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 3qao_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXQIKELA ELTGVSVRTL HHYDKIGLLV PQKDDWNGYR IYSEKDVDKL DATA SEQUENCE QQILFFKELD FPLKKIQQIL DDPLFDKNVA LDXQRHLLIE KKQRIETXLA DATA SEQUENCE TLDLTIKNEK GEITXTNKEK FTGFDFSSNP YEEEARKLWG 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.631 174.600 0.052 0.000 1.055 -2 S CA 0.000 58.224 58.200 0.039 0.000 1.107 -2 S CB 0.000 63.221 63.200 0.036 0.000 0.593 -1 N N 0.906 119.639 118.700 0.054 0.000 2.378 -1 N HA 0.605 5.345 4.740 0.001 0.000 0.243 -1 N C -0.071 175.485 175.510 0.076 0.000 1.137 -1 N CA 0.534 53.623 53.050 0.066 0.000 0.862 -1 N CB 0.698 39.218 38.487 0.055 0.000 1.116 -1 N HN 0.839 nan 8.380 nan 0.000 0.499 3 I N 1.014 121.741 120.570 0.261 0.000 2.286 3 I HA -0.277 3.893 4.170 0.001 0.000 0.248 3 I C 2.054 178.188 176.117 0.028 0.000 1.115 3 I CA 1.670 63.078 61.300 0.179 0.000 1.392 3 I CB 0.113 38.245 38.000 0.220 0.000 1.065 3 I HN 0.591 nan 8.210 nan 0.000 0.418 4 K N 1.152 121.576 120.400 0.040 0.000 2.057 4 K HA -0.271 4.050 4.320 0.001 0.000 0.207 4 K C 2.008 178.605 176.600 -0.005 0.000 1.049 4 K CA 1.909 58.199 56.287 0.005 0.000 0.931 4 K CB -0.281 32.236 32.500 0.028 0.000 0.714 4 K HN 0.425 nan 8.250 nan 0.000 0.440 5 E N -0.407 119.805 120.200 0.020 0.000 2.051 5 E HA -0.197 4.154 4.350 0.001 0.000 0.192 5 E C 1.885 178.467 176.600 -0.031 0.000 0.991 5 E CA 1.179 57.583 56.400 0.007 0.000 0.799 5 E CB -0.152 29.570 29.700 0.036 0.000 0.748 5 E HN 0.222 nan 8.360 nan 0.000 0.449 6 L N 0.853 122.038 121.223 -0.064 0.000 2.046 6 L HA -0.116 4.224 4.340 0.001 0.000 0.208 6 L C 2.250 179.037 176.870 -0.138 0.000 1.077 6 L CA 2.195 56.947 54.840 -0.147 0.000 0.747 6 L CB -0.753 41.099 42.059 -0.345 0.000 0.896 6 L HN 0.176 nan 8.230 nan 0.000 0.432 7 A N -0.864 121.880 122.820 -0.126 0.000 1.908 7 A HA -0.258 4.062 4.320 0.001 0.000 0.218 7 A C 2.265 179.801 177.584 -0.080 0.000 1.181 7 A CA 1.815 53.785 52.037 -0.112 0.000 0.627 7 A CB -0.704 18.232 19.000 -0.108 0.000 0.818 7 A HN 0.534 nan 8.150 nan 0.000 0.445 8 E N -0.350 119.814 120.200 -0.059 0.000 2.106 8 E HA -0.134 4.217 4.350 0.001 0.000 0.192 8 E C 1.779 178.353 176.600 -0.042 0.000 0.984 8 E CA 1.121 57.496 56.400 -0.043 0.000 0.806 8 E CB -0.387 29.297 29.700 -0.027 0.000 0.750 8 E HN 0.430 nan 8.360 nan 0.000 0.458 9 L N 0.358 121.553 121.223 -0.047 0.000 2.017 9 L HA -0.121 4.219 4.340 0.001 0.000 0.208 9 L C 2.238 179.078 176.870 -0.051 0.000 1.073 9 L CA 2.738 57.553 54.840 -0.043 0.000 0.745 9 L CB -1.016 41.017 42.059 -0.043 0.000 0.894 9 L HN 0.389 nan 8.230 nan 0.000 0.432 10 T N -4.607 109.906 114.554 -0.068 0.000 3.037 10 T HA 0.330 4.681 4.350 0.001 0.000 0.251 10 T C 1.518 176.177 174.700 -0.069 0.000 1.079 10 T CA 0.379 62.436 62.100 -0.072 0.000 1.067 10 T CB -0.039 68.778 68.868 -0.085 0.000 0.948 10 T HN 0.662 nan 8.240 nan 0.000 0.496 11 G N 1.005 109.766 108.800 -0.066 0.000 2.162 11 G HA2 -0.231 3.730 3.960 0.001 0.000 0.260 11 G HA3 -0.231 3.730 3.960 0.001 0.000 0.260 11 G C 0.057 174.915 174.900 -0.069 0.000 0.976 11 G CA 0.069 45.133 45.100 -0.060 0.000 0.655 11 G HN 0.726 nan 8.290 nan 0.000 0.533 12 V N 2.070 121.932 119.914 -0.086 0.000 2.498 12 V HA 0.573 4.693 4.120 0.001 0.000 0.279 12 V C 1.227 177.242 176.094 -0.132 0.000 1.048 12 V CA -0.014 62.221 62.300 -0.108 0.000 0.967 12 V CB 1.438 33.188 31.823 -0.121 0.000 0.988 12 V HN 0.928 nan 8.190 nan 0.000 0.473 13 S N 4.071 119.688 115.700 -0.138 0.000 2.579 13 S HA 0.190 4.661 4.470 0.001 0.000 0.275 13 S C 1.127 175.613 174.600 -0.189 0.000 1.345 13 S CA -0.516 57.598 58.200 -0.143 0.000 1.031 13 S CB 1.390 64.515 63.200 -0.125 0.000 0.892 13 S HN 0.378 nan 8.310 nan 0.000 0.529 14 V N 2.540 122.333 119.914 -0.203 0.000 2.392 14 V HA -0.189 3.931 4.120 0.001 0.000 0.249 14 V C 2.908 178.764 176.094 -0.397 0.000 1.059 14 V CA 2.378 64.495 62.300 -0.304 0.000 1.051 14 V CB -1.081 30.545 31.823 -0.327 0.000 0.658 14 V HN 0.973 nan 8.190 nan 0.000 0.455 15 R N -0.364 119.971 120.500 -0.276 0.000 2.091 15 R HA -0.180 4.160 4.340 0.001 0.000 0.238 15 R C 2.328 178.555 176.300 -0.122 0.000 1.136 15 R CA 2.137 58.129 56.100 -0.180 0.000 0.959 15 R CB -0.402 29.829 30.300 -0.114 0.000 0.856 15 R HN 0.540 nan 8.270 nan 0.000 0.437 16 T N 1.230 115.668 114.554 -0.194 0.000 2.777 16 T HA -0.055 4.296 4.350 0.001 0.000 0.266 16 T C 1.766 176.205 174.700 -0.435 0.000 1.040 16 T CA 1.126 63.044 62.100 -0.304 0.000 1.141 16 T CB -0.054 68.588 68.868 -0.376 0.000 0.868 16 T HN 0.170 nan 8.240 nan 0.000 0.444 17 L N -0.014 121.028 121.223 -0.302 0.000 2.093 17 L HA -0.096 4.245 4.340 0.001 0.000 0.208 17 L C 2.518 179.466 176.870 0.131 0.000 1.085 17 L CA 1.452 56.214 54.840 -0.130 0.000 0.755 17 L CB -0.693 41.321 42.059 -0.075 0.000 0.904 17 L HN 0.447 nan 8.230 nan 0.000 0.435 18 H N -1.869 117.207 119.070 0.010 0.000 2.352 18 H HA -0.240 4.317 4.556 0.001 0.000 0.299 18 H C 2.349 177.734 175.328 0.095 0.000 1.097 18 H CA 1.429 57.508 56.048 0.052 0.000 1.311 18 H CB 0.111 29.891 29.762 0.030 0.000 1.377 18 H HN 0.360 nan 8.280 nan 0.000 0.504 19 H N 0.142 119.286 119.070 0.124 0.000 2.321 19 H HA -0.174 4.383 4.556 0.002 0.000 0.300 19 H C 1.725 177.191 175.328 0.229 0.000 1.087 19 H CA 1.662 57.782 56.048 0.120 0.000 1.319 19 H CB -0.278 29.524 29.762 0.067 0.000 1.379 19 H HN 0.294 nan 8.280 nan 0.000 0.501 20 Y N 0.372 120.680 120.300 0.013 0.000 2.274 20 Y HA -0.138 4.413 4.550 0.001 0.000 0.290 20 Y C 2.443 178.318 175.900 -0.040 0.000 1.145 20 Y CA 1.367 59.435 58.100 -0.053 0.000 1.203 20 Y CB -0.859 37.626 38.460 0.041 0.000 0.984 20 Y HN 0.416 nan 8.280 nan 0.000 0.533 21 D N 0.167 120.680 120.400 0.189 0.000 2.084 21 D HA -0.157 4.484 4.640 0.001 0.000 0.196 21 D C 2.222 178.534 176.300 0.021 0.000 0.985 21 D CA 1.389 55.448 54.000 0.100 0.000 0.826 21 D CB -0.115 40.745 40.800 0.100 0.000 0.978 21 D HN 0.224 nan 8.370 nan 0.000 0.456 22 K N 0.464 120.869 120.400 0.009 0.000 2.074 22 K HA -0.148 4.173 4.320 0.001 0.000 0.209 22 K C 2.293 178.859 176.600 -0.058 0.000 1.048 22 K CA 1.733 58.006 56.287 -0.022 0.000 0.926 22 K CB -0.425 32.081 32.500 0.009 0.000 0.713 22 K HN 0.429 nan 8.250 nan 0.000 0.444 23 I N -3.451 117.047 120.570 -0.120 0.000 3.428 23 I HA 0.196 4.366 4.170 0.001 0.000 0.286 23 I C 0.921 176.982 176.117 -0.092 0.000 1.287 23 I CA 0.840 62.060 61.300 -0.133 0.000 1.396 23 I CB 0.027 37.886 38.000 -0.236 0.000 1.062 23 I HN 0.354 nan 8.210 nan 0.000 0.471 24 G N 1.922 110.682 108.800 -0.067 0.000 2.141 24 G HA2 -0.289 3.672 3.960 0.001 0.000 0.242 24 G HA3 -0.289 3.672 3.960 0.001 0.000 0.242 24 G C 0.496 175.354 174.900 -0.070 0.000 0.982 24 G CA 0.410 45.476 45.100 -0.057 0.000 0.662 24 G HN 0.445 nan 8.290 nan 0.000 0.527 25 L N -0.758 120.412 121.223 -0.087 0.000 2.127 25 L HA 0.654 4.995 4.340 0.001 0.000 0.203 25 L C 0.902 177.726 176.870 -0.078 0.000 1.080 25 L CA 1.583 56.340 54.840 -0.138 0.000 0.768 25 L CB 0.156 42.052 42.059 -0.271 0.000 0.924 25 L HN 0.474 nan 8.230 nan 0.000 0.444 26 L N 0.468 121.707 121.223 0.026 0.000 2.485 26 L HA 0.452 4.793 4.340 0.001 0.000 0.260 26 L C -1.452 175.500 176.870 0.137 0.000 0.998 26 L CA -0.246 54.664 54.840 0.117 0.000 0.883 26 L CB 1.470 43.675 42.059 0.244 0.000 1.196 26 L HN -0.232 nan 8.230 nan 0.000 0.443 27 V N 6.543 126.491 119.914 0.057 0.000 2.284 27 V HA 0.480 4.600 4.120 0.001 0.000 0.274 27 V C -1.847 174.212 176.094 -0.058 0.000 1.023 27 V CA -1.062 61.237 62.300 -0.001 0.000 0.808 27 V CB 0.823 32.634 31.823 -0.019 0.000 1.035 27 V HN 0.612 nan 8.190 nan 0.000 0.445 28 P HA 0.269 nan 4.420 nan 0.000 0.274 28 P C -0.479 176.702 177.300 -0.198 0.000 1.237 28 P CA -0.500 62.413 63.100 -0.313 0.000 0.793 28 P CB 0.888 32.027 31.700 -0.936 0.000 0.977 29 Q N 0.891 120.606 119.800 -0.142 0.000 2.454 29 Q HA 0.152 4.493 4.340 0.001 0.000 0.247 29 Q C 0.229 176.176 176.000 -0.087 0.000 1.028 29 Q CA 0.222 55.974 55.803 -0.085 0.000 0.910 29 Q CB 0.356 29.067 28.738 -0.044 0.000 1.276 29 Q HN 0.320 nan 8.270 nan 0.000 0.489 30 K N 1.560 121.931 120.400 -0.049 0.000 2.130 30 K HA 0.197 4.517 4.320 0.001 0.000 0.268 30 K C -0.247 176.360 176.600 0.012 0.000 0.983 30 K CA -0.514 55.762 56.287 -0.017 0.000 0.893 30 K CB 0.948 33.439 32.500 -0.017 0.000 1.066 30 K HN 0.558 nan 8.250 nan 0.000 0.450 31 D N 1.887 122.321 120.400 0.058 0.000 2.390 31 D HA -0.039 4.601 4.640 0.001 0.000 0.249 31 D C 0.033 176.356 176.300 0.038 0.000 1.144 31 D CA -0.005 54.046 54.000 0.084 0.000 0.880 31 D CB 0.890 41.766 40.800 0.126 0.000 1.182 31 D HN 0.286 nan 8.370 nan 0.000 0.451 32 D N 3.160 123.552 120.400 -0.013 0.000 2.263 32 D HA -0.131 4.510 4.640 0.001 0.000 0.208 32 D C 1.313 177.386 176.300 -0.379 0.000 0.971 32 D CA 0.925 54.783 54.000 -0.237 0.000 0.867 32 D CB 0.096 40.661 40.800 -0.392 0.000 0.929 32 D HN 0.622 nan 8.370 nan 0.000 0.492 33 W N 0.759 122.046 121.300 -0.022 0.000 2.630 33 W HA 0.013 4.674 4.660 0.001 0.000 0.275 33 W C 1.778 178.268 176.519 -0.047 0.000 1.192 33 W CA 0.214 57.539 57.345 -0.034 0.000 1.410 33 W CB -0.129 29.304 29.460 -0.045 0.000 1.075 33 W HN -0.010 nan 8.180 nan 0.000 0.581 34 N N -1.128 117.651 118.700 0.131 0.000 2.181 34 N HA 0.234 4.974 4.740 0.001 0.000 0.207 34 N C 1.389 176.968 175.510 0.114 0.000 1.182 34 N CA 0.661 53.725 53.050 0.023 0.000 0.893 34 N CB 0.281 38.626 38.487 -0.237 0.000 1.032 34 N HN 0.071 nan 8.380 nan 0.000 0.513 35 G N -0.825 108.049 108.800 0.122 0.000 2.184 35 G HA2 -0.318 3.643 3.960 0.001 0.000 0.264 35 G HA3 -0.318 3.643 3.960 0.001 0.000 0.264 35 G C -0.517 174.526 174.900 0.239 0.000 0.975 35 G CA 0.335 45.519 45.100 0.140 0.000 0.642 35 G HN 0.309 nan 8.290 nan 0.000 0.536 36 Y N 1.030 121.348 120.300 0.029 0.000 2.457 36 Y HA 0.421 4.972 4.550 0.001 0.000 0.341 36 Y C 1.670 177.570 175.900 -0.001 0.000 1.240 36 Y CA -0.922 57.196 58.100 0.031 0.000 1.437 36 Y CB 0.367 38.861 38.460 0.056 0.000 1.328 36 Y HN 0.205 nan 8.280 nan 0.000 0.588 37 R N 3.423 123.974 120.500 0.086 0.000 2.522 37 R HA 0.269 4.609 4.340 0.001 0.000 0.284 37 R C -0.634 175.657 176.300 -0.016 0.000 1.032 37 R CA 0.119 56.184 56.100 -0.059 0.000 1.049 37 R CB -0.117 30.095 30.300 -0.146 0.000 0.956 37 R HN 0.583 nan 8.270 nan 0.000 0.422 38 I N -0.104 120.399 120.570 -0.111 0.000 2.439 38 I HA 0.324 4.495 4.170 0.001 0.000 0.285 38 I C -1.053 175.003 176.117 -0.101 0.000 1.021 38 I CA -1.172 60.122 61.300 -0.010 0.000 1.091 38 I CB 1.204 39.236 38.000 0.053 0.000 1.242 38 I HN 0.396 nan 8.210 nan 0.000 0.439 39 Y N 4.120 124.460 120.300 0.067 0.000 2.327 39 Y HA 0.413 4.964 4.550 0.002 0.000 0.336 39 Y C 1.250 177.180 175.900 0.049 0.000 1.035 39 Y CA -0.179 57.954 58.100 0.056 0.000 1.165 39 Y CB 1.667 40.160 38.460 0.055 0.000 1.181 39 Y HN 0.768 nan 8.280 nan 0.000 0.494 40 S N 1.151 116.953 115.700 0.170 0.000 2.645 40 S HA 0.156 4.627 4.470 0.001 0.000 0.266 40 S C 0.876 175.548 174.600 0.119 0.000 1.258 40 S CA -0.692 57.578 58.200 0.117 0.000 0.990 40 S CB 1.014 64.261 63.200 0.079 0.000 0.967 40 S HN 0.789 nan 8.310 nan 0.000 0.556 41 E N 0.748 121.000 120.200 0.086 0.000 2.118 41 E HA -0.175 4.175 4.350 0.001 0.000 0.195 41 E C 1.894 178.540 176.600 0.076 0.000 0.992 41 E CA 1.277 57.721 56.400 0.074 0.000 0.804 41 E CB -0.201 29.534 29.700 0.057 0.000 0.741 41 E HN 0.613 nan 8.360 nan 0.000 0.458 42 K N 0.648 121.094 120.400 0.077 0.000 2.057 42 K HA -0.137 4.184 4.320 0.001 0.000 0.206 42 K C 1.732 178.387 176.600 0.091 0.000 1.050 42 K CA 1.286 57.620 56.287 0.077 0.000 0.935 42 K CB 0.008 32.548 32.500 0.067 0.000 0.715 42 K HN 0.069 nan 8.250 nan 0.000 0.439 43 D N 0.606 121.076 120.400 0.116 0.000 2.123 43 D HA -0.139 4.502 4.640 0.001 0.000 0.196 43 D C 1.952 178.334 176.300 0.136 0.000 0.992 43 D CA 0.977 55.075 54.000 0.162 0.000 0.833 43 D CB -0.257 40.717 40.800 0.289 0.000 0.954 43 D HN -0.055 nan 8.370 nan 0.000 0.455 44 V N 1.509 121.489 119.914 0.109 0.000 2.343 44 V HA -0.198 3.922 4.120 0.001 0.000 0.247 44 V C 1.890 178.018 176.094 0.056 0.000 1.051 44 V CA 1.637 63.972 62.300 0.058 0.000 1.036 44 V CB -0.344 31.507 31.823 0.046 0.000 0.654 44 V HN 0.057 nan 8.190 nan 0.000 0.451 45 D N -0.201 120.241 120.400 0.071 0.000 2.144 45 D HA -0.157 4.484 4.640 0.001 0.000 0.200 45 D C 2.169 178.522 176.300 0.089 0.000 0.978 45 D CA 1.215 55.262 54.000 0.079 0.000 0.833 45 D CB -0.136 40.714 40.800 0.083 0.000 0.961 45 D HN 0.411 nan 8.370 nan 0.000 0.470 46 K N 0.300 120.751 120.400 0.084 0.000 2.057 46 K HA -0.142 4.179 4.320 0.001 0.000 0.207 46 K C 2.095 178.736 176.600 0.069 0.000 1.049 46 K CA 0.603 56.933 56.287 0.072 0.000 0.931 46 K CB -0.162 32.368 32.500 0.050 0.000 0.714 46 K HN -0.010 nan 8.250 nan 0.000 0.440 47 L N 1.921 123.186 121.223 0.070 0.000 2.042 47 L HA -0.214 4.127 4.340 0.001 0.000 0.210 47 L C 2.450 179.346 176.870 0.044 0.000 1.076 47 L CA 1.798 56.680 54.840 0.069 0.000 0.749 47 L CB -0.758 41.332 42.059 0.053 0.000 0.893 47 L HN 0.342 nan 8.230 nan 0.000 0.432 48 Q N -0.816 119.003 119.800 0.032 0.000 2.096 48 Q HA -0.311 4.030 4.340 0.001 0.000 0.204 48 Q C 2.323 178.361 176.000 0.064 0.000 0.982 48 Q CA 2.364 58.166 55.803 -0.002 0.000 0.850 48 Q CB -0.174 28.591 28.738 0.045 0.000 0.901 48 Q HN 0.741 nan 8.270 nan 0.000 0.422 49 Q N -0.054 119.835 119.800 0.148 0.000 2.119 49 Q HA -0.117 4.223 4.340 0.001 0.000 0.201 49 Q C 2.108 178.212 176.000 0.173 0.000 0.972 49 Q CA 1.048 56.966 55.803 0.191 0.000 0.847 49 Q CB -0.037 28.807 28.738 0.177 0.000 0.903 49 Q HN 0.480 nan 8.270 nan 0.000 0.433 50 I N 0.540 121.199 120.570 0.149 0.000 2.163 50 I HA -0.343 3.827 4.170 0.001 0.000 0.243 50 I C 2.101 178.292 176.117 0.123 0.000 1.085 50 I CA 1.118 62.502 61.300 0.141 0.000 1.347 50 I CB -0.248 37.748 38.000 -0.005 0.000 1.044 50 I HN 0.290 nan 8.210 nan 0.000 0.408 51 L N -0.685 120.560 121.223 0.036 0.000 2.083 51 L HA -0.212 4.129 4.340 0.001 0.000 0.209 51 L C 2.539 179.357 176.870 -0.085 0.000 1.083 51 L CA 1.301 56.115 54.840 -0.043 0.000 0.752 51 L CB -0.612 41.355 42.059 -0.153 0.000 0.899 51 L HN 0.136 nan 8.230 nan 0.000 0.433 52 F N -0.448 119.470 119.950 -0.054 0.000 2.134 52 F HA -0.210 4.318 4.527 0.001 0.000 0.299 52 F C 2.245 177.939 175.800 -0.177 0.000 1.097 52 F CA 1.471 59.382 58.000 -0.148 0.000 1.264 52 F CB -0.732 38.108 39.000 -0.268 0.000 1.001 52 F HN -0.086 nan 8.300 nan 0.000 0.479 53 F N 0.247 120.218 119.950 0.033 0.000 2.186 53 F HA -0.156 4.371 4.527 0.001 0.000 0.299 53 F C 2.232 178.057 175.800 0.041 0.000 1.090 53 F CA 1.113 59.008 58.000 -0.176 0.000 1.307 53 F CB -0.620 38.184 39.000 -0.327 0.000 1.019 53 F HN -0.220 nan 8.300 nan 0.000 0.489 54 K N 0.200 120.750 120.400 0.251 0.000 2.097 54 K HA -0.167 4.154 4.320 0.001 0.000 0.205 54 K C 2.030 178.749 176.600 0.200 0.000 1.050 54 K CA 1.118 57.538 56.287 0.221 0.000 0.938 54 K CB -0.560 32.042 32.500 0.170 0.000 0.718 54 K HN 0.187 nan 8.250 nan 0.000 0.442 55 E N 1.177 121.470 120.200 0.156 0.000 2.118 55 E HA -0.125 4.226 4.350 0.001 0.000 0.195 55 E C 1.429 178.148 176.600 0.199 0.000 0.992 55 E CA 1.087 57.574 56.400 0.145 0.000 0.804 55 E CB -0.206 29.566 29.700 0.119 0.000 0.741 55 E HN 0.233 nan 8.360 nan 0.000 0.458 56 L N 0.558 121.944 121.223 0.272 0.000 2.627 56 L HA 0.064 4.405 4.340 0.001 0.000 0.232 56 L C -0.108 177.048 176.870 0.476 0.000 1.150 56 L CA 0.261 55.326 54.840 0.375 0.000 0.917 56 L CB -0.205 42.123 42.059 0.449 0.000 1.104 56 L HN 0.056 nan 8.230 nan 0.000 0.445 57 D N -0.776 119.849 120.400 0.375 0.000 2.870 57 D HA -0.215 4.426 4.640 0.001 0.000 0.228 57 D C -0.105 176.385 176.300 0.318 0.000 1.147 57 D CA 0.881 55.057 54.000 0.294 0.000 0.757 57 D CB -1.533 39.390 40.800 0.204 0.000 1.091 57 D HN 0.198 nan 8.370 nan 0.000 0.429 58 F N 0.907 120.955 119.950 0.163 0.000 2.456 58 F HA 0.245 4.772 4.527 0.001 0.000 0.358 58 F C -1.204 174.605 175.800 0.015 0.000 1.095 58 F CA -1.602 56.437 58.000 0.066 0.000 1.216 58 F CB 0.674 39.678 39.000 0.007 0.000 1.125 58 F HN -0.212 nan 8.300 nan 0.000 0.549 59 P HA 0.038 nan 4.420 nan 0.000 0.272 59 P C 0.716 178.024 177.300 0.014 0.000 1.223 59 P CA -0.094 63.035 63.100 0.049 0.000 0.784 59 P CB 1.012 32.716 31.700 0.007 0.000 0.923 60 L N 0.916 122.150 121.223 0.017 0.000 2.127 60 L HA -0.220 4.121 4.340 0.001 0.000 0.211 60 L C 2.517 179.329 176.870 -0.096 0.000 1.089 60 L CA 1.766 56.579 54.840 -0.045 0.000 0.757 60 L CB -0.749 41.307 42.059 -0.006 0.000 0.899 60 L HN 0.423 nan 8.230 nan 0.000 0.434 61 K N 0.873 121.233 120.400 -0.067 0.000 2.057 61 K HA -0.236 4.085 4.320 0.001 0.000 0.207 61 K C 2.109 178.633 176.600 -0.127 0.000 1.049 61 K CA 1.484 57.720 56.287 -0.085 0.000 0.931 61 K CB -0.023 32.444 32.500 -0.054 0.000 0.714 61 K HN -0.081 nan 8.250 nan 0.000 0.440 62 K N 0.671 120.980 120.400 -0.153 0.000 2.062 62 K HA 0.057 4.378 4.320 0.001 0.000 0.205 62 K C 1.769 178.211 176.600 -0.263 0.000 1.051 62 K CA 1.379 57.534 56.287 -0.221 0.000 0.941 62 K CB -0.263 32.026 32.500 -0.352 0.000 0.719 62 K HN 0.240 nan 8.250 nan 0.000 0.440 63 I N 0.651 121.052 120.570 -0.282 0.000 2.163 63 I HA -0.322 3.848 4.170 0.001 0.000 0.243 63 I C 2.669 178.567 176.117 -0.365 0.000 1.085 63 I CA 1.580 62.599 61.300 -0.468 0.000 1.347 63 I CB -0.321 37.465 38.000 -0.357 0.000 1.044 63 I HN 0.377 nan 8.210 nan 0.000 0.408 64 Q N 0.564 120.210 119.800 -0.257 0.000 2.124 64 Q HA -0.251 4.089 4.340 0.001 0.000 0.202 64 Q C 2.283 178.165 176.000 -0.197 0.000 0.977 64 Q CA 1.509 57.182 55.803 -0.217 0.000 0.850 64 Q CB 0.049 28.685 28.738 -0.169 0.000 0.901 64 Q HN 0.538 nan 8.270 nan 0.000 0.429 65 Q N 0.014 119.709 119.800 -0.175 0.000 2.061 65 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 65 Q C 2.131 178.047 176.000 -0.139 0.000 0.984 65 Q CA 1.576 57.299 55.803 -0.133 0.000 0.846 65 Q CB -0.131 28.540 28.738 -0.112 0.000 0.902 65 Q HN 0.463 nan 8.270 nan 0.000 0.421 66 I N 0.580 121.033 120.570 -0.195 0.000 2.163 66 I HA -0.308 3.863 4.170 0.001 0.000 0.243 66 I C 2.157 178.139 176.117 -0.226 0.000 1.085 66 I CA 1.219 62.427 61.300 -0.153 0.000 1.347 66 I CB -0.241 37.596 38.000 -0.273 0.000 1.044 66 I HN 0.202 nan 8.210 nan 0.000 0.408 67 L N -0.085 120.894 121.223 -0.407 0.000 2.217 67 L HA -0.154 4.187 4.340 0.001 0.000 0.211 67 L C 1.539 178.132 176.870 -0.463 0.000 1.107 67 L CA 0.909 55.337 54.840 -0.687 0.000 0.783 67 L CB -0.507 41.247 42.059 -0.509 0.000 0.919 67 L HN 0.229 nan 8.230 nan 0.000 0.442 68 D N -0.744 119.509 120.400 -0.245 0.000 2.349 68 D HA -0.043 4.598 4.640 0.001 0.000 0.215 68 D C 0.425 176.689 176.300 -0.060 0.000 1.016 68 D CA 0.333 54.251 54.000 -0.136 0.000 0.870 68 D CB -0.170 40.566 40.800 -0.107 0.000 0.917 68 D HN 0.189 nan 8.370 nan 0.000 0.524 69 D N 0.493 120.875 120.400 -0.030 0.000 2.458 69 D HA -0.010 4.631 4.640 0.001 0.000 0.243 69 D C -1.578 174.774 176.300 0.087 0.000 1.146 69 D CA -1.280 52.745 54.000 0.041 0.000 0.877 69 D CB 1.464 42.313 40.800 0.081 0.000 1.176 69 D HN -0.106 nan 8.370 nan 0.000 0.461 70 P HA -0.080 nan 4.420 nan 0.000 0.219 70 P C 0.896 178.248 177.300 0.086 0.000 1.146 70 P CA 0.956 64.095 63.100 0.065 0.000 0.808 70 P CB 0.125 31.848 31.700 0.038 0.000 0.779 71 L N -2.584 118.693 121.223 0.090 0.000 2.612 71 L HA 0.144 4.485 4.340 0.001 0.000 0.230 71 L C 0.833 177.767 176.870 0.106 0.000 1.140 71 L CA -0.662 54.224 54.840 0.076 0.000 0.896 71 L CB -0.725 41.366 42.059 0.054 0.000 1.065 71 L HN -0.065 nan 8.230 nan 0.000 0.447 72 F N 2.202 122.158 119.950 0.011 0.000 2.602 72 F HA -0.008 4.519 4.527 -0.000 0.000 0.385 72 F C 0.467 176.278 175.800 0.019 0.000 1.063 72 F CA -0.008 58.003 58.000 0.018 0.000 1.233 72 F CB 0.222 39.232 39.000 0.017 0.000 1.067 72 F HN -0.049 nan 8.300 nan 0.000 0.564 73 D N 6.526 126.474 120.400 -0.753 0.000 2.469 73 D HA 0.106 4.747 4.640 0.001 0.000 0.251 73 D C 0.602 176.359 176.300 -0.904 0.000 1.173 73 D CA -0.394 53.223 54.000 -0.638 0.000 0.882 73 D CB 1.434 42.064 40.800 -0.283 0.000 1.129 73 D HN 0.772 nan 8.370 nan 0.000 0.549 74 K N 3.210 123.076 120.400 -0.890 0.000 2.097 74 K HA -0.146 4.175 4.320 0.001 0.000 0.206 74 K C 1.213 177.660 176.600 -0.255 0.000 1.049 74 K CA 1.040 56.996 56.287 -0.552 0.000 0.933 74 K CB 0.265 32.688 32.500 -0.129 0.000 0.717 74 K HN 0.244 nan 8.250 nan 0.000 0.442 75 N N 0.473 119.048 118.700 -0.207 0.000 2.084 75 N HA -0.149 4.591 4.740 0.001 0.000 0.190 75 N C 1.791 177.224 175.510 -0.128 0.000 1.030 75 N CA 1.363 54.333 53.050 -0.133 0.000 0.849 75 N CB -0.410 38.014 38.487 -0.104 0.000 1.012 75 N HN 0.009 nan 8.380 nan 0.000 0.423 76 V N 1.428 121.252 119.914 -0.150 0.000 2.358 76 V HA -0.158 3.963 4.120 0.001 0.000 0.246 76 V C 2.393 178.439 176.094 -0.080 0.000 1.047 76 V CA 1.718 63.955 62.300 -0.106 0.000 1.035 76 V CB -0.991 30.772 31.823 -0.100 0.000 0.658 76 V HN 0.295 nan 8.190 nan 0.000 0.452 77 A N -0.129 122.629 122.820 -0.102 0.000 1.902 77 A HA -0.160 4.160 4.320 0.001 0.000 0.217 77 A C 2.226 179.775 177.584 -0.058 0.000 1.181 77 A CA 1.800 53.846 52.037 0.015 0.000 0.623 77 A CB -0.563 18.541 19.000 0.174 0.000 0.818 77 A HN 0.494 nan 8.150 nan 0.000 0.443 78 L N -0.356 120.801 121.223 -0.110 0.000 2.046 78 L HA -0.136 4.205 4.340 0.001 0.000 0.208 78 L C 0.941 177.712 176.870 -0.166 0.000 1.077 78 L CA 0.644 55.375 54.840 -0.182 0.000 0.747 78 L CB -0.757 41.205 42.059 -0.162 0.000 0.896 78 L HN 0.326 nan 8.230 nan 0.000 0.432 82 R N 0.736 121.156 120.500 -0.134 0.000 2.075 82 R HA -0.171 4.170 4.340 0.001 0.000 0.232 82 R C 2.014 178.306 176.300 -0.014 0.000 1.126 82 R CA 2.129 58.163 56.100 -0.111 0.000 0.963 82 R CB -0.129 30.105 30.300 -0.110 0.000 0.858 82 R HN 0.284 nan 8.270 nan 0.000 0.435 83 H N 0.422 119.464 119.070 -0.046 0.000 2.319 83 H HA -0.109 4.447 4.556 0.001 0.000 0.299 83 H C 1.926 177.263 175.328 0.015 0.000 1.092 83 H CA 2.301 58.343 56.048 -0.010 0.000 1.302 83 H CB -0.238 29.528 29.762 0.007 0.000 1.373 83 H HN 0.190 nan 8.280 nan 0.000 0.497 84 L N -0.658 120.587 121.223 0.036 0.000 2.046 84 L HA -0.132 4.209 4.340 0.001 0.000 0.208 84 L C 2.421 179.283 176.870 -0.013 0.000 1.077 84 L CA 0.835 55.687 54.840 0.021 0.000 0.747 84 L CB -0.357 41.813 42.059 0.185 0.000 0.896 84 L HN 0.304 nan 8.230 nan 0.000 0.432 85 L N -0.134 121.082 121.223 -0.013 0.000 2.141 85 L HA -0.140 4.200 4.340 0.001 0.000 0.209 85 L C 2.251 179.103 176.870 -0.029 0.000 1.094 85 L CA 1.583 56.422 54.840 -0.002 0.000 0.763 85 L CB -0.259 41.796 42.059 -0.007 0.000 0.908 85 L HN 0.094 nan 8.230 nan 0.000 0.437 86 I N -0.773 119.757 120.570 -0.067 0.000 2.226 86 I HA -0.280 3.891 4.170 0.001 0.000 0.245 86 I C 2.294 178.353 176.117 -0.097 0.000 1.100 86 I CA 1.234 62.489 61.300 -0.075 0.000 1.374 86 I CB -0.289 37.664 38.000 -0.080 0.000 1.057 86 I HN 0.323 nan 8.210 nan 0.000 0.413 87 E N 0.737 120.843 120.200 -0.157 0.000 2.110 87 E HA -0.285 4.066 4.350 0.001 0.000 0.193 87 E C 2.135 178.695 176.600 -0.067 0.000 0.988 87 E CA 1.152 57.469 56.400 -0.138 0.000 0.804 87 E CB -0.076 29.511 29.700 -0.189 0.000 0.745 87 E HN 0.371 nan 8.360 nan 0.000 0.458 88 K N 1.657 122.036 120.400 -0.035 0.000 2.026 88 K HA -0.212 4.109 4.320 0.001 0.000 0.208 88 K C 2.190 178.784 176.600 -0.010 0.000 1.048 88 K CA 1.429 57.715 56.287 -0.001 0.000 0.929 88 K CB 0.009 32.531 32.500 0.038 0.000 0.713 88 K HN -0.117 nan 8.250 nan 0.000 0.439 89 K N 0.618 121.010 120.400 -0.014 0.000 2.063 89 K HA -0.224 4.097 4.320 0.001 0.000 0.208 89 K C 2.106 178.688 176.600 -0.030 0.000 1.048 89 K CA 1.901 58.179 56.287 -0.015 0.000 0.928 89 K CB -0.007 32.484 32.500 -0.014 0.000 0.713 89 K HN 0.299 nan 8.250 nan 0.000 0.442 90 Q N -0.175 119.600 119.800 -0.041 0.000 2.124 90 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 90 Q C 2.221 178.187 176.000 -0.056 0.000 0.977 90 Q CA 1.412 57.187 55.803 -0.047 0.000 0.850 90 Q CB -0.105 28.602 28.738 -0.052 0.000 0.901 90 Q HN 0.290 nan 8.270 nan 0.000 0.429 91 R N 0.823 121.288 120.500 -0.058 0.000 2.092 91 R HA -0.097 4.244 4.340 0.001 0.000 0.231 91 R C 2.009 178.255 176.300 -0.090 0.000 1.119 91 R CA 1.016 57.070 56.100 -0.077 0.000 0.970 91 R CB -0.072 30.188 30.300 -0.067 0.000 0.864 91 R HN 0.234 nan 8.270 nan 0.000 0.440 92 I N 0.651 121.184 120.570 -0.060 0.000 2.315 92 I HA -0.206 3.965 4.170 0.001 0.000 0.248 92 I C 1.915 177.992 176.117 -0.067 0.000 1.117 92 I CA 1.306 62.571 61.300 -0.057 0.000 1.404 92 I CB -0.231 37.756 38.000 -0.022 0.000 1.071 92 I HN 0.300 nan 8.210 nan 0.000 0.419 93 E N 0.177 120.343 120.200 -0.057 0.000 2.077 93 E HA -0.109 4.242 4.350 0.001 0.000 0.193 93 E C 0.990 177.546 176.600 -0.074 0.000 0.989 93 E CA 0.954 57.321 56.400 -0.055 0.000 0.800 93 E CB -0.057 29.618 29.700 -0.043 0.000 0.746 93 E HN 0.426 nan 8.360 nan 0.000 0.452 97 A N 0.100 122.874 122.820 -0.077 0.000 1.902 97 A HA -0.144 4.177 4.320 0.001 0.000 0.217 97 A C 2.045 179.586 177.584 -0.072 0.000 1.181 97 A CA 2.580 54.578 52.037 -0.064 0.000 0.623 97 A CB -0.713 18.251 19.000 -0.060 0.000 0.818 97 A HN 0.371 nan 8.150 nan 0.000 0.443 98 T N 0.051 114.542 114.554 -0.104 0.000 2.788 98 T HA -0.117 4.234 4.350 0.001 0.000 0.268 98 T C 1.803 176.451 174.700 -0.086 0.000 1.044 98 T CA 1.460 63.494 62.100 -0.110 0.000 1.139 98 T CB -0.314 68.447 68.868 -0.178 0.000 0.867 98 T HN 0.291 nan 8.240 nan 0.000 0.454 99 L N 1.629 122.802 121.223 -0.082 0.000 2.093 99 L HA -0.049 4.292 4.340 0.001 0.000 0.208 99 L C 1.789 178.639 176.870 -0.034 0.000 1.085 99 L CA 1.797 56.609 54.840 -0.046 0.000 0.755 99 L CB -0.750 41.288 42.059 -0.035 0.000 0.904 99 L HN 0.071 nan 8.230 nan 0.000 0.435 100 D N -0.585 119.793 120.400 -0.037 0.000 2.117 100 D HA -0.169 4.472 4.640 0.001 0.000 0.197 100 D C 2.334 178.618 176.300 -0.026 0.000 0.987 100 D CA 1.420 55.404 54.000 -0.027 0.000 0.829 100 D CB -0.121 40.663 40.800 -0.027 0.000 0.961 100 D HN 0.360 nan 8.370 nan 0.000 0.460 101 L N 0.572 121.776 121.223 -0.032 0.000 2.046 101 L HA -0.148 4.193 4.340 0.001 0.000 0.208 101 L C 2.483 179.337 176.870 -0.027 0.000 1.077 101 L CA 1.135 55.958 54.840 -0.028 0.000 0.747 101 L CB -0.698 41.342 42.059 -0.033 0.000 0.896 101 L HN 0.012 nan 8.230 nan 0.000 0.432 102 T N 0.212 114.746 114.554 -0.033 0.000 2.788 102 T HA -0.156 4.195 4.350 0.001 0.000 0.268 102 T C 1.904 176.593 174.700 -0.019 0.000 1.044 102 T CA 1.324 63.406 62.100 -0.031 0.000 1.139 102 T CB -0.204 68.643 68.868 -0.034 0.000 0.867 102 T HN 0.200 nan 8.240 nan 0.000 0.454 103 I N 0.549 121.109 120.570 -0.016 0.000 2.226 103 I HA -0.167 4.004 4.170 0.001 0.000 0.245 103 I C 2.541 178.652 176.117 -0.010 0.000 1.100 103 I CA 1.319 62.612 61.300 -0.011 0.000 1.374 103 I CB -0.232 37.763 38.000 -0.009 0.000 1.057 103 I HN 0.183 nan 8.210 nan 0.000 0.413 104 K N 0.395 120.788 120.400 -0.012 0.000 2.057 104 K HA -0.209 4.112 4.320 0.001 0.000 0.207 104 K C 1.916 178.511 176.600 -0.008 0.000 1.049 104 K CA 1.747 58.028 56.287 -0.009 0.000 0.931 104 K CB -0.315 32.179 32.500 -0.010 0.000 0.714 104 K HN 0.187 nan 8.250 nan 0.000 0.440 105 N N 1.112 119.806 118.700 -0.011 0.000 2.094 105 N HA -0.191 4.550 4.740 0.001 0.000 0.191 105 N C 1.630 177.136 175.510 -0.006 0.000 1.023 105 N CA 1.330 54.375 53.050 -0.009 0.000 0.857 105 N CB 0.083 38.562 38.487 -0.014 0.000 1.013 105 N HN 0.083 nan 8.380 nan 0.000 0.426 106 E N 0.247 120.442 120.200 -0.007 0.000 2.204 106 E HA -0.107 4.244 4.350 0.001 0.000 0.195 106 E C 1.288 177.887 176.600 -0.003 0.000 0.990 106 E CA 0.899 57.297 56.400 -0.004 0.000 0.821 106 E CB -0.008 29.689 29.700 -0.004 0.000 0.750 106 E HN 0.494 nan 8.360 nan 0.000 0.477 107 K N -0.992 119.406 120.400 -0.003 0.000 2.426 107 K HA 0.107 4.428 4.320 0.001 0.000 0.193 107 K C 1.024 177.623 176.600 -0.002 0.000 1.028 107 K CA 0.516 56.801 56.287 -0.002 0.000 1.047 107 K CB 0.571 33.069 32.500 -0.003 0.000 0.821 107 K HN 0.170 nan 8.250 nan 0.000 0.513 108 G N 1.818 110.617 108.800 -0.002 0.000 2.143 108 G HA2 -0.304 3.657 3.960 0.001 0.000 0.249 108 G HA3 -0.304 3.657 3.960 0.001 0.000 0.249 108 G C 0.527 175.427 174.900 -0.001 0.000 0.981 108 G CA 0.520 45.620 45.100 -0.001 0.000 0.665 108 G HN 0.437 nan 8.290 nan 0.000 0.528 109 E N -0.439 119.759 120.200 -0.002 0.000 2.152 109 E HA 0.183 4.533 4.350 0.001 0.000 0.192 109 E C 1.615 178.213 176.600 -0.002 0.000 0.983 109 E CA 1.211 57.609 56.400 -0.003 0.000 0.818 109 E CB 0.118 29.815 29.700 -0.004 0.000 0.758 109 E HN 0.917 nan 8.360 nan 0.000 0.467 110 I N -2.839 117.729 120.570 -0.003 0.000 3.264 110 I HA 0.473 4.643 4.170 0.001 0.000 0.315 110 I C -0.155 175.961 176.117 -0.001 0.000 1.154 110 I CA -1.110 60.189 61.300 -0.002 0.000 0.962 110 I CB 2.306 40.303 38.000 -0.004 0.000 1.265 110 I HN -0.229 nan 8.210 nan 0.000 0.463 114 N N 0.744 119.512 118.700 0.113 0.000 2.094 114 N HA -0.107 4.633 4.740 0.001 0.000 0.191 114 N C 1.698 177.369 175.510 0.269 0.000 1.023 114 N CA 1.806 54.980 53.050 0.207 0.000 0.857 114 N CB -0.382 38.219 38.487 0.190 0.000 1.013 114 N HN 0.737 nan 8.380 nan 0.000 0.426 115 K N 1.222 121.726 120.400 0.174 0.000 2.063 115 K HA -0.138 4.183 4.320 0.001 0.000 0.208 115 K C 1.613 178.304 176.600 0.152 0.000 1.048 115 K CA 1.378 57.764 56.287 0.165 0.000 0.928 115 K CB -0.008 32.550 32.500 0.097 0.000 0.713 115 K HN 0.246 nan 8.250 nan 0.000 0.442 116 E N 0.308 120.563 120.200 0.092 0.000 2.110 116 E HA -0.171 4.180 4.350 0.001 0.000 0.193 116 E C 1.886 178.495 176.600 0.015 0.000 0.988 116 E CA 1.254 57.680 56.400 0.043 0.000 0.804 116 E CB 0.106 29.817 29.700 0.018 0.000 0.745 116 E HN 0.292 nan 8.360 nan 0.000 0.458 117 K N -0.277 120.119 120.400 -0.007 0.000 2.280 117 K HA -0.096 4.225 4.320 0.001 0.000 0.202 117 K C 0.940 177.332 176.600 -0.346 0.000 1.047 117 K CA 0.870 57.027 56.287 -0.216 0.000 0.942 117 K CB 0.075 32.369 32.500 -0.344 0.000 0.739 117 K HN 0.112 nan 8.250 nan 0.000 0.457 118 F N 0.271 120.334 119.950 0.189 0.000 2.654 118 F HA 0.115 4.643 4.527 0.001 0.000 0.303 118 F C 0.295 176.219 175.800 0.206 0.000 1.099 118 F CA -0.400 57.808 58.000 0.346 0.000 1.270 118 F CB 0.465 39.626 39.000 0.267 0.000 1.024 118 F HN -0.304 nan 8.300 nan 0.000 0.548 119 T N 0.638 115.274 114.554 0.137 0.000 2.817 119 T HA 0.372 4.723 4.350 0.001 0.000 0.295 119 T C 1.182 175.790 174.700 -0.153 0.000 0.958 119 T CA 1.128 63.235 62.100 0.012 0.000 1.157 119 T CB 0.527 69.388 68.868 -0.012 0.000 0.898 119 T HN 0.629 nan 8.240 nan 0.000 0.536 120 G N 2.873 111.580 108.800 -0.155 0.000 2.238 120 G HA2 -0.199 3.762 3.960 0.001 0.000 0.217 120 G HA3 -0.199 3.762 3.960 0.001 0.000 0.217 120 G C -0.032 174.658 174.900 -0.350 0.000 0.996 120 G CA -0.797 44.137 45.100 -0.277 0.000 0.632 120 G HN 0.596 nan 8.290 nan 0.000 0.503 121 F N 2.102 121.990 119.950 -0.104 0.000 2.445 121 F HA 0.629 5.157 4.527 0.001 0.000 0.359 121 F C 0.190 175.672 175.800 -0.530 0.000 1.101 121 F CA -0.997 56.824 58.000 -0.299 0.000 1.177 121 F CB 1.458 40.393 39.000 -0.109 0.000 1.110 121 F HN -0.043 nan 8.300 nan 0.000 0.522 122 D N 3.575 123.630 120.400 -0.574 0.000 2.575 122 D HA 0.315 4.956 4.640 0.001 0.000 0.250 122 D C -0.834 175.159 176.300 -0.512 0.000 1.279 122 D CA -0.365 53.369 54.000 -0.444 0.000 0.925 122 D CB 0.592 41.284 40.800 -0.181 0.000 1.261 122 D HN 0.200 nan 8.370 nan 0.000 0.567 123 F N 1.494 121.497 119.950 0.088 0.000 2.805 123 F HA 0.204 4.732 4.527 0.001 0.000 0.317 123 F C 1.467 177.281 175.800 0.024 0.000 1.146 123 F CA -0.385 57.651 58.000 0.060 0.000 1.265 123 F CB 0.349 39.384 39.000 0.058 0.000 0.992 123 F HN 0.282 nan 8.300 nan 0.000 0.511 124 S N -2.923 112.840 115.700 0.104 0.000 2.733 124 S HA 0.014 4.485 4.470 0.001 0.000 0.270 124 S C 1.666 176.267 174.600 0.001 0.000 1.062 124 S CA 0.343 58.573 58.200 0.050 0.000 1.256 124 S CB -0.520 62.707 63.200 0.045 0.000 1.187 124 S HN 0.137 nan 8.310 nan 0.000 0.666 125 S N 2.802 118.502 115.700 -0.000 0.000 2.353 125 S HA -0.059 4.412 4.470 0.001 0.000 0.222 125 S C 0.807 175.386 174.600 -0.035 0.000 1.035 125 S CA 1.232 59.425 58.200 -0.012 0.000 1.025 125 S CB -1.052 62.145 63.200 -0.005 0.000 0.902 125 S HN 0.545 nan 8.310 nan 0.000 0.440 126 N N 3.309 121.991 118.700 -0.031 0.000 2.406 126 N HA 0.319 5.059 4.740 0.001 0.000 0.251 126 N C -1.831 173.562 175.510 -0.194 0.000 1.069 126 N CA -2.436 50.560 53.050 -0.089 0.000 0.947 126 N CB 1.462 39.947 38.487 -0.003 0.000 1.111 126 N HN 0.108 nan 8.380 nan 0.000 0.497 127 P HA -0.044 nan 4.420 nan 0.000 0.236 127 P C 0.203 177.227 177.300 -0.461 0.000 1.177 127 P CA 0.963 63.797 63.100 -0.444 0.000 0.773 127 P CB -0.004 31.370 31.700 -0.543 0.000 0.878 128 Y N 0.238 120.455 120.300 -0.138 0.000 2.511 128 Y HA 0.115 4.666 4.550 0.002 0.000 0.279 128 Y C 1.416 177.259 175.900 -0.096 0.000 1.157 128 Y CA -0.438 57.574 58.100 -0.147 0.000 1.300 128 Y CB -0.342 37.960 38.460 -0.263 0.000 1.052 128 Y HN 0.017 nan 8.280 nan 0.000 0.529 129 E N 2.462 122.670 120.200 0.012 0.000 2.344 129 E HA -0.003 4.347 4.350 0.001 0.000 0.270 129 E C -0.540 176.062 176.600 0.003 0.000 1.021 129 E CA -0.217 56.201 56.400 0.031 0.000 0.887 129 E CB 0.650 30.380 29.700 0.050 0.000 0.997 129 E HN 0.187 nan 8.360 nan 0.000 0.429 130 E N 3.815 124.010 120.200 -0.009 0.000 2.197 130 E HA 0.011 4.361 4.350 0.001 0.000 0.281 130 E C 0.370 176.915 176.600 -0.091 0.000 0.995 130 E CA -0.188 56.172 56.400 -0.065 0.000 0.808 130 E CB 1.716 31.363 29.700 -0.088 0.000 1.093 130 E HN 0.726 nan 8.360 nan 0.000 0.394 131 E N 3.172 123.288 120.200 -0.141 0.000 2.118 131 E HA -0.212 4.138 4.350 0.001 0.000 0.195 131 E C 1.595 178.037 176.600 -0.262 0.000 0.992 131 E CA 1.736 58.041 56.400 -0.160 0.000 0.804 131 E CB 0.096 29.703 29.700 -0.154 0.000 0.741 131 E HN 0.593 nan 8.360 nan 0.000 0.458 132 A N 0.810 123.325 122.820 -0.508 0.000 1.930 132 A HA -0.150 4.170 4.320 0.001 0.000 0.217 132 A C 2.228 179.714 177.584 -0.163 0.000 1.175 132 A CA 1.561 53.172 52.037 -0.709 0.000 0.627 132 A CB -0.539 17.933 19.000 -0.880 0.000 0.815 132 A HN 0.270 nan 8.150 nan 0.000 0.443 133 R N -0.704 119.734 120.500 -0.104 0.000 2.148 133 R HA -0.093 4.248 4.340 0.001 0.000 0.223 133 R C 1.942 178.272 176.300 0.050 0.000 1.088 133 R CA 1.703 57.803 56.100 -0.001 0.000 0.985 133 R CB -0.106 30.197 30.300 0.005 0.000 0.880 133 R HN 0.352 nan 8.270 nan 0.000 0.451 134 K N -0.114 120.311 120.400 0.042 0.000 2.098 134 K HA 0.096 4.417 4.320 0.001 0.000 0.203 134 K C 1.234 177.885 176.600 0.085 0.000 1.051 134 K CA 1.098 57.438 56.287 0.088 0.000 0.957 134 K CB 0.369 32.930 32.500 0.102 0.000 0.738 134 K HN 0.218 nan 8.250 nan 0.000 0.447 135 L N -0.760 120.520 121.223 0.096 0.000 3.086 135 L HA 0.282 4.623 4.340 0.001 0.000 0.274 135 L C -0.311 176.739 176.870 0.300 0.000 1.184 135 L CA -0.619 54.293 54.840 0.121 0.000 1.002 135 L CB 0.403 42.447 42.059 -0.025 0.000 1.383 135 L HN 0.117 nan 8.230 nan 0.000 0.582 136 W N 0.228 121.494 121.300 -0.056 0.000 3.365 136 W HA 0.748 5.409 4.660 0.002 0.000 0.477 136 W C 0.598 177.103 176.519 -0.023 0.000 1.356 136 W CA -0.579 56.740 57.345 -0.042 0.000 1.038 136 W CB -0.109 29.327 29.460 -0.039 0.000 2.489 136 W HN -0.185 nan 8.180 nan 0.000 0.680 137 G N 0.000 108.976 108.800 0.293 0.000 5.446 137 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 137 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 137 G CA 0.000 45.196 45.100 0.160 0.000 0.502 137 G HN 0.000 nan 8.290 nan 0.000 0.925