CB -0.092 18.801 19.000 -0.179 0.000 1.130 5 A HN 0.698 nan 8.150 nan 0.000 0.497 6 I N 0.098 120.556 120.570 -0.187 0.000 2.683 6 I HA 0.224 4.394 4.170 -0.000 0.000 0.286 6 I C 1.208 177.251 176.117 -0.124 0.000 1.175 6 I CA 0.778 61.980 61.300 -0.164 0.000 1.429 6 I CB 0.605 38.547 38.000 -0.097 0.000 1.371 6 I HN 0.728 nan 8.210 nan 0.000 0.569 7 A N 4.267 127.005 122.820 -0.137 0.000 2.869 7 A HA -0.130 4.190 4.320 -0.000 0.000 0.280 7 A C 0.661 178.202 177.584 -0.072 0.000 1.458 7 A CA 0.960 52.941 52.037 -0.092 0.000 0.776 7 A CB -2.056 16.905 19.000 -0.064 0.000 1.028 7 A HN 1.102 nan 8.150 nan 0.000 0.547 8 G N -1.345 107.389 108.800 -0.110 0.000 3.418 8 G HA2 0.532 4.491 3.960 -0.000 0.000 0.179 8 G HA3 0.532 4.491 3.960 -0.000 0.000 0.179 8 G C 0.459 175.334 174.900 -0.042 0.000 1.212 8 G CA 0.125 45.192 45.100 -0.055 0.000 0.935 8 G HN 1.311 nan 8.290 nan 0.000 0.716 9 F N 0.966 120.881 119.950 -0.058 0.000 2.802 9 F HA 0.490 5.017 4.527 -0.000 0.000 0.302 9 F C -0.047 175.716 175.800 -0.062 0.000 1.211 9 F CA -0.553 57.408 58.000 -0.066 0.000 1.431 9 F CB -0.001 38.940 39.000 -0.099 0.000 1.114 9 F HN -0.189 nan 8.300 nan 0.000 0.567 10 I N 1.741 122.090 120.570 -0.368 0.000 2.466 10 I HA 0.172 4.342 4.170 -0.000 0.000 0.279 10 I C 0.761 176.767 176.117 -0.184 0.000 1.033 10 I CA -0.657 60.462 61.300 -0.301 0.000 1.123 10 I CB 1.304 39.025 38.000 -0.465 0.000 1.237 10 I HN 0.082 nan 8.210 nan 0.000 0.460 11 E N 4.518 124.672 120.200 -0.078 0.000 2.012 11 E HA -0.176 4.174 4.350 -0.000 0.000 0.211 11 E C 0.568 177.119 176.600 -0.082 0.000 1.029 11 E CA 1.700 58.071 56.400 -0.049 0.000 0.867 11 E CB 0.100 29.800 29.700 0.001 0.000 0.790 11 E HN 0.763 nan 8.360 nan 0.000 0.482 12 N N -0.175 118.476 118.700 -0.082 0.000 2.890 12 N HA 0.363 5.103 4.740 -0.000 0.000 0.317 12 N C 0.143 175.531 175.510 -0.203 0.000 1.355 12 N CA -0.290 52.699 53.050 -0.103 0.000 0.803 12 N CB 1.146 39.612 38.487 -0.035 0.000 1.465 12 N HN 0.071 nan 8.380 nan 0.000 0.591 13 G N -1.594 107.084 108.800 -0.203 0.000 2.552 13 G HA2 0.490 4.449 3.960 -0.000 0.000 0.318 13 G HA3 0.490 4.449 3.960 -0.000 0.000 0.318 13 G C -1.206 173.606 174.900 -0.146 0.000 1.240 13 G CA -0.692 44.205 45.100 -0.339 0.000 1.002 13 G HN 0.433 nan 8.290 nan 0.000 0.493 14 W N 0.540 121.793 121.300 -0.078 0.000 2.314 14 W HA 0.430 5.090 4.660 -0.000 0.000 0.310 14 W C 0.676 177.150 176.519 -0.075 0.000 1.075 14 W CA -0.991 56.318 57.345 -0.060 0.000 1.253 14 W CB 0.830 30.266 29.460 -0.040 0.000 1.238 14 W HN 0.724 nan 8.180 nan 0.000 0.440 15 E N 1.256 121.545 120.200 0.149 0.000 2.478 15 E HA -0.040 4.310 4.350 -0.000 0.000 0.198 15 E C 1.814 178.441 176.600 0.045 0.000 1.046 15 E CA 0.478 56.909 56.400 0.051 0.000 0.870 15 E CB 0.307 30.022 29.700 0.024 0.000 0.818 15 E HN 0.631 nan 8.360 nan 0.000 0.527 16 G N 0.518 109.362 108.800 0.074 0.000 3.020 16 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.217 16 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.217 16 G C 0.734 175.666 174.900 0.054 0.000 1.144 16 G CA -0.332 44.789 45.100 0.035 0.000 0.760 16 G HN 0.106 nan 8.290 nan 0.000 0.548 17 L N 3.060 124.351 121.223 0.112 0.000 2.672 17 L HA 0.280 4.620 4.340 -0.000 0.000 0.238 17 L C 1.576 178.482 176.870 0.060 0.000 1.392 17 L CA -0.454 54.463 54.840 0.128 0.000 1.238 17 L CB -0.580 41.626 42.059 0.245 0.000 1.548 17 L HN 0.256 nan 8.230 nan 0.000 0.423 18 I N -2.417 118.177 120.570 0.039 0.000 3.680 18 I HA -0.000 4.170 4.170 -0.000 0.000 0.306 18 I C 1.210 177.355 176.117 0.047 0.000 1.260 18 I CA 0.621 61.933 61.300 0.019 0.000 1.201 18 I CB -0.877 37.130 38.000 0.010 0.000 1.009 18 I HN 0.402 nan 8.210 nan 0.000 0.467 19 D N 1.431 121.876 120.400 0.075 0.000 2.201 19 D HA 0.096 4.736 4.640 -0.000 0.000 0.209 19 D C 1.032 177.416 176.300 0.139 0.000 0.961 19 D CA 1.252 55.315 54.000 0.104 0.000 0.861 19 D CB 1.069 41.939 40.800 0.117 0.000 0.997 19 D HN 0.466 nan 8.370 nan 0.000 0.486 20 G N -1.506 107.379 108.800 0.143 0.000 2.870 20 G HA2 0.289 4.249 3.960 -0.000 0.000 0.299 20 G HA3 0.289 4.249 3.960 -0.000 0.000 0.299 20 G C -0.607 174.397 174.900 0.173 0.000 1.324 20 G CA -0.399 44.823 45.100 0.204 0.000 0.808 20 G HN 0.092 nan 8.290 nan 0.000 0.535 21 W N -0.628 120.587 121.300 -0.142 0.000 2.525 21 W HA 0.349 5.009 4.660 -0.000 0.000 0.288 21 W C 0.428 176.556 176.519 -0.653 0.000 1.200 21 W CA 0.676 57.766 57.345 -0.425 0.000 1.349 21 W CB -0.201 28.944 29.460 -0.526 0.000 1.102 21 W HN 0.332 nan 8.180 nan 0.000 0.558 22 Y N -0.963 119.416 120.300 0.131 0.000 2.675 22 Y HA 0.772 5.322 4.550 -0.000 0.000 0.328 22 Y C 0.811 176.691 175.900 -0.033 0.000 1.092 22 Y CA -0.970 57.112 58.100 -0.030 0.000 1.190 22 Y CB 1.140 39.544 38.460 -0.093 0.000 1.350 22 Y HN -0.182 nan 8.280 nan 0.000 0.525 23 G N -0.378 108.436 108.800 0.024 0.000 2.328 23 G HA2 0.456 4.415 3.960 -0.000 0.000 0.295 23 G HA3 0.456 4.415 3.960 -0.000 0.000 0.295 23 G C -2.388 172.470 174.900 -0.069 0.000 1.413 23 G CA -1.106 43.992 45.100 -0.003 0.000 0.817 23 G HN 0.276 nan 8.290 nan 0.000 0.546 24 F N 0.063 120.205 119.950 0.319 0.000 2.443 24 F HA 0.781 5.307 4.527 -0.000 0.000 0.335 24 F C 0.697 176.651 175.800 0.257 0.000 1.104 24 F CA -0.734 57.447 58.000 0.302 0.000 1.013 24 F CB 2.389 41.489 39.000 0.167 0.000 1.136 24 F HN 0.400 nan 8.300 nan 0.000 0.470 25 R N 3.657 124.388 120.500 0.384 0.000 2.422 25 R HA 0.286 4.626 4.340 -0.000 0.000 0.307 25 R C -1.012 175.370 176.300 0.138 0.000 1.004 25 R CA -0.558 55.561 56.100 0.032 0.000 0.882 25 R CB 0.425 30.363 30.300 -0.602 0.000 1.164 25 R HN 0.854 nan 8.270 nan 0.000 0.489 26 H N 1.929 121.019 119.070 0.032 0.000 2.615 26 H HA 0.323 4.879 4.556 -0.000 0.000 0.346 26 H C -1.253 174.070 175.328 -0.008 0.000 1.200 26 H CA -0.952 55.114 56.048 0.030 0.000 1.264 26 H CB 1.914 31.691 29.762 0.024 0.000 1.699 26 H HN 0.592 nan 8.280 nan 0.000 0.567 27 Q N 2.091 121.882 119.800 -0.015 0.000 3.484 27 Q HA 0.130 4.470 4.340 -0.000 0.000 0.255 27 Q C -0.887 175.124 176.000 0.018 0.000 0.909 27 Q CA -0.653 55.104 55.803 -0.077 0.000 0.774 27 Q CB 0.474 29.176 28.738 -0.060 0.000 1.431 27 Q HN 0.816 nan 8.270 nan 0.000 0.423 28 N N 0.128 118.886 118.700 0.097 0.000 2.379 28 N HA 0.205 4.945 4.740 -0.000 0.000 0.260 28 N C 0.948 176.480 175.510 0.036 0.000 1.254 28 N CA 0.626 53.729 53.050 0.089 0.000 0.958 28 N CB 0.794 39.368 38.487 0.146 0.000 1.208 28 N HN 0.310 nan 8.380 nan 0.000 0.532 29 A N 0.884 123.718 122.820 0.024 0.000 1.879 29 A HA -0.336 3.984 4.320 -0.000 0.000 0.222 29 A C 1.998 179.586 177.584 0.007 0.000 1.368 29 A CA 2.535 54.578 52.037 0.009 0.000 0.707 29 A CB -1.410 17.596 19.000 0.010 0.000 0.846 29 A HN 0.875 nan 8.150 nan 0.000 0.468 30 Q N -0.940 118.870 119.800 0.016 0.000 1.353 30 Q HA 0.226 4.565 4.340 -0.000 0.000 0.634 30 Q C 1.210 177.210 176.000 -0.001 0.000 0.941 30 Q CA 0.798 56.607 55.803 0.010 0.000 0.895 30 Q CB -0.541 28.209 28.738 0.020 0.000 0.930 30 Q HN 0.682 nan 8.270 nan 0.000 0.338 31 G N -0.826 107.975 108.800 0.002 0.000 2.644 31 G HA2 0.386 4.346 3.960 -0.000 0.000 0.307 31 G HA3 0.386 4.346 3.960 -0.000 0.000 0.307 31 G C -0.867 173.983 174.900 -0.083 0.000 1.250 31 G CA -0.543 44.536 45.100 -0.033 0.000 0.996 31 G HN 0.249 nan 8.290 nan 0.000 0.489 32 E N -1.177 118.918 120.200 -0.175 0.000 4.569 32 E HA 0.562 4.912 4.350 -0.000 0.000 0.455 32 E C 0.354 176.636 176.600 -0.530 0.000 1.200 32 E CA 0.253 56.410 56.400 -0.406 0.000 2.838 32 E CB 0.586 30.101 29.700 -0.309 0.000 1.844 32 E HN 0.852 nan 8.360 nan 0.000 0.714 33 G N -0.944 107.520 108.800 -0.561 0.000 2.368 33 G HA2 0.234 4.193 3.960 -0.000 0.000 0.301 33 G HA3 0.234 4.193 3.960 -0.000 0.000 0.301 33 G C -1.348 173.479 174.900 -0.120 0.000 1.640 33 G CA -0.776 44.187 45.100 -0.228 0.000 0.941 33 G HN 0.256 nan 8.290 nan 0.000 0.695 34 T N 0.764 115.310 114.554 -0.013 0.000 3.008 34 T HA 0.718 5.068 4.350 -0.000 0.000 0.328 34 T C 0.035 174.798 174.700 0.105 0.000 1.020 34 T CA 0.333 62.434 62.100 0.002 0.000 1.043 34 T CB 1.171 69.949 68.868 -0.150 0.000 1.010 34 T HN 1.593 nan 8.240 nan 0.000 0.466 35 A N 2.486 125.429 122.820 0.206 0.000 2.331 35 A HA 0.922 5.242 4.320 -0.000 0.000 0.320 35 A C 0.345 178.096 177.584 0.277 0.000 1.138 35 A CA -0.829 51.340 52.037 0.220 0.000 0.790 35 A CB 0.842 19.970 19.000 0.214 0.000 1.206 35 A HN 0.974 nan 8.150 nan 0.000 0.470 36 A N 1.541 124.498 122.820 0.228 0.000 2.386 36 A HA 0.483 4.803 4.320 -0.000 0.000 0.248 36 A C -0.117 177.626 177.584 0.264 0.000 1.082 36 A CA 0.019 52.192 52.037 0.227 0.000 0.789 36 A CB 0.092 19.210 19.000 0.197 0.000 1.025 36 A HN 0.818 nan 8.150 nan 0.000 0.490 37 D N 0.257 120.792 120.400 0.226 0.000 2.412 37 D HA 0.257 4.897 4.640 -0.000 0.000 0.224 37 D C 0.533 176.981 176.300 0.246 0.000 1.093 37 D CA -0.310 53.846 54.000 0.260 0.000 0.850 37 D CB 0.178 41.050 40.800 0.120 0.000 1.046 37 D HN 0.465 nan 8.370 nan 0.000 0.507 38 Y N 4.587 124.970 120.300 0.138 0.000 2.128 38 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 38 Y C 2.002 177.941 175.900 0.065 0.000 1.154 38 Y CA 1.960 60.117 58.100 0.095 0.000 1.149 38 Y CB -0.025 38.480 38.460 0.076 0.000 0.976 38 Y HN 0.364 nan 8.280 nan 0.000 0.505 39 K N 0.646 121.138 120.400 0.152 0.000 1.980 39 K HA -0.252 4.067 4.320 -0.000 0.000 0.223 39 K C 2.419 178.963 176.600 -0.093 0.000 1.052 39 K CA 2.714 59.020 56.287 0.031 0.000 0.974 39 K CB -1.148 31.402 32.500 0.083 0.000 0.734 39 K HN 0.476 nan 8.250 nan 0.000 0.447 40 S N -0.807 114.849 115.700 -0.073 0.000 2.359 40 S HA -0.208 4.262 4.470 -0.000 0.000 0.223 40 S C 2.171 176.718 174.600 -0.088 0.000 1.039 40 S CA 2.023 60.121 58.200 -0.170 0.000 1.042 40 S CB -1.393 61.595 63.200 -0.355 0.000 0.915 40 S HN 0.451 nan 8.310 nan 0.000 0.439 41 T N 1.832 116.425 114.554 0.065 0.000 2.624 41 T HA -0.204 4.145 4.350 -0.000 0.000 0.268 41 T C 2.017 176.491 174.700 -0.377 0.000 1.041 41 T CA 2.022 64.099 62.100 -0.037 0.000 1.159 41 T CB -0.636 68.247 68.868 0.025 0.000 0.863 41 T HN 0.423 nan 8.240 nan 0.000 0.434 42 Q N 0.669 120.211 119.800 -0.431 0.000 2.124 42 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 42 Q C 2.510 178.306 176.000 -0.339 0.000 0.977 42 Q CA 1.571 57.099 55.803 -0.459 0.000 0.850 42 Q CB -0.804 27.569 28.738 -0.607 0.000 0.901 42 Q HN 0.451 nan 8.270 nan 0.000 0.429 43 S N -0.839 114.696 115.700 -0.275 0.000 2.359 43 S HA -0.206 4.264 4.470 -0.000 0.000 0.224 43 S C 1.780 176.230 174.600 -0.249 0.000 1.035 43 S CA 1.418 59.489 58.200 -0.216 0.000 1.018 43 S CB -0.468 62.624 63.200 -0.180 0.000 0.876 43 S HN 0.533 nan 8.310 nan 0.000 0.448 44 A N 1.683 124.314 122.820 -0.316 0.000 1.825 44 A HA 0.025 4.345 4.320 -0.000 0.000 0.214 44 A C 2.095 179.368 177.584 -0.518 0.000 1.206 44 A CA 1.495 53.296 52.037 -0.394 0.000 0.609 44 A CB -1.143 17.588 19.000 -0.448 0.000 0.851 44 A HN 0.575 nan 8.150 nan 0.000 0.445 45 I N 0.069 120.169 120.570 -0.783 0.000 2.093 45 I HA -0.417 3.753 4.170 -0.000 0.000 0.239 45 I C 2.203 178.138 176.117 -0.304 0.000 1.026 45 I CA 2.090 63.030 61.300 -0.600 0.000 1.295 45 I CB -0.776 36.911 38.000 -0.522 0.000 1.007 45 I HN 0.353 nan 8.210 nan 0.000 0.401 46 D N 0.426 120.676 120.400 -0.251 0.000 2.160 46 D HA -0.251 4.389 4.640 -0.000 0.000 0.189 46 D C 2.237 178.466 176.300 -0.119 0.000 1.003 46 D CA 1.596 55.505 54.000 -0.152 0.000 0.846 46 D CB -0.490 40.229 40.800 -0.135 0.000 0.949 46 D HN 0.492 nan 8.370 nan 0.000 0.446 47 Q N -0.161 119.560 119.800 -0.131 0.000 2.061 47 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 47 Q C 2.603 178.565 176.000 -0.065 0.000 0.984 47 Q CA 0.948 56.700 55.803 -0.084 0.000 0.846 47 Q CB -0.162 28.523 28.738 -0.088 0.000 0.902 47 Q HN 0.403 nan 8.270 nan 0.000 0.421 48 I N 0.420 120.928 120.570 -0.104 0.000 2.286 48 I HA -0.230 3.939 4.170 -0.000 0.000 0.248 48 I C 2.104 178.204 176.117 -0.028 0.000 1.115 48 I CA 1.098 62.366 61.300 -0.054 0.000 1.392 48 I CB -0.413 37.552 38.000 -0.058 0.000 1.065 48 I HN 0.196 nan 8.210 nan 0.000 0.418 49 T N 0.658 115.182 114.554 -0.051 0.000 2.881 49 T HA -0.105 4.244 4.350 -0.000 0.000 0.270 49 T C 1.886 176.577 174.700 -0.014 0.000 1.068 49 T CA 1.255 63.339 62.100 -0.026 0.000 1.131 49 T CB -0.583 68.262 68.868 -0.039 0.000 0.871 49 T HN 0.606 nan 8.240 nan 0.000 0.479 50 G N 1.943 110.731 108.800 -0.019 0.000 2.511 50 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 50 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 50 G C 1.542 176.448 174.900 0.011 0.000 1.218 50 G CA 0.789 45.886 45.100 -0.004 0.000 0.788 50 G HN 0.414 nan 8.290 nan 0.000 0.560 51 K N -0.369 120.045 120.400 0.023 0.000 2.000 51 K HA -0.135 4.184 4.320 -0.000 0.000 0.218 51 K C 2.405 179.022 176.600 0.027 0.000 1.053 51 K CA 1.397 57.706 56.287 0.036 0.000 0.946 51 K CB -0.593 31.941 32.500 0.056 0.000 0.723 51 K HN 0.204 nan 8.250 nan 0.000 0.446 52 L N 2.117 123.354 121.223 0.023 0.000 2.103 52 L HA -0.295 4.045 4.340 -0.000 0.000 0.215 52 L C 1.454 178.334 176.870 0.015 0.000 1.080 52 L CA 1.875 56.727 54.840 0.020 0.000 0.764 52 L CB -0.687 41.383 42.059 0.019 0.000 0.890 52 L HN 0.265 nan 8.230 nan 0.000 0.435 53 N N -1.342 117.365 118.700 0.012 0.000 2.080 53 N HA -0.196 4.544 4.740 -0.000 0.000 0.189 53 N C 1.936 177.454 175.510 0.012 0.000 1.036 53 N CA 0.928 53.983 53.050 0.009 0.000 0.846 53 N CB -0.278 38.212 38.487 0.006 0.000 1.015 53 N HN 0.290 nan 8.380 nan 0.000 0.423 54 R N 1.470 121.979 120.500 0.015 0.000 2.117 54 R HA -0.131 4.209 4.340 -0.000 0.000 0.243 54 R C 1.768 178.081 176.300 0.022 0.000 1.143 54 R CA 1.162 57.273 56.100 0.019 0.000 0.968 54 R CB -0.282 30.031 30.300 0.022 0.000 0.863 54 R HN 0.302 nan 8.270 nan 0.000 0.444 55 L N 0.298 121.534 121.223 0.022 0.000 2.341 55 L HA 0.065 4.405 4.340 -0.000 0.000 0.214 55 L C 1.027 177.905 176.870 0.014 0.000 1.115 55 L CA 0.352 55.206 54.840 0.022 0.000 0.820 55 L CB 0.147 42.221 42.059 0.024 0.000 0.944 55 L HN 0.103 nan 8.230 nan 0.000 0.452 56 I N 0.591 121.168 120.570 0.011 0.000 2.234 56 I HA 0.108 4.278 4.170 -0.000 0.000 0.287 56 I C 0.023 176.142 176.117 0.003 0.000 1.131 56 I CA 0.080 61.383 61.300 0.005 0.000 1.335 56 I CB -0.049 37.954 38.000 0.005 0.000 1.511 56 I HN 0.173 nan 8.210 nan 0.000 0.588 57 E N 3.282 123.484 120.200 0.003 0.000 2.264 57 E HA 0.446 4.796 4.350 -0.000 0.000 0.260 57 E C -0.573 176.026 176.600 -0.003 0.000 0.961 57 E CA -1.073 55.330 56.400 0.004 0.000 0.834 57 E CB 1.835 31.542 29.700 0.011 0.000 1.230 57 E HN 0.232 nan 8.360 nan 0.000 0.412 58 K N 1.088 121.487 120.400 -0.001 0.000 2.267 58 K HA 0.211 4.531 4.320 -0.000 0.000 0.282 58 K C -0.794 175.805 176.600 -0.001 0.000 1.078 58 K CA -0.177 56.108 56.287 -0.004 0.000 0.903 58 K CB 0.829 33.328 32.500 -0.002 0.000 1.111 58 K HN 0.332 nan 8.250 nan 0.000 0.475 59 T N 2.409 116.958 114.554 -0.007 0.000 3.781 59 T HA -0.005 4.345 4.350 -0.000 0.000 0.286 59 T C 1.017 175.724 174.700 0.011 0.000 1.277 59 T CA -0.334 61.767 62.100 0.003 0.000 1.136 59 T CB -0.401 68.458 68.868 -0.015 0.000 1.202 59 T HN 0.435 nan 8.240 nan 0.000 0.884 60 N N 2.281 120.984 118.700 0.005 0.000 2.696 60 N HA -0.093 4.647 4.740 -0.000 0.000 0.196 60 N C 0.148 175.649 175.510 -0.015 0.000 1.220 60 N CA 0.417 53.465 53.050 -0.004 0.000 0.940 60 N CB 0.060 38.542 38.487 -0.008 0.000 0.999 60 N HN 0.441 nan 8.380 nan 0.000 0.447 61 Q N 0.877 120.677 119.800 -0.000 0.000 2.314 61 Q HA 0.137 4.477 4.340 -0.000 0.000 0.257 61 Q C -0.449 175.538 176.000 -0.020 0.000 0.975 61 Q CA 0.054 55.828 55.803 -0.048 0.000 0.933 61 Q CB 0.979 29.712 28.738 -0.008 0.000 1.195 61 Q HN 0.323 nan 8.270 nan 0.000 0.426 62 Q N 2.928 122.654 119.800 -0.123 0.000 2.271 62 Q HA 0.419 4.759 4.340 -0.000 0.000 0.258 62 Q C -1.241 174.661 176.000 -0.162 0.000 0.936 62 Q CA -0.403 55.373 55.803 -0.047 0.000 0.909 62 Q CB 0.674 29.386 28.738 -0.044 0.000 1.253 62 Q HN 0.377 nan 8.270 nan 0.000 0.440 63 F N 2.690 122.625 119.950 -0.024 0.000 2.458 63 F HA 0.307 4.834 4.527 -0.000 0.000 0.336 63 F C 0.275 176.063 175.800 -0.020 0.000 1.114 63 F CA -0.831 57.158 58.000 -0.019 0.000 0.987 63 F CB 1.416 40.403 39.000 -0.021 0.000 1.130 63 F HN 0.427 nan 8.300 nan 0.000 0.458 64 E N 3.565 123.843 120.200 0.129 0.000 2.345 64 E HA 0.341 4.691 4.350 -0.000 0.000 0.259 64 E C -0.210 176.441 176.600 0.085 0.000 1.117 64 E CA -0.673 55.769 56.400 0.070 0.000 0.913 64 E CB 1.225 30.945 29.700 0.032 0.000 1.057 64 E HN 0.668 nan 8.360 nan 0.000 0.432 65 L N -0.663 120.583 121.223 0.039 0.000 2.379 65 L HA 0.464 4.804 4.340 -0.000 0.000 0.269 65 L C 0.737 177.618 176.870 0.017 0.000 1.084 65 L CA -0.568 54.287 54.840 0.024 0.000 0.802 65 L CB 0.552 42.603 42.059 -0.014 0.000 1.175 65 L HN 0.614 nan 8.230 nan 0.000 0.448 66 I N -2.889 117.692 120.570 0.018 0.000 4.227 66 I HA 0.362 4.532 4.170 -0.000 0.000 0.334 66 I C 0.294 176.412 176.117 0.002 0.000 1.341 66 I CA -0.323 60.987 61.300 0.016 0.000 1.123 66 I CB 0.200 38.221 38.000 0.035 0.000 1.097 66 I HN 0.574 nan 8.210 nan 0.000 0.399 67 D N 1.924 122.316 120.400 -0.013 0.000 2.496 67 D HA 0.351 4.990 4.640 -0.000 0.000 0.283 67 D C -0.756 175.513 176.300 -0.052 0.000 1.214 67 D CA -0.270 53.717 54.000 -0.022 0.000 1.089 67 D CB 1.220 42.007 40.800 -0.023 0.000 1.141 67 D HN 0.147 nan 8.370 nan 0.000 0.580 68 N N -0.465 118.198 118.700 -0.062 0.000 2.578 68 N HA 0.055 4.795 4.740 -0.000 0.000 0.282 68 N C -0.056 175.392 175.510 -0.103 0.000 1.119 68 N CA -0.161 52.823 53.050 -0.109 0.000 0.948 68 N CB 1.447 39.896 38.487 -0.062 0.000 1.546 68 N HN 0.162 nan 8.380 nan 0.000 0.525 69 E N 2.033 122.101 120.200 -0.220 0.000 2.216 69 E HA 0.027 4.377 4.350 -0.000 0.000 0.192 69 E C -0.395 176.313 176.600 0.180 0.000 0.988 69 E CA 0.796 57.149 56.400 -0.078 0.000 0.834 69 E CB 0.342 29.968 29.700 -0.122 0.000 0.772 69 E HN 0.451 nan 8.360 nan 0.000 0.479 70 F N 0.625 120.580 119.950 0.009 0.000 2.458 70 F HA 0.269 4.795 4.527 -0.000 0.000 0.330 70 F C 0.309 176.114 175.800 0.009 0.000 1.082 70 F CA -1.287 56.718 58.000 0.008 0.000 0.995 70 F CB 1.640 40.644 39.000 0.007 0.000 1.170 70 F HN -0.258 nan 8.300 nan 0.000 0.478 71 T N 0.917 115.583 114.554 0.187 0.000 2.109 71 T HA -0.243 4.106 4.350 -0.000 0.000 0.561 71 T C -0.476 174.261 174.700 0.062 0.000 0.876 71 T CA 0.405 62.566 62.100 0.101 0.000 2.982 71 T CB -0.997 67.926 68.868 0.092 0.000 1.780 71 T HN 0.729 nan 8.240 nan 0.000 0.436 72 E N 1.615 121.846 120.200 0.051 0.000 2.373 72 E HA 0.391 4.741 4.350 -0.000 0.000 0.267 72 E C 1.173 177.788 176.600 0.024 0.000 1.032 72 E CA -0.722 55.698 56.400 0.033 0.000 0.889 72 E CB 0.740 30.460 29.700 0.033 0.000 0.984 72 E HN 0.604 nan 8.360 nan 0.000 0.425 73 V N 1.285 121.210 119.914 0.017 0.000 3.441 73 V HA 0.180 4.300 4.120 -0.000 0.000 0.300 73 V C 0.387 176.491 176.094 0.016 0.000 1.091 73 V CA -0.802 61.508 62.300 0.016 0.000 1.099 73 V CB 0.883 32.714 31.823 0.014 0.000 1.138 73 V HN 0.635 nan 8.190 nan 0.000 0.471 74 E N 0.687 120.895 120.200 0.014 0.000 2.459 74 E HA -0.032 4.318 4.350 -0.000 0.000 0.264 74 E C 0.668 177.275 176.600 0.012 0.000 1.055 74 E CA 0.192 56.599 56.400 0.012 0.000 0.957 74 E CB 0.511 30.217 29.700 0.009 0.000 0.952 74 E HN 0.770 nan 8.360 nan 0.000 0.448 75 K N 2.324 122.729 120.400 0.009 0.000 2.025 75 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 75 K C 1.975 178.577 176.600 0.004 0.000 1.049 75 K CA 1.818 58.109 56.287 0.008 0.000 0.933 75 K CB -0.163 32.340 32.500 0.005 0.000 0.714 75 K HN 0.498 nan 8.250 nan 0.000 0.438 76 Q N -0.100 119.698 119.800 -0.003 0.000 2.002 76 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 76 Q C 1.965 177.962 176.000 -0.005 0.000 0.988 76 Q CA 2.130 57.925 55.803 -0.013 0.000 0.843 76 Q CB -0.387 28.340 28.738 -0.018 0.000 0.908 76 Q HN 0.330 nan 8.270 nan 0.000 0.420 77 I N 0.709 121.282 120.570 0.006 0.000 2.361 77 I HA -0.114 4.056 4.170 -0.000 0.000 0.251 77 I C 1.910 178.046 176.117 0.033 0.000 1.133 77 I CA 1.825 63.137 61.300 0.019 0.000 1.413 77 I CB -0.926 37.086 38.000 0.020 0.000 1.073 77 I HN 0.382 nan 8.210 nan 0.000 0.424 78 G N 0.306 109.123 108.800 0.027 0.000 2.459 78 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 78 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 78 G C 1.552 176.483 174.900 0.051 0.000 1.183 78 G CA 0.875 45.996 45.100 0.035 0.000 0.776 78 G HN 0.404 nan 8.290 nan 0.000 0.552 79 N N 0.435 119.160 118.700 0.042 0.000 2.166 79 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 79 N C 2.339 177.917 175.510 0.112 0.000 1.019 79 N CA 1.119 54.205 53.050 0.060 0.000 0.856 79 N CB -0.554 37.943 38.487 0.017 0.000 0.993 79 N HN 0.203 nan 8.380 nan 0.000 0.426 80 V N 1.909 121.871 119.914 0.080 0.000 2.295 80 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 80 V C 2.327 178.575 176.094 0.256 0.000 1.049 80 V CA 1.168 63.557 62.300 0.149 0.000 1.024 80 V CB -0.409 31.458 31.823 0.073 0.000 0.648 80 V HN 0.236 nan 8.190 nan 0.000 0.447 81 I N 0.585 121.247 120.570 0.152 0.000 2.163 81 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 81 I C 2.204 178.395 176.117 0.122 0.000 1.085 81 I CA 2.189 63.563 61.300 0.124 0.000 1.347 81 I CB -0.464 37.581 38.000 0.075 0.000 1.044 81 I HN 0.421 nan 8.210 nan 0.000 0.408 82 N N -0.355 118.421 118.700 0.127 0.000 2.300 82 N HA -0.205 4.534 4.740 -0.000 0.000 0.179 82 N C 1.447 177.041 175.510 0.139 0.000 1.016 82 N CA 0.829 53.941 53.050 0.104 0.000 0.876 82 N CB -0.334 38.204 38.487 0.085 0.000 0.979 82 N HN 0.426 nan 8.380 nan 0.000 0.432 83 W N 1.920 123.222 121.300 0.004 0.000 2.338 83 W HA -0.161 4.499 4.660 -0.000 0.000 0.304 83 W C 1.750 178.271 176.519 0.004 0.000 1.212 83 W CA 1.497 58.844 57.345 0.003 0.000 1.264 83 W CB -0.748 28.713 29.460 0.002 0.000 1.142 83 W HN -0.106 nan 8.180 nan 0.000 0.512 84 T N 0.763 115.333 114.554 0.027 0.000 2.668 84 T HA -0.250 4.100 4.350 -0.000 0.000 0.262 84 T C 1.906 176.518 174.700 -0.148 0.000 1.045 84 T CA 1.820 63.813 62.100 -0.177 0.000 1.152 84 T CB -0.589 68.292 68.868 0.021 0.000 0.864 84 T HN 0.233 nan 8.240 nan 0.000 0.419 85 R N 1.092 121.564 120.500 -0.047 0.000 2.103 85 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 85 R C 1.811 178.075 176.300 -0.061 0.000 1.142 85 R CA 2.077 58.150 56.100 -0.045 0.000 0.960 85 R CB -0.415 29.873 30.300 -0.020 0.000 0.858 85 R HN 0.363 nan 8.270 nan 0.000 0.439 86 D N -0.083 120.275 120.400 -0.070 0.000 2.117 86 D HA -0.091 4.548 4.640 -0.000 0.000 0.198 86 D C 1.988 178.216 176.300 -0.119 0.000 0.982 86 D CA 1.465 55.423 54.000 -0.069 0.000 0.828 86 D CB -0.214 40.559 40.800 -0.045 0.000 0.967 86 D HN 0.228 nan 8.370 nan 0.000 0.464 87 S N 0.720 116.278 115.700 -0.237 0.000 2.370 87 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 87 S C 2.039 176.533 174.600 -0.177 0.000 1.033 87 S CA 0.898 58.928 58.200 -0.284 0.000 1.011 87 S CB -0.102 62.800 63.200 -0.495 0.000 0.852 87 S HN 0.253 nan 8.310 nan 0.000 0.457 88 M N 1.224 120.750 119.600 -0.124 0.000 2.175 88 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 88 M C 2.244 178.596 176.300 0.086 0.000 1.063 88 M CA 1.330 56.620 55.300 -0.016 0.000 1.119 88 M CB -1.966 30.660 32.600 0.044 0.000 1.377 88 M HN 0.284 nan 8.290 nan 0.000 0.415 89 T N 0.032 114.615 114.554 0.048 0.000 2.821 89 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 89 T C 1.752 176.493 174.700 0.068 0.000 1.046 89 T CA 1.501 63.650 62.100 0.081 0.000 1.139 89 T CB -0.180 68.705 68.868 0.028 0.000 0.871 89 T HN 0.474 nan 8.240 nan 0.000 0.454 90 E N 0.494 120.695 120.200 0.001 0.000 2.077 90 E HA -0.124 4.225 4.350 -0.000 0.000 0.193 90 E C 2.161 178.759 176.600 -0.003 0.000 0.989 90 E CA 0.934 57.329 56.400 -0.009 0.000 0.800 90 E CB -0.083 29.580 29.700 -0.061 0.000 0.746 90 E HN 0.238 nan 8.360 nan 0.000 0.452 91 V N 0.053 119.922 119.914 -0.074 0.000 2.223 91 V HA -0.264 3.856 4.120 -0.000 0.000 0.244 91 V C 1.900 177.934 176.094 -0.100 0.000 1.045 91 V CA 2.216 64.419 62.300 -0.162 0.000 1.000 91 V CB -0.786 30.835 31.823 -0.336 0.000 0.635 91 V HN 0.489 nan 8.190 nan 0.000 0.445 92 W N 0.346 121.658 121.300 0.020 0.000 2.342 92 W HA -0.187 4.473 4.660 -0.000 0.000 0.297 92 W C 2.848 179.387 176.519 0.033 0.000 1.213 92 W CA 1.489 58.847 57.345 0.022 0.000 1.251 92 W CB -0.461 28.989 29.460 -0.018 0.000 1.136 92 W HN 0.139 nan 8.180 nan 0.000 0.526 93 S N -0.844 114.999 115.700 0.239 0.000 2.368 93 S HA -0.274 4.196 4.470 -0.000 0.000 0.225 93 S C 1.435 176.117 174.600 0.138 0.000 1.030 93 S CA 1.483 59.777 58.200 0.156 0.000 0.999 93 S CB -0.929 62.338 63.200 0.112 0.000 0.844 93 S HN 0.425 nan 8.310 nan 0.000 0.459 94 Y N 3.435 123.739 120.300 0.007 0.000 2.114 94 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 94 Y C 2.125 178.017 175.900 -0.013 0.000 1.143 94 Y CA 1.758 59.847 58.100 -0.019 0.000 1.135 94 Y CB -0.601 37.825 38.460 -0.057 0.000 0.980 94 Y HN 0.175 nan 8.280 nan 0.000 0.499 95 N N 0.839 119.598 118.700 0.098 0.000 2.018 95 N HA -0.265 4.475 4.740 -0.000 0.000 0.196 95 N C 2.072 177.572 175.510 -0.016 0.000 1.043 95 N CA 1.764 54.807 53.050 -0.012 0.000 0.856 95 N CB -1.033 37.463 38.487 0.014 0.000 1.042 95 N HN 0.548 nan 8.380 nan 0.000 0.423 96 A N 0.964 123.842 122.820 0.096 0.000 1.958 96 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 96 A C 2.180 179.763 177.584 -0.001 0.000 1.178 96 A CA 2.064 54.149 52.037 0.080 0.000 0.642 96 A CB -0.624 18.443 19.000 0.111 0.000 0.816 96 A HN 0.512 nan 8.150 nan 0.000 0.453 97 E N -1.189 118.979 120.200 -0.054 0.000 2.170 97 E HA -0.056 4.293 4.350 -0.000 0.000 0.191 97 E C 1.797 178.314 176.600 -0.138 0.000 0.981 97 E CA 0.678 57.028 56.400 -0.082 0.000 0.830 97 E CB -0.119 29.534 29.700 -0.079 0.000 0.775 97 E HN 0.433 nan 8.360 nan 0.000 0.470 98 L N 0.677 121.752 121.223 -0.246 0.000 2.044 98 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 98 L C 2.092 178.889 176.870 -0.121 0.000 1.075 98 L CA 1.320 56.011 54.840 -0.249 0.000 0.747 98 L CB -0.788 41.020 42.059 -0.419 0.000 0.903 98 L HN 0.323 nan 8.230 nan 0.000 0.435 99 L N -0.853 120.320 121.223 -0.083 0.000 1.971 99 L HA -0.188 4.151 4.340 -0.000 0.000 0.215 99 L C 2.374 179.237 176.870 -0.011 0.000 1.072 99 L CA 2.332 57.156 54.840 -0.026 0.000 0.758 99 L CB -1.086 40.980 42.059 0.011 0.000 0.889 99 L HN 0.116 nan 8.230 nan 0.000 0.433 100 V N 0.417 120.324 119.914 -0.011 0.000 2.287 100 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 100 V C 2.858 178.950 176.094 -0.003 0.000 1.053 100 V CA 1.819 64.119 62.300 -0.000 0.000 1.027 100 V CB -1.671 30.152 31.823 -0.001 0.000 0.646 100 V HN 0.668 nan 8.190 nan 0.000 0.447 101 A N -0.658 122.148 122.820 -0.023 0.000 1.902 101 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 101 A C 2.285 179.866 177.584 -0.006 0.000 1.181 101 A CA 2.239 54.264 52.037 -0.020 0.000 0.623 101 A CB -0.472 18.503 19.000 -0.042 0.000 0.818 101 A HN 0.478 nan 8.150 nan 0.000 0.443 102 M N -0.811 118.782 119.600 -0.012 0.000 2.098 102 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 102 M C 1.984 178.311 176.300 0.046 0.000 1.072 102 M CA 1.742 57.046 55.300 0.007 0.000 1.133 102 M CB -0.521 32.071 32.600 -0.013 0.000 1.344 102 M HN 0.409 nan 8.290 nan 0.000 0.414 103 E N 1.005 121.232 120.200 0.045 0.000 2.048 103 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 103 E C 1.684 178.345 176.600 0.102 0.000 1.021 103 E CA 1.667 58.119 56.400 0.086 0.000 0.825 103 E CB -0.868 28.870 29.700 0.063 0.000 0.756 103 E HN 0.608 nan 8.360 nan 0.000 0.454 104 N N 0.917 119.652 118.700 0.058 0.000 2.037 104 N HA -0.233 4.506 4.740 -0.000 0.000 0.196 104 N C 1.930 177.470 175.510 0.049 0.000 1.034 104 N CA 1.552 54.627 53.050 0.043 0.000 0.861 104 N CB -0.616 37.885 38.487 0.023 0.000 1.039 104 N HN 0.177 nan 8.380 nan 0.000 0.427 105 Q N 0.748 120.581 119.800 0.057 0.000 2.012 105 Q HA -0.235 4.105 4.340 -0.000 0.000 0.211 105 Q C 2.141 178.198 176.000 0.095 0.000 1.009 105 Q CA 1.927 57.768 55.803 0.064 0.000 0.866 105 Q CB -0.802 27.975 28.738 0.065 0.000 0.945 105 Q HN 0.603 nan 8.270 nan 0.000 0.414 106 H N -1.238 117.851 119.070 0.032 0.000 2.289 106 H HA -0.151 4.405 4.556 -0.000 0.000 0.296 106 H C 1.653 177.009 175.328 0.046 0.000 1.091 106 H CA 2.034 58.107 56.048 0.042 0.000 1.274 106 H CB -0.063 29.718 29.762 0.031 0.000 1.364 106 H HN 0.409 nan 8.280 nan 0.000 0.490 107 T N 1.936 116.414 114.554 -0.126 0.000 2.570 107 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 107 T C 2.265 176.902 174.700 -0.106 0.000 1.071 107 T CA 2.034 64.043 62.100 -0.152 0.000 1.172 107 T CB -0.513 68.346 68.868 -0.015 0.000 0.864 107 T HN 0.314 nan 8.240 nan 0.000 0.421 108 I N 1.381 121.933 120.570 -0.031 0.000 2.087 108 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 108 I C 2.342 178.455 176.117 -0.006 0.000 1.054 108 I CA 1.835 63.131 61.300 -0.006 0.000 1.311 108 I CB -0.695 37.309 38.000 0.005 0.000 1.024 108 I HN 0.219 nan 8.210 nan 0.000 0.402 109 D N 0.735 121.141 120.400 0.009 0.000 2.158 109 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 109 D C 1.941 178.228 176.300 -0.021 0.000 0.995 109 D CA 0.911 54.958 54.000 0.078 0.000 0.846 109 D CB -0.335 40.560 40.800 0.158 0.000 0.941 109 D HN 0.146 nan 8.370 nan 0.000 0.456 110 L N 0.721 121.846 121.223 -0.164 0.000 2.127 110 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 110 L C 2.273 179.045 176.870 -0.162 0.000 1.089 110 L CA 2.060 56.761 54.840 -0.231 0.000 0.757 110 L CB -1.316 40.527 42.059 -0.360 0.000 0.899 110 L HN 0.260 nan 8.230 nan 0.000 0.434 111 T N -4.599 109.924 114.554 -0.052 0.000 2.732 111 T HA -0.138 4.212 4.350 -0.000 0.000 0.261 111 T C 1.697 176.388 174.700 -0.016 0.000 1.040 111 T CA 0.975 63.119 62.100 0.074 0.000 1.145 111 T CB -0.663 68.313 68.868 0.180 0.000 0.866 111 T HN 0.231 nan 8.240 nan 0.000 0.427 112 D N 1.334 121.702 120.400 -0.053 0.000 2.204 112 D HA -0.189 4.451 4.640 -0.000 0.000 0.189 112 D C 2.330 178.427 176.300 -0.338 0.000 1.006 112 D CA 1.974 55.926 54.000 -0.081 0.000 0.855 112 D CB -0.749 40.107 40.800 0.094 0.000 0.946 112 D HN 0.444 nan 8.370 nan 0.000 0.448 113 S N -0.301 114.899 115.700 -0.834 0.000 2.404 113 S HA -0.271 4.199 4.470 -0.000 0.000 0.230 113 S C 1.845 176.103 174.600 -0.570 0.000 1.046 113 S CA 1.774 59.204 58.200 -1.284 0.000 1.135 113 S CB -0.348 62.153 63.200 -1.165 0.000 1.056 113 S HN 0.182 nan 8.310 nan 0.000 0.426 114 E N 0.517 120.472 120.200 -0.408 0.000 2.070 114 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 114 E C 2.035 178.304 176.600 -0.551 0.000 1.004 114 E CA 1.634 57.786 56.400 -0.413 0.000 0.805 114 E CB -0.679 28.806 29.700 -0.358 0.000 0.744 114 E HN 0.652 nan 8.360 nan 0.000 0.451 115 M N 1.635 120.963 119.600 -0.454 0.000 2.065 115 M HA -0.211 4.269 4.480 -0.000 0.000 0.259 115 M C 1.802 178.004 176.300 -0.164 0.000 1.069 115 M CA 2.114 57.219 55.300 -0.324 0.000 1.110 115 M CB -0.595 32.025 32.600 0.032 0.000 1.328 115 M HN 0.035 nan 8.290 nan 0.000 0.405 116 N N -0.275 118.358 118.700 -0.111 0.000 2.149 116 N HA -0.173 4.566 4.740 -0.000 0.000 0.188 116 N C 1.487 177.033 175.510 0.061 0.000 1.019 116 N CA 1.716 54.796 53.050 0.050 0.000 0.857 116 N CB -0.109 38.442 38.487 0.107 0.000 0.997 116 N HN 0.489 nan 8.380 nan 0.000 0.426 117 K N -0.394 119.953 120.400 -0.088 0.000 2.032 117 K HA -0.165 4.154 4.320 -0.000 0.000 0.209 117 K C 1.809 178.392 176.600 -0.028 0.000 1.048 117 K CA 1.250 57.497 56.287 -0.067 0.000 0.927 117 K CB -0.368 32.038 32.500 -0.157 0.000 0.712 117 K HN 0.176 nan 8.250 nan 0.000 0.441 118 L N 0.515 121.681 121.223 -0.095 0.000 1.976 118 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 118 L C 2.171 179.073 176.870 0.054 0.000 1.071 118 L CA 1.694 56.495 54.840 -0.064 0.000 0.746 118 L CB -0.885 41.061 42.059 -0.190 0.000 0.890 118 L HN 0.167 nan 8.230 nan 0.000 0.432 119 Y N 0.573 120.883 120.300 0.016 0.000 2.062 119 Y HA -0.341 4.209 4.550 -0.000 0.000 0.276 119 Y C 2.500 178.493 175.900 0.156 0.000 1.189 119 Y CA 2.378 60.567 58.100 0.147 0.000 1.130 119 Y CB -0.108 38.522 38.460 0.284 0.000 0.959 119 Y HN 0.324 nan 8.280 nan 0.000 0.499 120 E N 0.068 120.472 120.200 0.339 0.000 2.265 120 E HA -0.219 4.130 4.350 -0.000 0.000 0.196 120 E C 2.229 178.883 176.600 0.089 0.000 0.996 120 E CA 1.082 57.622 56.400 0.234 0.000 0.832 120 E CB -0.340 29.480 29.700 0.201 0.000 0.756 120 E HN 0.558 nan 8.360 nan 0.000 0.491 121 R N 0.640 121.165 120.500 0.042 0.000 2.061 121 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 121 R C 2.319 178.579 176.300 -0.066 0.000 1.140 121 R CA 1.294 57.394 56.100 0.000 0.000 0.940 121 R CB -0.262 30.045 30.300 0.011 0.000 0.839 121 R HN -0.035 nan 8.270 nan 0.000 0.429 122 V N 2.290 122.111 119.914 -0.156 0.000 2.282 122 V HA -0.317 3.802 4.120 -0.000 0.000 0.249 122 V C 2.527 178.345 176.094 -0.460 0.000 1.057 122 V CA 2.346 64.417 62.300 -0.382 0.000 1.032 122 V CB -0.675 30.752 31.823 -0.660 0.000 0.645 122 V HN 0.470 nan 8.190 nan 0.000 0.447 123 K N 0.380 120.591 120.400 -0.315 0.000 1.969 123 K HA -0.240 4.079 4.320 -0.000 0.000 0.223 123 K C 2.348 178.986 176.600 0.063 0.000 1.048 123 K CA 1.999 58.354 56.287 0.112 0.000 0.983 123 K CB -0.355 32.323 32.500 0.298 0.000 0.738 123 K HN 0.284 nan 8.250 nan 0.000 0.446 124 R N 0.567 121.097 120.500 0.050 0.000 2.174 124 R HA -0.242 4.098 4.340 -0.000 0.000 0.253 124 R C 2.604 178.893 176.300 -0.019 0.000 1.165 124 R CA 2.187 58.300 56.100 0.022 0.000 0.984 124 R CB -0.405 29.906 30.300 0.018 0.000 0.873 124 R HN 0.518 nan 8.270 nan 0.000 0.456 125 Q N 0.519 120.299 119.800 -0.032 0.000 1.993 125 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 125 Q C 2.173 178.204 176.000 0.051 0.000 0.984 125 Q CA 1.277 57.070 55.803 -0.017 0.000 0.837 125 Q CB -0.120 28.599 28.738 -0.032 0.000 0.902 125 Q HN 0.355 nan 8.270 nan 0.000 0.423 126 L N 0.362 121.608 121.223 0.039 0.000 2.549 126 L HA -0.169 4.171 4.340 -0.000 0.000 0.230 126 L C 0.796 177.799 176.870 0.221 0.000 1.162 126 L CA 0.214 55.145 54.840 0.151 0.000 0.834 126 L CB -0.516 41.563 42.059 0.034 0.000 0.947 126 L HN 0.286 nan 8.230 nan 0.000 0.452 127 R N 0.668 121.216 120.500 0.080 0.000 3.853 127 R HA -0.250 4.090 4.340 -0.000 0.000 0.440 127 R C 1.039 177.418 176.300 0.132 0.000 0.241 127 R CA 2.015 58.147 56.100 0.054 0.000 1.395 127 R CB -1.361 28.924 30.300 -0.027 0.000 0.984 127 R HN 0.431 nan 8.270 nan 0.000 0.570 128 E N 2.287 122.588 120.200 0.169 0.000 2.499 128 E HA 0.155 4.504 4.350 -0.000 0.000 0.207 128 E C -0.004 176.665 176.600 0.115 0.000 1.034 128 E CA 0.047 56.512 56.400 0.108 0.000 1.098 128 E CB -0.139 29.604 29.700 0.072 0.000 1.148 128 E HN 0.402 nan 8.360 nan 0.000 0.447 129 N N 0.909 119.738 118.700 0.216 0.000 2.282 129 N HA 0.206 4.946 4.740 -0.000 0.000 0.185 129 N C 0.028 175.695 175.510 0.262 0.000 1.099 129 N CA 0.563 53.785 53.050 0.287 0.000 0.878 129 N CB 1.043 39.840 38.487 0.517 0.000 0.993 129 N HN 0.348 nan 8.380 nan 0.000 0.481 130 A N -0.337 122.612 122.820 0.215 0.000 2.532 130 A HA 0.749 5.069 4.320 -0.000 0.000 0.290 130 A C -1.216 176.482 177.584 0.191 0.000 1.143 130 A CA -0.438 51.785 52.037 0.310 0.000 0.728 130 A CB 1.594 20.785 19.000 0.319 0.000 1.317 130 A HN 0.000 nan 8.150 nan 0.000 0.414 131 E N -0.170 120.185 120.200 0.257 0.000 2.263 131 E HA 0.487 4.837 4.350 -0.000 0.000 0.264 131 E C -1.032 175.496 176.600 -0.121 0.000 0.923 131 E CA -0.430 56.025 56.400 0.092 0.000 0.802 131 E CB 1.702 31.541 29.700 0.233 0.000 1.228 131 E HN 0.571 nan 8.360 nan 0.000 0.417 132 E N 2.640 122.722 120.200 -0.197 0.000 2.035 132 E HA 0.035 4.385 4.350 -0.000 0.000 0.271 132 E C 0.039 176.547 176.600 -0.152 0.000 0.953 132 E CA -0.307 55.883 56.400 -0.349 0.000 0.777 132 E CB 0.412 29.952 29.700 -0.266 0.000 1.104 132 E HN 0.634 nan 8.360 nan 0.000 0.408 133 D N 3.914 124.247 120.400 -0.112 0.000 2.077 133 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 133 D C 1.176 177.470 176.300 -0.011 0.000 0.986 133 D CA 1.653 55.639 54.000 -0.023 0.000 0.829 133 D CB 0.048 40.858 40.800 0.017 0.000 0.983 133 D HN 0.663 nan 8.370 nan 0.000 0.453 134 G N -0.938 107.877 108.800 0.025 0.000 2.977 134 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.211 134 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.211 134 G C 1.129 176.134 174.900 0.174 0.000 0.994 134 G CA 0.718 45.835 45.100 0.028 0.000 0.795 134 G HN 0.600 nan 8.290 nan 0.000 0.518 135 T N -1.269 113.400 114.554 0.193 0.000 3.107 135 T HA 0.456 4.805 4.350 -0.000 0.000 0.249 135 T C 1.949 176.832 174.700 0.305 0.000 1.096 135 T CA 1.576 63.809 62.100 0.221 0.000 1.012 135 T CB 0.422 69.388 68.868 0.163 0.000 0.977 135 T HN 2.043 nan 8.240 nan 0.000 0.527 136 G N 0.038 109.104 108.800 0.444 0.000 2.163 136 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.213 136 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.213 136 G C 0.107 175.393 174.900 0.644 0.000 0.991 136 G CA -0.342 45.166 45.100 0.679 0.000 0.653 136 G HN 0.696 nan 8.290 nan 0.000 0.518 137 C N 0.186 119.735 119.300 0.414 0.000 2.365 137 C HA 0.806 5.266 4.460 -0.000 0.000 0.349 137 C C -0.102 175.043 174.990 0.258 0.000 1.191 137 C CA -0.580 58.662 59.018 0.372 0.000 2.114 137 C CB 0.433 28.320 27.740 0.246 0.000 2.367 137 C HN 0.300 nan 8.230 nan 0.000 0.530 138 F N 1.488 121.506 119.950 0.113 0.000 2.366 138 F HA 0.292 4.818 4.527 -0.000 0.000 0.366 138 F C 0.556 176.382 175.800 0.043 0.000 1.096 138 F CA -0.369 57.668 58.000 0.062 0.000 1.060 138 F CB 0.651 39.649 39.000 -0.003 0.000 1.282 138 F HN 0.573 nan 8.300 nan 0.000 0.450 139 E N 4.997 125.276 120.200 0.131 0.000 2.029 139 E HA 0.210 4.560 4.350 -0.000 0.000 0.276 139 E C -0.223 176.410 176.600 0.055 0.000 1.163 139 E CA -0.120 56.298 56.400 0.029 0.000 0.909 139 E CB 0.788 30.448 29.700 -0.066 0.000 1.046 139 E HN 0.492 nan 8.360 nan 0.000 0.406 140 I N 3.205 123.769 120.570 -0.010 0.000 2.452 140 I HA -0.004 4.166 4.170 -0.000 0.000 0.287 140 I C 0.197 176.254 176.117 -0.100 0.000 1.079 140 I CA -0.263 61.008 61.300 -0.049 0.000 1.387 140 I CB 0.186 38.024 38.000 -0.269 0.000 1.404 140 I HN 0.433 nan 8.210 nan 0.000 0.522 141 F N 6.652 126.556 119.950 -0.077 0.000 2.705 141 F HA 0.161 4.688 4.527 -0.000 0.000 0.355 141 F C 0.328 176.186 175.800 0.097 0.000 1.172 141 F CA -0.161 57.849 58.000 0.016 0.000 1.332 141 F CB -1.295 37.749 39.000 0.074 0.000 1.621 141 F HN 0.573 nan 8.300 nan 0.000 0.605 142 H N -2.313 116.834 119.070 0.128 0.000 2.930 142 H HA 0.179 4.734 4.556 -0.000 0.000 0.278 142 H C -1.054 174.276 175.328 0.004 0.000 1.185 142 H CA -1.852 54.237 56.048 0.068 0.000 1.662 142 H CB 0.037 29.856 29.762 0.096 0.000 2.032 142 H HN 0.053 nan 8.280 nan 0.000 0.496 143 K N 2.094 122.606 120.400 0.186 0.000 2.320 143 K HA 0.134 4.453 4.320 -0.000 0.000 0.269 143 K C -0.469 176.237 176.600 0.177 0.000 1.182 143 K CA 0.629 56.978 56.287 0.102 0.000 1.190 143 K CB -0.216 32.306 32.500 0.036 0.000 0.850 143 K HN 0.546 nan 8.250 nan 0.000 0.467 144 c N 6.426 125.081 118.600 0.091 0.000 2.170 144 c HA 0.105 4.674 4.570 -0.000 0.000 0.339 144 c C 0.295 174.417 174.090 0.054 0.000 1.056 144 c CA -1.069 55.323 56.329 0.105 0.000 1.535 144 c CB -1.350 41.161 42.510 0.003 0.000 1.785 144 c HN 0.846 nan 8.230 nan 0.000 0.440 145 D N 2.883 123.310 120.400 0.044 0.000 2.369 145 D HA -0.014 4.626 4.640 -0.000 0.000 0.241 145 D C 0.737 177.047 176.300 0.016 0.000 1.271 145 D CA -0.086 53.933 54.000 0.032 0.000 0.942 145 D CB 0.659 41.470 40.800 0.018 0.000 1.129 145 D HN 0.403 nan 8.370 nan 0.000 0.476 146 D N -0.114 120.300 120.400 0.024 0.000 2.157 146 D HA -0.194 4.446 4.640 -0.000 0.000 0.191 146 D C 1.400 177.672 176.300 -0.046 0.000 1.004 146 D CA 1.498 55.493 54.000 -0.009 0.000 0.854 146 D CB -0.120 40.703 40.800 0.039 0.000 0.936 146 D HN 0.428 nan 8.370 nan 0.000 0.446 147 D N -0.494 119.902 120.400 -0.006 0.000 2.178 147 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 147 D C 2.118 178.431 176.300 0.023 0.000 0.980 147 D CA 0.573 54.577 54.000 0.006 0.000 0.842 147 D CB -0.259 40.555 40.800 0.024 0.000 0.948 147 D HN 0.291 nan 8.370 nan 0.000 0.472 148 c N 0.730 119.356 118.600 0.042 0.000 2.543 148 c HA -0.060 4.510 4.570 -0.000 0.000 0.281 148 c C 2.720 176.823 174.090 0.021 0.000 1.276 148 c CA 0.184 56.584 56.329 0.118 0.000 1.700 148 c CB -0.829 41.779 42.510 0.164 0.000 2.093 148 c HN 0.190 nan 8.230 nan 0.000 0.488 149 M N 1.520 121.062 119.600 -0.096 0.000 2.088 149 M HA -0.173 4.307 4.480 -0.000 0.000 0.256 149 M C 2.476 178.604 176.300 -0.287 0.000 1.071 149 M CA 2.422 57.570 55.300 -0.253 0.000 1.097 149 M CB -1.841 30.429 32.600 -0.550 0.000 1.315 149 M HN 0.602 nan 8.290 nan 0.000 0.406 150 A N -0.633 122.035 122.820 -0.252 0.000 1.933 150 A HA -0.168 4.151 4.320 -0.000 0.000 0.218 150 A C 2.404 179.906 177.584 -0.137 0.000 1.175 150 A CA 2.267 54.185 52.037 -0.198 0.000 0.628 150 A CB -0.997 17.931 19.000 -0.121 0.000 0.814 150 A HN 0.555 nan 8.150 nan 0.000 0.444 151 S N -0.181 115.489 115.700 -0.050 0.000 2.392 151 S HA -0.208 4.262 4.470 -0.000 0.000 0.232 151 S C 1.852 176.453 174.600 0.002 0.000 1.041 151 S CA 1.805 60.022 58.200 0.029 0.000 1.026 151 S CB -0.624 62.672 63.200 0.160 0.000 0.845 151 S HN 0.520 nan 8.310 nan 0.000 0.465 152 I N 0.545 121.059 120.570 -0.094 0.000 2.233 152 I HA -0.141 4.029 4.170 -0.000 0.000 0.243 152 I C 2.866 178.769 176.117 -0.355 0.000 1.093 152 I CA 1.096 62.271 61.300 -0.209 0.000 1.380 152 I CB -0.450 37.325 38.000 -0.375 0.000 1.067 152 I HN 0.237 nan 8.210 nan 0.000 0.413 153 R N 1.732 121.916 120.500 -0.527 0.000 2.148 153 R HA -0.210 4.130 4.340 -0.000 0.000 0.230 153 R C 1.786 177.945 176.300 -0.235 0.000 1.120 153 R CA 2.085 57.790 56.100 -0.659 0.000 0.902 153 R CB -0.824 29.197 30.300 -0.465 0.000 0.839 153 R HN 0.492 nan 8.270 nan 0.000 0.431 154 N N 1.997 120.626 118.700 -0.118 0.000 2.678 154 N HA -0.188 4.552 4.740 -0.000 0.000 0.199 154 N C -0.454 175.044 175.510 -0.020 0.000 1.353 154 N CA 0.513 53.544 53.050 -0.032 0.000 0.916 154 N CB -0.657 37.819 38.487 -0.019 0.000 1.057 154 N HN 0.228 nan 8.380 nan 0.000 0.449 155 N N 0.300 118.976 118.700 -0.039 0.000 2.607 155 N HA -0.202 4.537 4.740 -0.000 0.000 0.285 155 N C -0.293 175.221 175.510 0.006 0.000 1.151 155 N CA 1.313 54.358 53.050 -0.009 0.000 0.749 155 N CB -0.937 37.553 38.487 0.005 0.000 0.923 155 N HN 0.676 nan 8.380 nan 0.000 0.552 156 T N -1.683 112.885 114.554 0.024 0.000 3.207 156 T HA 0.006 4.356 4.350 -0.000 0.000 0.277 156 T C 0.374 175.089 174.700 0.025 0.000 0.865 156 T CA -0.274 61.834 62.100 0.014 0.000 0.857 156 T CB -0.474 68.398 68.868 0.006 0.000 1.240 156 T HN 0.303 nan 8.240 nan 0.000 0.618 157 Y N 3.628 123.900 120.300 -0.046 0.000 2.745 157 Y HA 0.332 4.882 4.550 -0.000 0.000 0.335 157 Y C 0.040 175.914 175.900 -0.043 0.000 1.212 157 Y CA -0.607 57.473 58.100 -0.032 0.000 1.535 157 Y CB 0.258 38.713 38.460 -0.009 0.000 1.220 157 Y HN 0.202 nan 8.280 nan 0.000 0.531 158 D N 5.364 125.356 120.400 -0.680 0.000 2.557 158 D HA 0.083 4.722 4.640 -0.000 0.000 0.236 158 D C 1.158 176.980 176.300 -0.797 0.000 1.154 158 D CA -0.003 53.675 54.000 -0.536 0.000 0.985 158 D CB -0.349 40.224 40.800 -0.378 0.000 1.010 158 D HN 0.835 nan 8.370 nan 0.000 0.516 159 H N 0.910 119.361 119.070 -1.032 0.000 2.312 159 H HA -0.356 4.200 4.556 -0.000 0.000 0.285 159 H C 1.849 176.950 175.328 -0.378 0.000 1.120 159 H CA 2.014 57.707 56.048 -0.591 0.000 1.179 159 H CB -0.579 29.166 29.762 -0.029 0.000 1.349 159 H HN 0.326 nan 8.280 nan 0.000 0.473 160 S N 1.393 116.510 115.700 -0.971 0.000 2.380 160 S HA -0.352 4.118 4.470 -0.000 0.000 0.229 160 S C 2.112 176.457 174.600 -0.426 0.000 1.050 160 S CA 1.650 59.426 58.200 -0.706 0.000 1.100 160 S CB -0.687 62.188 63.200 -0.542 0.000 0.984 160 S HN 0.626 nan 8.310 nan 0.000 0.434 161 R N 0.256 120.454 120.500 -0.504 0.000 2.174 161 R HA -0.135 4.205 4.340 -0.000 0.000 0.253 161 R C 1.091 177.313 176.300 -0.130 0.000 1.165 161 R CA 1.909 57.764 56.100 -0.409 0.000 0.984 161 R CB -0.443 29.458 30.300 -0.664 0.000 0.873 161 R HN 0.657 nan 8.270 nan 0.000 0.456 162 Y N -1.290 118.886 120.300 -0.206 0.000 2.612 162 Y HA 0.261 4.810 4.550 -0.000 0.000 0.250 162 Y C 1.565 177.437 175.900 -0.047 0.000 1.175 162 Y CA -1.073 56.917 58.100 -0.183 0.000 1.205 162 Y CB -0.223 37.989 38.460 -0.414 0.000 1.201 162 Y HN -0.143 nan 8.280 nan 0.000 0.532 163 R N 1.852 122.357 120.500 0.008 0.000 2.113 163 R HA -0.218 4.122 4.340 -0.000 0.000 0.231 163 R C 2.001 178.335 176.300 0.058 0.000 1.129 163 R CA 2.512 58.617 56.100 0.008 0.000 0.915 163 R CB -0.592 29.623 30.300 -0.142 0.000 0.837 163 R HN 0.449 nan 8.270 nan 0.000 0.430 164 E N 0.158 120.372 120.200 0.024 0.000 2.058 164 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 164 E C 0.656 177.298 176.600 0.070 0.000 0.997 164 E CA 1.295 57.716 56.400 0.035 0.000 0.801 164 E CB -0.165 29.544 29.700 0.015 0.000 0.746 164 E HN 0.502 nan 8.360 nan 0.000 0.450 165 E N -0.024 120.226 120.200 0.083 0.000 2.780 165 E HA 0.098 4.448 4.350 -0.000 0.000 0.234 165 E C -0.804 175.911 176.600 0.191 0.000 1.425 165 E CA -0.117 56.345 56.400 0.103 0.000 1.481 165 E CB -0.095 29.640 29.700 0.058 0.000 1.357 165 E HN 0.267 nan 8.360 nan 0.000 0.431 166 A N 0.000 122.935 122.820 0.192 0.000 2.254 166 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 166 A CA 0.000 52.190 52.037 0.254 0.000 0.836 166 A CB 0.000 19.222 19.000 0.370 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486