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 1wab_1_A DATA FIRST_RESID 5 DATA SEQUENCE ENPASKPTPV QDVQGDGRWM SLHHRFVADS KDKEPEVVFI GDSLVQLMHQ DATA SEQUENCE CEIWRELFSP LHALNFGIGG DSTQHVLWRL ENGELEHIRP KIVVVWVGTN DATA SEQUENCE NHGHTAEQVT GGIKAIVQLV NERQPQARVV VLGLLPRGQH PNPLREKNRR DATA SEQUENCE VNELVRAALA GHPRAHFLDA DPGFVHSDGT ISHHDMYDYL HLSRLGYTPV DATA SEQUENCE CRALHSLLLR LL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.566 176.600 -0.056 0.000 1.382 5 E CA 0.000 56.380 56.400 -0.032 0.000 0.976 5 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 6 N N 3.302 121.961 118.700 -0.068 0.000 2.420 6 N HA 0.122 4.862 4.740 0.000 0.000 0.262 6 N C -1.524 173.892 175.510 -0.158 0.000 1.144 6 N CA -1.506 51.474 53.050 -0.117 0.000 0.952 6 N CB 0.881 39.312 38.487 -0.094 0.000 1.081 6 N HN 0.169 nan 8.380 nan 0.000 0.480 7 P HA -0.129 nan 4.420 nan 0.000 0.220 7 P C 0.724 177.853 177.300 -0.285 0.000 1.148 7 P CA 0.885 63.835 63.100 -0.249 0.000 0.803 7 P CB 0.118 31.664 31.700 -0.258 0.000 0.782 8 A N 0.585 123.144 122.820 -0.435 0.000 2.119 8 A HA -0.045 4.275 4.320 0.000 0.000 0.217 8 A C 2.043 179.583 177.584 -0.073 0.000 1.153 8 A CA 1.662 53.579 52.037 -0.200 0.000 0.692 8 A CB -0.938 17.974 19.000 -0.147 0.000 0.799 8 A HN 0.394 nan 8.150 nan 0.000 0.458 9 S N -1.718 113.936 115.700 -0.076 0.000 2.629 9 S HA 0.269 4.740 4.470 0.000 0.000 0.236 9 S C 0.240 174.838 174.600 -0.004 0.000 1.010 9 S CA -0.317 57.871 58.200 -0.020 0.000 0.981 9 S CB -0.187 63.004 63.200 -0.016 0.000 0.919 9 S HN 0.403 nan 8.310 nan 0.000 0.514 10 K N 3.578 123.968 120.400 -0.017 0.000 2.264 10 K HA 0.387 4.707 4.320 0.000 0.000 0.277 10 K C -2.828 173.803 176.600 0.051 0.000 1.067 10 K CA -2.311 53.985 56.287 0.014 0.000 0.900 10 K CB 0.775 33.271 32.500 -0.007 0.000 1.124 10 K HN 0.082 nan 8.250 nan 0.000 0.469 11 P HA 0.031 nan 4.420 nan 0.000 0.267 11 P C -0.839 176.620 177.300 0.266 0.000 1.205 11 P CA -0.107 63.131 63.100 0.230 0.000 0.765 11 P CB 1.303 33.163 31.700 0.266 0.000 0.828 12 T N 3.261 117.924 114.554 0.182 0.000 3.012 12 T HA 0.478 4.828 4.350 0.000 0.000 0.330 12 T C -3.050 171.422 174.700 -0.379 0.000 1.321 12 T CA -1.906 60.131 62.100 -0.106 0.000 1.067 12 T CB 1.654 70.474 68.868 -0.080 0.000 1.235 12 T HN 0.167 nan 8.240 nan 0.000 0.479 13 P HA 0.378 nan 4.420 nan 0.000 0.276 13 P C -0.519 176.131 177.300 -1.083 0.000 1.252 13 P CA -0.380 61.942 63.100 -1.297 0.000 0.802 13 P CB 0.648 31.366 31.700 -1.637 0.000 1.035 14 V N 2.101 120.858 119.914 -1.928 0.000 2.555 14 V HA 0.050 4.170 4.120 0.000 0.000 0.286 14 V C 1.020 176.589 176.094 -0.874 0.000 1.044 14 V CA 0.063 61.504 62.300 -1.431 0.000 1.026 14 V CB 0.170 30.814 31.823 -1.964 0.000 0.981 14 V HN 0.563 nan 8.190 nan 0.000 0.480 15 Q N 3.221 122.705 119.800 -0.527 0.000 2.314 15 Q HA 0.099 4.439 4.340 0.000 0.000 0.258 15 Q C -0.449 175.400 176.000 -0.252 0.000 0.954 15 Q CA -0.607 55.004 55.803 -0.321 0.000 0.890 15 Q CB 0.940 29.546 28.738 -0.221 0.000 1.210 15 Q HN 0.778 nan 8.270 nan 0.000 0.410 16 D N 3.559 123.856 120.400 -0.172 0.000 2.352 16 D HA 0.076 4.716 4.640 0.000 0.000 0.245 16 D C 0.366 176.614 176.300 -0.087 0.000 1.224 16 D CA -0.243 53.691 54.000 -0.110 0.000 0.879 16 D CB 0.897 41.661 40.800 -0.059 0.000 1.057 16 D HN 0.394 nan 8.370 nan 0.000 0.491 17 V N 0.977 120.840 119.914 -0.085 0.000 3.376 17 V HA 0.233 4.353 4.120 0.000 0.000 0.313 17 V C 1.094 177.161 176.094 -0.045 0.000 1.393 17 V CA 0.175 62.438 62.300 -0.063 0.000 1.125 17 V CB -0.114 31.669 31.823 -0.066 0.000 1.037 17 V HN 0.394 nan 8.190 nan 0.000 0.440 18 Q N 1.204 120.980 119.800 -0.041 0.000 2.548 18 Q HA 0.485 4.825 4.340 0.000 0.000 0.230 18 Q C 1.725 177.712 176.000 -0.021 0.000 0.899 18 Q CA 0.886 56.672 55.803 -0.028 0.000 0.936 18 Q CB 0.944 29.668 28.738 -0.025 0.000 1.114 18 Q HN 0.765 nan 8.270 nan 0.000 0.606 19 G N 1.579 110.367 108.800 -0.019 0.000 2.227 19 G HA2 -0.170 3.790 3.960 0.000 0.000 0.168 19 G HA3 -0.170 3.790 3.960 0.000 0.000 0.168 19 G C 0.181 175.077 174.900 -0.006 0.000 1.006 19 G CA 0.386 45.479 45.100 -0.013 0.000 0.684 19 G HN 0.402 nan 8.290 nan 0.000 0.489 20 D N 0.290 120.687 120.400 -0.005 0.000 2.369 20 D HA 0.383 5.023 4.640 0.000 0.000 0.211 20 D C 1.727 178.031 176.300 0.006 0.000 1.077 20 D CA 0.552 54.551 54.000 -0.001 0.000 0.842 20 D CB -0.391 40.407 40.800 -0.003 0.000 0.947 20 D HN 1.481 nan 8.370 nan 0.000 0.509 21 G N 1.247 110.054 108.800 0.011 0.000 2.198 21 G HA2 -0.407 3.553 3.960 0.000 0.000 0.260 21 G HA3 -0.407 3.553 3.960 0.000 0.000 0.260 21 G C 1.082 175.999 174.900 0.028 0.000 1.025 21 G CA 0.448 45.564 45.100 0.026 0.000 0.769 21 G HN 0.410 nan 8.290 nan 0.000 0.507 22 R N -1.761 118.756 120.500 0.028 0.000 2.092 22 R HA -0.016 4.325 4.340 0.000 0.000 0.231 22 R C 2.252 178.554 176.300 0.002 0.000 1.119 22 R CA 1.574 57.675 56.100 0.003 0.000 0.970 22 R CB -0.200 30.103 30.300 0.006 0.000 0.864 22 R HN 0.586 nan 8.270 nan 0.000 0.440 23 W N 1.131 122.354 121.300 -0.130 0.000 2.358 23 W HA -0.194 4.467 4.660 0.001 0.000 0.303 23 W C 2.122 178.532 176.519 -0.181 0.000 1.208 23 W CA 1.289 58.541 57.345 -0.154 0.000 1.274 23 W CB -0.105 29.250 29.460 -0.176 0.000 1.138 23 W HN -0.049 nan 8.180 nan 0.000 0.515 24 M N 0.331 119.999 119.600 0.113 0.000 2.229 24 M HA -0.140 4.340 4.480 0.000 0.000 0.264 24 M C 2.151 178.244 176.300 -0.344 0.000 1.063 24 M CA 2.021 57.240 55.300 -0.136 0.000 1.114 24 M CB -0.702 31.894 32.600 -0.007 0.000 1.387 24 M HN -0.142 nan 8.290 nan 0.000 0.420 25 S N 0.286 115.877 115.700 -0.183 0.000 2.359 25 S HA -0.130 4.340 4.470 0.000 0.000 0.224 25 S C 1.839 176.224 174.600 -0.358 0.000 1.035 25 S CA 1.464 59.562 58.200 -0.169 0.000 1.018 25 S CB -0.555 62.584 63.200 -0.101 0.000 0.876 25 S HN 0.507 nan 8.310 nan 0.000 0.448 26 L N 0.479 121.401 121.223 -0.501 0.000 1.989 26 L HA -0.188 4.152 4.340 0.000 0.000 0.211 26 L C 2.544 178.636 176.870 -1.298 0.000 1.071 26 L CA 1.883 56.179 54.840 -0.906 0.000 0.749 26 L CB -0.696 40.899 42.059 -0.774 0.000 0.890 26 L HN 0.383 nan 8.230 nan 0.000 0.431 27 H N -0.391 118.048 119.070 -1.051 0.000 2.319 27 H HA -0.231 4.325 4.556 0.000 0.000 0.297 27 H C 2.226 177.262 175.328 -0.487 0.000 1.097 27 H CA 2.321 57.903 56.048 -0.778 0.000 1.285 27 H CB -0.283 29.061 29.762 -0.696 0.000 1.368 27 H HN 0.415 nan 8.280 nan 0.000 0.495 28 H N -0.773 117.994 119.070 -0.505 0.000 2.387 28 H HA -0.063 4.493 4.556 0.000 0.000 0.299 28 H C 2.557 177.667 175.328 -0.363 0.000 1.090 28 H CA 0.851 56.651 56.048 -0.414 0.000 1.332 28 H CB 0.101 29.737 29.762 -0.209 0.000 1.386 28 H HN 0.263 nan 8.280 nan 0.000 0.516 29 R N 0.442 120.757 120.500 -0.307 0.000 2.073 29 R HA -0.156 4.185 4.340 0.000 0.000 0.234 29 R C 1.490 177.726 176.300 -0.107 0.000 1.134 29 R CA 1.596 57.560 56.100 -0.226 0.000 0.952 29 R CB -0.116 30.021 30.300 -0.271 0.000 0.850 29 R HN 0.182 nan 8.270 nan 0.000 0.433 30 F N 0.166 119.897 119.950 -0.364 0.000 2.171 30 F HA -0.122 4.405 4.527 0.000 0.000 0.300 30 F C 2.358 177.845 175.800 -0.521 0.000 1.090 30 F CA 0.500 58.087 58.000 -0.689 0.000 1.293 30 F CB -1.090 37.123 39.000 -1.312 0.000 1.013 30 F HN -0.141 nan 8.300 nan 0.000 0.486 31 V N 0.379 120.136 119.914 -0.261 0.000 2.287 31 V HA -0.318 3.802 4.120 0.000 0.000 0.248 31 V C 2.691 178.772 176.094 -0.021 0.000 1.053 31 V CA 1.906 64.111 62.300 -0.159 0.000 1.027 31 V CB -1.477 30.201 31.823 -0.241 0.000 0.646 31 V HN 0.344 nan 8.190 nan 0.000 0.447 32 A N -0.320 122.479 122.820 -0.035 0.000 1.933 32 A HA -0.252 4.068 4.320 0.000 0.000 0.218 32 A C 2.003 179.628 177.584 0.069 0.000 1.175 32 A CA 1.962 54.003 52.037 0.007 0.000 0.628 32 A CB -0.631 18.359 19.000 -0.016 0.000 0.814 32 A HN 0.550 nan 8.150 nan 0.000 0.444 33 D N -0.075 120.402 120.400 0.129 0.000 2.104 33 D HA -0.098 4.542 4.640 0.000 0.000 0.194 33 D C 2.250 178.693 176.300 0.240 0.000 0.994 33 D CA 1.738 55.872 54.000 0.223 0.000 0.830 33 D CB -0.396 40.640 40.800 0.393 0.000 0.959 33 D HN 0.368 nan 8.370 nan 0.000 0.452 34 S N 0.015 115.887 115.700 0.288 0.000 2.402 34 S HA -0.137 4.333 4.470 0.000 0.000 0.229 34 S C 1.780 176.509 174.600 0.216 0.000 1.021 34 S CA 0.901 59.272 58.200 0.284 0.000 0.974 34 S CB 0.062 63.450 63.200 0.312 0.000 0.800 34 S HN 0.266 nan 8.310 nan 0.000 0.484 35 K N 1.082 121.580 120.400 0.164 0.000 2.057 35 K HA -0.119 4.202 4.320 0.000 0.000 0.207 35 K C 0.893 177.488 176.600 -0.009 0.000 1.049 35 K CA 1.683 57.989 56.287 0.031 0.000 0.931 35 K CB 0.010 32.468 32.500 -0.070 0.000 0.714 35 K HN 0.176 nan 8.250 nan 0.000 0.440 36 D N -0.304 120.119 120.400 0.039 0.000 2.366 36 D HA 0.047 4.687 4.640 0.000 0.000 0.205 36 D C 0.050 176.383 176.300 0.056 0.000 1.022 36 D CA 0.554 54.571 54.000 0.029 0.000 0.868 36 D CB 0.522 41.340 40.800 0.029 0.000 0.953 36 D HN 0.050 nan 8.370 nan 0.000 0.514 37 K N 0.128 120.582 120.400 0.090 0.000 2.313 37 K HA 0.365 4.685 4.320 0.000 0.000 0.235 37 K C -0.049 176.603 176.600 0.087 0.000 1.035 37 K CA -0.495 55.848 56.287 0.093 0.000 0.868 37 K CB 1.658 34.231 32.500 0.122 0.000 1.232 37 K HN -0.334 nan 8.250 nan 0.000 0.459 38 E N 2.188 122.431 120.200 0.071 0.000 3.666 38 E HA 0.204 4.554 4.350 0.000 0.000 0.230 38 E C -2.420 174.207 176.600 0.044 0.000 1.235 38 E CA -1.624 54.806 56.400 0.049 0.000 1.096 38 E CB 0.723 30.434 29.700 0.018 0.000 1.287 38 E HN 0.441 nan 8.360 nan 0.000 0.406 39 P HA 0.128 nan 4.420 nan 0.000 0.269 39 P C 0.414 177.749 177.300 0.059 0.000 1.209 39 P CA 0.035 63.185 63.100 0.083 0.000 0.776 39 P CB 1.627 33.360 31.700 0.055 0.000 0.876 40 E N -0.022 120.232 120.200 0.091 0.000 2.276 40 E HA 0.084 4.434 4.350 0.000 0.000 0.193 40 E C -0.062 176.555 176.600 0.029 0.000 0.983 40 E CA 0.496 56.931 56.400 0.058 0.000 0.861 40 E CB 0.394 30.147 29.700 0.089 0.000 0.817 40 E HN 0.217 nan 8.360 nan 0.000 0.485 41 V N 1.557 121.500 119.914 0.048 0.000 2.638 41 V HA 0.310 4.430 4.120 0.000 0.000 0.306 41 V C -0.601 175.487 176.094 -0.009 0.000 1.052 41 V CA -0.974 61.311 62.300 -0.026 0.000 0.885 41 V CB 1.960 33.756 31.823 -0.045 0.000 0.999 41 V HN -0.052 nan 8.190 nan 0.000 0.424 42 V N 4.119 123.964 119.914 -0.115 0.000 2.540 42 V HA 0.747 4.867 4.120 0.000 0.000 0.302 42 V C -1.406 174.602 176.094 -0.144 0.000 1.035 42 V CA -0.404 61.814 62.300 -0.137 0.000 0.873 42 V CB 1.669 33.303 31.823 -0.314 0.000 0.992 42 V HN 0.579 nan 8.190 nan 0.000 0.428 43 F N 6.434 126.278 119.950 -0.177 0.000 2.420 43 F HA 0.737 5.264 4.527 0.000 0.000 0.342 43 F C 0.109 175.867 175.800 -0.070 0.000 1.113 43 F CA -0.609 57.352 58.000 -0.066 0.000 1.059 43 F CB 1.691 40.709 39.000 0.030 0.000 1.128 43 F HN 0.586 nan 8.300 nan 0.000 0.475 44 I N 1.968 122.654 120.570 0.194 0.000 2.722 44 I HA 0.834 5.004 4.170 0.000 0.000 0.295 44 I C -0.372 175.887 176.117 0.236 0.000 1.161 44 I CA 0.007 61.428 61.300 0.202 0.000 1.032 44 I CB 1.875 40.007 38.000 0.219 0.000 1.244 44 I HN 0.693 nan 8.210 nan 0.000 0.421 45 G N 5.046 113.983 108.800 0.228 0.000 2.452 45 G HA2 0.162 4.122 3.960 0.000 0.000 0.224 45 G HA3 0.162 4.122 3.960 0.000 0.000 0.224 45 G C -1.817 173.191 174.900 0.179 0.000 1.208 45 G CA 0.120 45.353 45.100 0.222 0.000 0.946 45 G HN 0.691 nan 8.290 nan 0.000 0.481 46 D N -0.842 119.620 120.400 0.103 0.000 2.511 46 D HA 0.541 5.181 4.640 0.000 0.000 0.283 46 D C 1.772 178.103 176.300 0.051 0.000 1.198 46 D CA 0.692 54.736 54.000 0.074 0.000 1.097 46 D CB 0.329 41.140 40.800 0.018 0.000 1.160 46 D HN 0.571 nan 8.370 nan 0.000 0.589 47 S N -1.518 114.215 115.700 0.055 0.000 2.419 47 S HA -0.102 4.369 4.470 0.000 0.000 0.233 47 S C 1.946 176.591 174.600 0.075 0.000 1.016 47 S CA 0.704 58.954 58.200 0.085 0.000 0.974 47 S CB -0.749 62.534 63.200 0.139 0.000 0.786 47 S HN 0.434 nan 8.310 nan 0.000 0.492 48 L N 0.730 121.892 121.223 -0.101 0.000 2.131 48 L HA -0.055 4.285 4.340 0.000 0.000 0.210 48 L C 2.463 179.408 176.870 0.124 0.000 1.092 48 L CA 0.878 55.592 54.840 -0.210 0.000 0.759 48 L CB -0.457 40.954 42.059 -1.079 0.000 0.903 48 L HN 0.239 nan 8.230 nan 0.000 0.435 49 V N -0.722 119.270 119.914 0.130 0.000 2.283 49 V HA -0.295 3.825 4.120 0.000 0.000 0.243 49 V C 2.409 178.562 176.094 0.099 0.000 1.039 49 V CA 1.783 64.247 62.300 0.273 0.000 1.016 49 V CB -0.540 31.453 31.823 0.284 0.000 0.650 49 V HN 0.489 nan 8.190 nan 0.000 0.449 50 Q N -0.230 119.605 119.800 0.059 0.000 2.112 50 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 50 Q C 2.061 178.039 176.000 -0.037 0.000 0.987 50 Q CA 1.880 57.674 55.803 -0.014 0.000 0.858 50 Q CB -0.129 28.633 28.738 0.040 0.000 0.905 50 Q HN 0.591 nan 8.270 nan 0.000 0.420 51 L N 0.116 121.372 121.223 0.055 0.000 2.591 51 L HA 0.018 4.358 4.340 0.000 0.000 0.228 51 L C 2.275 179.073 176.870 -0.120 0.000 1.133 51 L CA -0.158 54.716 54.840 0.058 0.000 0.880 51 L CB -0.159 42.021 42.059 0.201 0.000 1.033 51 L HN 0.399 nan 8.230 nan 0.000 0.450 52 M N -0.472 119.000 119.600 -0.214 0.000 2.213 52 M HA -0.259 4.221 4.480 0.000 0.000 0.263 52 M C 2.173 178.352 176.300 -0.201 0.000 1.062 52 M CA 1.703 56.736 55.300 -0.445 0.000 1.105 52 M CB -0.123 32.420 32.600 -0.095 0.000 1.385 52 M HN 0.323 nan 8.290 nan 0.000 0.417 53 H N -0.238 118.569 119.070 -0.439 0.000 2.423 53 H HA -0.109 4.448 4.556 0.000 0.000 0.297 53 H C 2.002 177.154 175.328 -0.294 0.000 1.075 53 H CA 1.844 57.489 56.048 -0.672 0.000 1.342 53 H CB 0.382 29.615 29.762 -0.881 0.000 1.395 53 H HN 0.419 nan 8.280 nan 0.000 0.530 54 Q N -0.926 118.814 119.800 -0.100 0.000 2.019 54 Q HA -0.046 4.294 4.340 0.000 0.000 0.195 54 Q C 2.537 178.501 176.000 -0.061 0.000 0.981 54 Q CA 1.073 56.842 55.803 -0.057 0.000 0.832 54 Q CB -0.824 27.910 28.738 -0.008 0.000 0.902 54 Q HN 0.419 nan 8.270 nan 0.000 0.461 55 C N 1.031 120.296 119.300 -0.059 0.000 2.514 55 C HA 0.004 4.464 4.460 0.000 0.000 0.271 55 C C 1.257 176.242 174.990 -0.009 0.000 1.399 55 C CA -0.081 58.950 59.018 0.021 0.000 1.765 55 C CB -0.473 27.376 27.740 0.182 0.000 1.893 55 C HN 0.457 nan 8.230 nan 0.000 0.531 56 E N -0.174 119.876 120.200 -0.251 0.000 2.232 56 E HA 0.437 4.787 4.350 0.000 0.000 0.265 56 E C -0.757 175.838 176.600 -0.009 0.000 1.001 56 E CA -0.400 55.944 56.400 -0.093 0.000 0.870 56 E CB 0.497 30.112 29.700 -0.140 0.000 1.175 56 E HN 0.324 nan 8.360 nan 0.000 0.407 57 I N 4.316 124.894 120.570 0.014 0.000 2.282 57 I HA 0.052 4.222 4.170 0.000 0.000 0.290 57 I C 0.840 176.950 176.117 -0.011 0.000 1.090 57 I CA -0.496 60.810 61.300 0.011 0.000 1.231 57 I CB 0.348 38.330 38.000 -0.031 0.000 1.434 57 I HN 0.694 nan 8.210 nan 0.000 0.487 58 W N 6.722 127.948 121.300 -0.122 0.000 2.277 58 W HA -0.362 4.298 4.660 0.000 0.000 0.327 58 W C 2.264 178.711 176.519 -0.120 0.000 1.284 58 W CA 2.249 59.560 57.345 -0.056 0.000 1.277 58 W CB -0.106 29.236 29.460 -0.197 0.000 1.141 58 W HN 0.623 nan 8.180 nan 0.000 0.482 59 R N 0.534 121.033 120.500 -0.002 0.000 2.081 59 R HA -0.227 4.113 4.340 0.000 0.000 0.235 59 R C 2.121 178.305 176.300 -0.193 0.000 1.131 59 R CA 2.223 58.276 56.100 -0.077 0.000 0.960 59 R CB -0.703 29.583 30.300 -0.022 0.000 0.856 59 R HN 0.030 nan 8.270 nan 0.000 0.436 60 E N -0.472 119.594 120.200 -0.223 0.000 2.230 60 E HA -0.007 4.343 4.350 0.000 0.000 0.192 60 E C 1.305 177.656 176.600 -0.414 0.000 0.987 60 E CA 0.545 56.788 56.400 -0.263 0.000 0.841 60 E CB 0.244 29.811 29.700 -0.220 0.000 0.783 60 E HN 0.284 nan 8.360 nan 0.000 0.481 61 L N -1.494 119.363 121.223 -0.611 0.000 2.362 61 L HA 0.220 4.560 4.340 0.000 0.000 0.204 61 L C 0.970 177.383 176.870 -0.760 0.000 1.060 61 L CA 0.995 55.263 54.840 -0.953 0.000 0.827 61 L CB -0.052 41.155 42.059 -1.420 0.000 1.027 61 L HN 0.121 nan 8.230 nan 0.000 0.474 62 F N -2.300 117.293 119.950 -0.594 0.000 2.712 62 F HA 0.211 4.739 4.527 0.000 0.000 0.297 62 F C 2.372 177.748 175.800 -0.707 0.000 1.114 62 F CA 0.116 57.667 58.000 -0.747 0.000 1.305 62 F CB -0.645 37.485 39.000 -1.449 0.000 1.086 62 F HN -0.195 nan 8.300 nan 0.000 0.599 63 S N 1.283 116.652 115.700 -0.551 0.000 2.365 63 S HA -0.142 4.328 4.470 0.000 0.000 0.225 63 S C -0.476 173.977 174.600 -0.244 0.000 1.039 63 S CA 1.749 59.782 58.200 -0.278 0.000 1.033 63 S CB -1.173 61.929 63.200 -0.163 0.000 0.887 63 S HN 0.187 nan 8.310 nan 0.000 0.447 64 P HA -0.024 nan 4.420 nan 0.000 0.219 64 P C 0.852 177.929 177.300 -0.372 0.000 1.146 64 P CA 0.895 63.828 63.100 -0.279 0.000 0.808 64 P CB -0.129 31.467 31.700 -0.173 0.000 0.779 65 L N -2.750 118.344 121.223 -0.216 0.000 2.591 65 L HA 0.081 4.421 4.340 0.000 0.000 0.228 65 L C 0.004 176.883 176.870 0.014 0.000 1.133 65 L CA 0.044 54.840 54.840 -0.073 0.000 0.880 65 L CB -0.969 41.117 42.059 0.045 0.000 1.033 65 L HN 0.194 nan 8.230 nan 0.000 0.450 66 H N -0.710 118.390 119.070 0.049 0.000 3.054 66 H HA -0.047 4.510 4.556 0.000 0.000 0.354 66 H C -0.054 175.336 175.328 0.103 0.000 1.271 66 H CA 0.456 56.546 56.048 0.069 0.000 1.210 66 H CB -1.331 28.461 29.762 0.049 0.000 1.562 66 H HN 0.435 nan 8.280 nan 0.000 0.440 67 A N 1.980 124.931 122.820 0.218 0.000 2.374 67 A HA 0.819 5.139 4.320 0.000 0.000 0.317 67 A C -0.031 177.757 177.584 0.340 0.000 1.094 67 A CA -0.733 51.484 52.037 0.300 0.000 0.765 67 A CB 1.724 20.934 19.000 0.349 0.000 1.268 67 A HN 0.254 nan 8.150 nan 0.000 0.438 68 L N 1.908 123.244 121.223 0.189 0.000 2.346 68 L HA 0.443 4.783 4.340 0.000 0.000 0.276 68 L C -0.359 176.377 176.870 -0.223 0.000 1.006 68 L CA -0.848 53.939 54.840 -0.088 0.000 0.817 68 L CB 1.895 43.694 42.059 -0.434 0.000 1.272 68 L HN 0.750 nan 8.230 nan 0.000 0.421 69 N N 2.659 121.159 118.700 -0.334 0.000 2.476 69 N HA 0.261 5.001 4.740 0.000 0.000 0.257 69 N C -0.805 174.422 175.510 -0.472 0.000 0.970 69 N CA -0.329 52.464 53.050 -0.428 0.000 0.938 69 N CB 0.913 38.927 38.487 -0.789 0.000 1.144 69 N HN 0.336 nan 8.380 nan 0.000 0.500 70 F N 1.106 120.710 119.950 -0.576 0.000 2.837 70 F HA 0.384 4.911 4.527 0.001 0.000 0.298 70 F C 1.511 177.057 175.800 -0.424 0.000 1.161 70 F CA -1.114 56.203 58.000 -1.137 0.000 1.353 70 F CB -0.048 38.515 39.000 -0.727 0.000 0.951 70 F HN 0.330 nan 8.300 nan 0.000 0.508 71 G N 0.985 109.745 108.800 -0.066 0.000 2.491 71 G HA2 0.452 4.412 3.960 0.000 0.000 0.242 71 G HA3 0.452 4.412 3.960 0.000 0.000 0.242 71 G C -0.389 174.621 174.900 0.183 0.000 1.266 71 G CA -0.140 45.014 45.100 0.091 0.000 0.844 71 G HN 0.217 nan 8.290 nan 0.000 0.571 72 I N 1.233 121.922 120.570 0.199 0.000 2.512 72 I HA 0.298 4.468 4.170 0.000 0.000 0.287 72 I C 0.824 177.041 176.117 0.168 0.000 1.069 72 I CA -0.910 60.505 61.300 0.191 0.000 1.056 72 I CB 2.070 40.178 38.000 0.180 0.000 1.229 72 I HN 0.638 nan 8.210 nan 0.000 0.429 73 G N 2.970 111.846 108.800 0.127 0.000 2.432 73 G HA2 0.394 4.354 3.960 0.000 0.000 0.239 73 G HA3 0.394 4.354 3.960 0.000 0.000 0.239 73 G C 0.970 175.952 174.900 0.136 0.000 1.291 73 G CA 0.713 45.881 45.100 0.113 0.000 0.863 73 G HN 1.173 nan 8.290 nan 0.000 0.560 74 G N 1.780 110.657 108.800 0.127 0.000 2.199 74 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 74 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 74 G C 0.272 175.252 174.900 0.133 0.000 0.982 74 G CA 0.383 45.549 45.100 0.110 0.000 0.632 74 G HN 0.814 nan 8.290 nan 0.000 0.529 75 D N 1.014 121.536 120.400 0.203 0.000 2.399 75 D HA 0.592 5.232 4.640 0.000 0.000 0.241 75 D C 0.692 177.169 176.300 0.295 0.000 1.133 75 D CA 0.581 54.783 54.000 0.338 0.000 0.890 75 D CB 1.203 42.239 40.800 0.393 0.000 1.201 75 D HN 0.184 nan 8.370 nan 0.000 0.432 76 S N -0.840 115.122 115.700 0.437 0.000 2.747 76 S HA 0.243 4.713 4.470 0.000 0.000 0.300 76 S C 1.596 176.229 174.600 0.055 0.000 1.121 76 S CA -0.447 57.809 58.200 0.093 0.000 0.995 76 S CB 1.449 64.594 63.200 -0.091 0.000 1.113 76 S HN 0.624 nan 8.310 nan 0.000 0.547 77 T N 0.409 114.985 114.554 0.036 0.000 2.699 77 T HA -0.250 4.101 4.350 0.000 0.000 0.268 77 T C 1.760 176.484 174.700 0.041 0.000 1.036 77 T CA 1.728 63.867 62.100 0.066 0.000 1.147 77 T CB -0.558 68.350 68.868 0.068 0.000 0.862 77 T HN 0.701 nan 8.240 nan 0.000 0.446 78 Q N 1.305 121.057 119.800 -0.081 0.000 2.224 78 Q HA -0.167 4.173 4.340 0.000 0.000 0.203 78 Q C 1.880 177.891 176.000 0.018 0.000 0.970 78 Q CA 1.824 57.585 55.803 -0.070 0.000 0.865 78 Q CB -0.831 27.823 28.738 -0.140 0.000 0.922 78 Q HN 0.837 nan 8.270 nan 0.000 0.445 79 H N 0.421 119.593 119.070 0.170 0.000 2.363 79 H HA 0.013 4.569 4.556 0.000 0.000 0.301 79 H C 2.339 177.911 175.328 0.407 0.000 1.074 79 H CA 1.156 57.362 56.048 0.264 0.000 1.354 79 H CB 0.262 30.159 29.762 0.225 0.000 1.397 79 H HN 0.012 nan 8.280 nan 0.000 0.516 80 V N 0.925 121.083 119.914 0.407 0.000 2.343 80 V HA -0.226 3.894 4.120 0.000 0.000 0.247 80 V C 2.364 178.626 176.094 0.280 0.000 1.051 80 V CA 1.466 63.965 62.300 0.332 0.000 1.036 80 V CB -0.504 31.472 31.823 0.255 0.000 0.654 80 V HN 0.254 nan 8.190 nan 0.000 0.451 81 L N -0.716 120.647 121.223 0.235 0.000 2.012 81 L HA -0.189 4.151 4.340 0.000 0.000 0.210 81 L C 2.079 179.080 176.870 0.219 0.000 1.073 81 L CA 2.227 57.178 54.840 0.185 0.000 0.748 81 L CB -0.709 41.434 42.059 0.141 0.000 0.891 81 L HN 0.527 nan 8.230 nan 0.000 0.431 82 W N 0.519 121.890 121.300 0.119 0.000 2.355 82 W HA -0.200 4.460 4.660 0.000 0.000 0.309 82 W C 2.689 179.262 176.519 0.090 0.000 1.206 82 W CA 1.946 59.356 57.345 0.109 0.000 1.284 82 W CB -0.087 29.457 29.460 0.140 0.000 1.145 82 W HN 0.005 nan 8.180 nan 0.000 0.502 83 R N -0.156 120.590 120.500 0.409 0.000 2.096 83 R HA -0.154 4.187 4.340 0.000 0.000 0.235 83 R C 2.185 178.538 176.300 0.088 0.000 1.127 83 R CA 1.771 57.984 56.100 0.189 0.000 0.968 83 R CB -0.889 29.582 30.300 0.286 0.000 0.861 83 R HN 0.317 nan 8.270 nan 0.000 0.440 84 L N 0.429 121.721 121.223 0.116 0.000 2.141 84 L HA -0.130 4.210 4.340 0.000 0.000 0.209 84 L C 2.015 178.880 176.870 -0.009 0.000 1.094 84 L CA 1.228 56.120 54.840 0.086 0.000 0.763 84 L CB -0.255 41.868 42.059 0.106 0.000 0.908 84 L HN 0.209 nan 8.230 nan 0.000 0.437 85 E N -0.142 120.001 120.200 -0.096 0.000 2.285 85 E HA -0.056 4.294 4.350 0.000 0.000 0.194 85 E C 0.709 177.156 176.600 -0.255 0.000 0.997 85 E CA 0.389 56.691 56.400 -0.163 0.000 0.845 85 E CB 0.165 29.749 29.700 -0.194 0.000 0.782 85 E HN 0.461 nan 8.360 nan 0.000 0.491 86 N N -0.509 117.960 118.700 -0.385 0.000 2.389 86 N HA 0.099 4.839 4.740 0.000 0.000 0.260 86 N C 0.372 175.841 175.510 -0.069 0.000 1.191 86 N CA 0.460 53.245 53.050 -0.441 0.000 0.885 86 N CB 1.719 39.438 38.487 -1.280 0.000 1.162 86 N HN 0.213 nan 8.380 nan 0.000 0.512 87 G N 0.828 109.614 108.800 -0.022 0.000 2.480 87 G HA2 -0.187 3.773 3.960 0.000 0.000 0.193 87 G HA3 -0.187 3.773 3.960 0.000 0.000 0.193 87 G C 0.698 175.613 174.900 0.025 0.000 1.004 87 G CA -0.397 44.708 45.100 0.007 0.000 0.696 87 G HN 0.317 nan 8.290 nan 0.000 0.478 88 E N 0.025 120.267 120.200 0.070 0.000 2.482 88 E HA 0.263 4.613 4.350 0.000 0.000 0.196 88 E C 1.749 178.478 176.600 0.215 0.000 1.047 88 E CA 0.312 56.766 56.400 0.090 0.000 0.869 88 E CB 0.110 29.842 29.700 0.054 0.000 0.836 88 E HN 0.519 nan 8.360 nan 0.000 0.520 89 L N 1.094 122.389 121.223 0.121 0.000 2.728 89 L HA 0.133 4.473 4.340 0.000 0.000 0.238 89 L C 0.203 177.089 176.870 0.028 0.000 1.143 89 L CA -0.118 54.782 54.840 0.099 0.000 0.937 89 L CB 0.296 42.394 42.059 0.066 0.000 1.225 89 L HN -0.061 nan 8.230 nan 0.000 0.507 90 E N -0.200 119.990 120.200 -0.016 0.000 2.343 90 E HA 0.157 4.507 4.350 0.000 0.000 0.269 90 E C 0.307 176.821 176.600 -0.143 0.000 1.047 90 E CA -0.254 56.020 56.400 -0.210 0.000 0.874 90 E CB 0.450 29.930 29.700 -0.365 0.000 1.033 90 E HN 0.154 nan 8.360 nan 0.000 0.409 91 H N -1.386 117.708 119.070 0.041 0.000 3.642 91 H HA -0.191 4.365 4.556 0.000 0.000 0.185 91 H C 0.496 175.851 175.328 0.046 0.000 0.992 91 H CA 1.205 57.277 56.048 0.039 0.000 1.216 91 H CB -2.063 27.723 29.762 0.039 0.000 1.055 91 H HN 0.574 nan 8.280 nan 0.000 0.351 92 I N -2.395 118.238 120.570 0.106 0.000 3.067 92 I HA 0.696 4.866 4.170 0.000 0.000 0.312 92 I C 0.464 176.611 176.117 0.050 0.000 1.073 92 I CA -1.242 60.111 61.300 0.088 0.000 1.016 92 I CB 2.671 40.733 38.000 0.103 0.000 1.227 92 I HN 0.018 nan 8.210 nan 0.000 0.456 93 R N 2.722 123.246 120.500 0.040 0.000 2.627 93 R HA 0.385 4.725 4.340 0.000 0.000 0.251 93 R C -2.809 173.501 176.300 0.017 0.000 1.524 93 R CA -1.305 54.810 56.100 0.024 0.000 1.606 93 R CB 0.799 31.110 30.300 0.019 0.000 1.396 93 R HN 0.554 nan 8.270 nan 0.000 0.724 94 P HA 0.042 nan 4.420 nan 0.000 0.269 94 P C -0.331 176.967 177.300 -0.003 0.000 1.215 94 P CA -0.072 63.031 63.100 0.005 0.000 0.780 94 P CB 1.215 32.912 31.700 -0.007 0.000 0.898 95 K N 1.154 121.549 120.400 -0.007 0.000 2.116 95 K HA 0.103 4.423 4.320 0.000 0.000 0.203 95 K C 0.794 177.380 176.600 -0.024 0.000 1.052 95 K CA 1.018 57.298 56.287 -0.012 0.000 0.952 95 K CB -0.048 32.444 32.500 -0.012 0.000 0.729 95 K HN 0.464 nan 8.250 nan 0.000 0.446 96 I N 0.658 121.197 120.570 -0.051 0.000 2.686 96 I HA 0.205 4.375 4.170 0.000 0.000 0.295 96 I C -1.111 174.934 176.117 -0.122 0.000 1.114 96 I CA -1.168 60.082 61.300 -0.084 0.000 1.038 96 I CB 2.664 40.587 38.000 -0.129 0.000 1.238 96 I HN -0.325 nan 8.210 nan 0.000 0.420 97 V N 5.785 125.631 119.914 -0.112 0.000 2.448 97 V HA 0.426 4.546 4.120 0.000 0.000 0.295 97 V C -0.269 175.720 176.094 -0.176 0.000 1.025 97 V CA -0.733 61.489 62.300 -0.129 0.000 0.859 97 V CB 2.025 33.819 31.823 -0.048 0.000 0.988 97 V HN 0.388 nan 8.190 nan 0.000 0.431 98 V N 5.689 125.432 119.914 -0.286 0.000 2.398 98 V HA 0.496 4.616 4.120 0.000 0.000 0.286 98 V C -0.129 175.919 176.094 -0.077 0.000 1.026 98 V CA -0.489 61.634 62.300 -0.295 0.000 0.868 98 V CB 1.773 33.191 31.823 -0.676 0.000 0.982 98 V HN 0.613 nan 8.190 nan 0.000 0.443 99 V N 4.340 124.253 119.914 -0.002 0.000 2.513 99 V HA 0.536 4.656 4.120 0.000 0.000 0.299 99 V C -1.043 175.192 176.094 0.235 0.000 1.035 99 V CA -0.532 61.841 62.300 0.122 0.000 0.889 99 V CB 2.067 33.949 31.823 0.098 0.000 0.988 99 V HN 0.910 nan 8.190 nan 0.000 0.440 100 W N 6.024 127.373 121.300 0.083 0.000 2.642 100 W HA 0.729 5.390 4.660 0.000 0.000 0.304 100 W C -1.514 175.068 176.519 0.106 0.000 1.023 100 W CA -0.961 56.439 57.345 0.091 0.000 1.290 100 W CB 1.394 30.921 29.460 0.112 0.000 1.190 100 W HN 0.440 nan 8.180 nan 0.000 0.374 101 V N 2.382 122.481 119.914 0.308 0.000 3.225 101 V HA 0.914 5.035 4.120 0.000 0.000 0.293 101 V C 0.197 176.366 176.094 0.126 0.000 1.405 101 V CA -0.514 61.869 62.300 0.140 0.000 1.038 101 V CB 1.168 33.080 31.823 0.148 0.000 1.123 101 V HN 0.835 nan 8.190 nan 0.000 0.447 102 G N 0.404 109.235 108.800 0.052 0.000 2.485 102 G HA2 -0.184 3.776 3.960 0.000 0.000 0.181 102 G HA3 -0.184 3.776 3.960 0.000 0.000 0.181 102 G C 0.738 175.617 174.900 -0.036 0.000 0.999 102 G CA 0.747 45.867 45.100 0.034 0.000 0.721 102 G HN 1.069 nan 8.290 nan 0.000 0.486 103 T N 0.742 115.259 114.554 -0.061 0.000 2.995 103 T HA 0.008 4.358 4.350 0.000 0.000 0.269 103 T C 1.892 176.451 174.700 -0.236 0.000 1.091 103 T CA 1.720 63.757 62.100 -0.105 0.000 1.128 103 T CB -0.267 68.536 68.868 -0.109 0.000 0.891 103 T HN 0.281 nan 8.240 nan 0.000 0.492 104 N N 1.816 120.366 118.700 -0.251 0.000 2.398 104 N HA 0.098 4.838 4.740 0.000 0.000 0.188 104 N C 0.338 175.478 175.510 -0.617 0.000 1.122 104 N CA 0.083 52.890 53.050 -0.405 0.000 0.866 104 N CB -0.139 38.288 38.487 -0.100 0.000 0.970 104 N HN 0.463 nan 8.380 nan 0.000 0.462 105 N N 1.878 120.290 118.700 -0.480 0.000 3.210 105 N HA -0.026 4.714 4.740 0.000 0.000 0.314 105 N C -0.573 174.624 175.510 -0.521 0.000 1.291 105 N CA 0.126 52.916 53.050 -0.434 0.000 1.202 105 N CB 0.010 38.413 38.487 -0.140 0.000 1.475 105 N HN 0.193 nan 8.380 nan 0.000 0.554 106 H N -0.026 118.908 119.070 -0.227 0.000 2.929 106 H HA 0.055 4.611 4.556 0.000 0.000 0.317 106 H C 1.570 176.769 175.328 -0.215 0.000 1.031 106 H CA 0.858 56.808 56.048 -0.163 0.000 1.466 106 H CB 1.017 30.719 29.762 -0.100 0.000 1.482 106 H HN 0.583 nan 8.280 nan 0.000 0.561 107 G N 2.699 111.507 108.800 0.013 0.000 2.194 107 G HA2 -0.213 3.747 3.960 0.000 0.000 0.236 107 G HA3 -0.213 3.747 3.960 0.000 0.000 0.236 107 G C -0.020 174.962 174.900 0.136 0.000 0.987 107 G CA -0.141 44.981 45.100 0.038 0.000 0.635 107 G HN 0.778 nan 8.290 nan 0.000 0.520 108 H N 1.336 120.414 119.070 0.012 0.000 2.467 108 H HA 0.529 5.085 4.556 0.000 0.000 0.331 108 H C 1.043 176.373 175.328 0.004 0.000 1.120 108 H CA -0.257 55.789 56.048 -0.003 0.000 1.270 108 H CB 1.245 30.994 29.762 -0.022 0.000 1.466 108 H HN 0.345 nan 8.280 nan 0.000 0.504 109 T N -0.553 114.077 114.554 0.128 0.000 2.766 109 T HA 0.181 4.532 4.350 0.000 0.000 0.295 109 T C 1.568 176.308 174.700 0.066 0.000 1.024 109 T CA -0.298 61.846 62.100 0.073 0.000 1.018 109 T CB 1.081 69.974 68.868 0.042 0.000 1.002 109 T HN 0.705 nan 8.240 nan 0.000 0.532 110 A N 0.633 123.481 122.820 0.047 0.000 1.933 110 A HA -0.043 4.278 4.320 0.000 0.000 0.218 110 A C 2.183 179.785 177.584 0.030 0.000 1.175 110 A CA 1.629 53.690 52.037 0.040 0.000 0.628 110 A CB -0.995 18.024 19.000 0.032 0.000 0.814 110 A HN 0.895 nan 8.150 nan 0.000 0.444 111 E N 0.079 120.292 120.200 0.021 0.000 2.106 111 E HA -0.147 4.203 4.350 0.000 0.000 0.192 111 E C 2.154 178.757 176.600 0.005 0.000 0.984 111 E CA 1.373 57.778 56.400 0.009 0.000 0.806 111 E CB -0.343 29.359 29.700 0.003 0.000 0.750 111 E HN 0.763 nan 8.360 nan 0.000 0.458 112 Q N 0.015 119.818 119.800 0.004 0.000 2.079 112 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 112 Q C 2.220 178.217 176.000 -0.005 0.000 0.974 112 Q CA 1.412 57.198 55.803 -0.028 0.000 0.840 112 Q CB -0.070 28.625 28.738 -0.071 0.000 0.898 112 Q HN 0.163 nan 8.270 nan 0.000 0.430 113 V N 0.689 120.632 119.914 0.048 0.000 2.287 113 V HA -0.289 3.831 4.120 0.000 0.000 0.248 113 V C 2.196 178.319 176.094 0.049 0.000 1.053 113 V CA 2.225 64.567 62.300 0.070 0.000 1.027 113 V CB -1.029 30.841 31.823 0.077 0.000 0.646 113 V HN 0.441 nan 8.190 nan 0.000 0.447 114 T N 0.514 115.089 114.554 0.036 0.000 2.720 114 T HA -0.167 4.183 4.350 0.000 0.000 0.268 114 T C 1.925 176.637 174.700 0.021 0.000 1.037 114 T CA 1.681 63.797 62.100 0.026 0.000 1.144 114 T CB -0.742 68.131 68.868 0.008 0.000 0.864 114 T HN 0.642 nan 8.240 nan 0.000 0.444 115 G N 0.920 109.726 108.800 0.010 0.000 2.418 115 G HA2 -0.055 3.905 3.960 0.000 0.000 0.217 115 G HA3 -0.055 3.905 3.960 0.000 0.000 0.217 115 G C 1.738 176.644 174.900 0.011 0.000 1.158 115 G CA 0.948 46.050 45.100 0.004 0.000 0.771 115 G HN 0.574 nan 8.290 nan 0.000 0.545 116 G N 1.041 109.848 108.800 0.011 0.000 2.440 116 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 116 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 116 G C 1.773 176.702 174.900 0.049 0.000 1.154 116 G CA 0.864 45.980 45.100 0.027 0.000 0.767 116 G HN 0.452 nan 8.290 nan 0.000 0.552 117 I N 0.230 120.834 120.570 0.057 0.000 2.179 117 I HA -0.138 4.032 4.170 0.000 0.000 0.242 117 I C 2.804 178.949 176.117 0.047 0.000 1.088 117 I CA 1.223 62.565 61.300 0.069 0.000 1.357 117 I CB -0.173 37.879 38.000 0.087 0.000 1.051 117 I HN 0.102 nan 8.210 nan 0.000 0.409 118 K N 0.871 121.292 120.400 0.035 0.000 2.103 118 K HA -0.160 4.160 4.320 0.000 0.000 0.207 118 K C 2.231 178.856 176.600 0.043 0.000 1.048 118 K CA 1.511 57.817 56.287 0.033 0.000 0.930 118 K CB -0.260 32.263 32.500 0.038 0.000 0.716 118 K HN 0.331 nan 8.250 nan 0.000 0.444 119 A N 1.203 124.047 122.820 0.040 0.000 1.930 119 A HA -0.129 4.191 4.320 0.000 0.000 0.217 119 A C 2.083 179.697 177.584 0.050 0.000 1.175 119 A CA 1.188 53.251 52.037 0.042 0.000 0.627 119 A CB -0.495 18.526 19.000 0.035 0.000 0.815 119 A HN 0.169 nan 8.150 nan 0.000 0.443 120 I N -0.483 120.121 120.570 0.058 0.000 2.179 120 I HA -0.222 3.949 4.170 0.000 0.000 0.242 120 I C 2.353 178.503 176.117 0.054 0.000 1.088 120 I CA 1.159 62.499 61.300 0.067 0.000 1.357 120 I CB -0.315 37.736 38.000 0.085 0.000 1.051 120 I HN 0.152 nan 8.210 nan 0.000 0.409 121 V N 0.486 120.424 119.914 0.040 0.000 2.332 121 V HA -0.331 3.789 4.120 0.000 0.000 0.248 121 V C 2.468 178.591 176.094 0.048 0.000 1.055 121 V CA 2.185 64.500 62.300 0.024 0.000 1.038 121 V CB -0.702 31.105 31.823 -0.027 0.000 0.651 121 V HN 0.463 nan 8.190 nan 0.000 0.450 122 Q N -0.114 119.722 119.800 0.060 0.000 2.050 122 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 122 Q C 2.143 178.169 176.000 0.044 0.000 0.980 122 Q CA 1.845 57.685 55.803 0.061 0.000 0.840 122 Q CB -0.642 28.131 28.738 0.057 0.000 0.898 122 Q HN 0.484 nan 8.270 nan 0.000 0.424 123 L N 0.001 121.249 121.223 0.041 0.000 2.042 123 L HA -0.135 4.205 4.340 0.000 0.000 0.210 123 L C 2.093 178.983 176.870 0.033 0.000 1.076 123 L CA 1.736 56.596 54.840 0.034 0.000 0.749 123 L CB -1.022 41.060 42.059 0.039 0.000 0.893 123 L HN 0.273 nan 8.230 nan 0.000 0.432 124 V N 0.827 120.764 119.914 0.038 0.000 2.407 124 V HA -0.267 3.853 4.120 0.000 0.000 0.248 124 V C 2.354 178.465 176.094 0.028 0.000 1.055 124 V CA 1.781 64.101 62.300 0.034 0.000 1.049 124 V CB -0.909 30.934 31.823 0.034 0.000 0.662 124 V HN 0.485 nan 8.190 nan 0.000 0.455 125 N N 0.032 118.752 118.700 0.034 0.000 2.289 125 N HA -0.136 4.604 4.740 0.000 0.000 0.184 125 N C 1.806 177.330 175.510 0.023 0.000 1.016 125 N CA 1.199 54.269 53.050 0.033 0.000 0.872 125 N CB -0.112 38.404 38.487 0.050 0.000 0.973 125 N HN 0.637 nan 8.380 nan 0.000 0.433 126 E N 0.020 120.233 120.200 0.021 0.000 2.042 126 E HA -0.039 4.311 4.350 0.000 0.000 0.189 126 E C 1.910 178.515 176.600 0.008 0.000 0.974 126 E CA 0.523 56.931 56.400 0.013 0.000 0.806 126 E CB 0.051 29.758 29.700 0.011 0.000 0.769 126 E HN 0.050 nan 8.360 nan 0.000 0.451 127 R N 0.731 121.236 120.500 0.009 0.000 2.115 127 R HA -0.021 4.320 4.340 0.000 0.000 0.226 127 R C 0.505 176.808 176.300 0.005 0.000 1.100 127 R CA 1.147 57.249 56.100 0.003 0.000 0.980 127 R CB 0.449 30.751 30.300 0.003 0.000 0.875 127 R HN -0.012 nan 8.270 nan 0.000 0.445 128 Q N -0.020 119.787 119.800 0.012 0.000 2.928 128 Q HA 0.226 4.566 4.340 0.000 0.000 0.353 128 Q C -2.155 173.852 176.000 0.013 0.000 0.870 128 Q CA -1.578 54.232 55.803 0.012 0.000 0.963 128 Q CB 1.796 30.544 28.738 0.017 0.000 1.419 128 Q HN 0.275 nan 8.270 nan 0.000 0.396 129 P HA -0.200 nan 4.420 nan 0.000 0.222 129 P C 1.197 178.504 177.300 0.012 0.000 1.147 129 P CA 1.176 64.283 63.100 0.012 0.000 0.790 129 P CB 0.388 32.093 31.700 0.009 0.000 0.780 130 Q N 0.599 120.405 119.800 0.011 0.000 2.297 130 Q HA 0.016 4.356 4.340 0.000 0.000 0.204 130 Q C 0.866 176.874 176.000 0.013 0.000 0.962 130 Q CA 0.625 56.434 55.803 0.011 0.000 0.879 130 Q CB -1.127 27.616 28.738 0.008 0.000 0.947 130 Q HN 0.090 nan 8.270 nan 0.000 0.462 131 A N 2.500 125.327 122.820 0.012 0.000 2.388 131 A HA 0.384 4.704 4.320 0.000 0.000 0.257 131 A C 0.021 177.617 177.584 0.020 0.000 1.095 131 A CA -0.587 51.456 52.037 0.010 0.000 0.791 131 A CB 0.405 19.406 19.000 0.002 0.000 1.029 131 A HN 0.237 nan 8.150 nan 0.000 0.489 132 R N 1.079 121.597 120.500 0.030 0.000 2.531 132 R HA 0.451 4.791 4.340 0.000 0.000 0.273 132 R C -0.839 175.487 176.300 0.045 0.000 1.070 132 R CA -0.443 55.700 56.100 0.071 0.000 1.112 132 R CB 0.601 30.994 30.300 0.156 0.000 1.049 132 R HN 0.386 nan 8.270 nan 0.000 0.508 133 V N 2.149 122.092 119.914 0.048 0.000 2.513 133 V HA 0.314 4.434 4.120 0.000 0.000 0.299 133 V C -0.026 176.095 176.094 0.045 0.000 1.035 133 V CA -0.867 61.438 62.300 0.009 0.000 0.889 133 V CB 2.079 33.892 31.823 -0.016 0.000 0.988 133 V HN 0.426 nan 8.190 nan 0.000 0.440 134 V N 5.153 125.056 119.914 -0.017 0.000 2.384 134 V HA 0.467 4.587 4.120 0.000 0.000 0.287 134 V C -0.221 175.830 176.094 -0.073 0.000 1.020 134 V CA -0.555 61.723 62.300 -0.037 0.000 0.850 134 V CB 1.847 33.592 31.823 -0.130 0.000 0.987 134 V HN 0.615 nan 8.190 nan 0.000 0.436 135 V N 6.357 126.239 119.914 -0.053 0.000 2.435 135 V HA 0.463 4.583 4.120 0.000 0.000 0.290 135 V C -0.159 175.792 176.094 -0.239 0.000 1.030 135 V CA -0.617 61.662 62.300 -0.034 0.000 0.881 135 V CB 1.644 33.533 31.823 0.110 0.000 0.983 135 V HN 0.596 nan 8.190 nan 0.000 0.445 136 L N 3.631 124.677 121.223 -0.295 0.000 2.357 136 L HA 0.636 4.976 4.340 0.000 0.000 0.273 136 L C 1.075 177.750 176.870 -0.325 0.000 1.080 136 L CA 0.647 55.129 54.840 -0.596 0.000 0.803 136 L CB 1.084 42.386 42.059 -1.262 0.000 1.174 136 L HN 0.783 nan 8.230 nan 0.000 0.443 137 G N 2.729 111.268 108.800 -0.436 0.000 2.594 137 G HA2 0.336 4.296 3.960 0.000 0.000 0.243 137 G HA3 0.336 4.296 3.960 0.000 0.000 0.243 137 G C -0.237 174.876 174.900 0.355 0.000 1.229 137 G CA -0.702 44.465 45.100 0.112 0.000 0.843 137 G HN 0.494 nan 8.290 nan 0.000 0.578 138 L N 0.865 122.315 121.223 0.378 0.000 2.410 138 L HA 0.194 4.534 4.340 0.000 0.000 0.273 138 L C 0.605 177.652 176.870 0.295 0.000 1.152 138 L CA -0.267 54.783 54.840 0.350 0.000 0.855 138 L CB 0.549 42.736 42.059 0.213 0.000 1.129 138 L HN 0.261 nan 8.230 nan 0.000 0.463 139 L N 4.747 126.148 121.223 0.297 0.000 2.439 139 L HA 0.350 4.690 4.340 0.000 0.000 0.261 139 L C -1.795 175.155 176.870 0.134 0.000 1.153 139 L CA -1.867 53.120 54.840 0.246 0.000 0.808 139 L CB 0.545 42.767 42.059 0.272 0.000 1.126 139 L HN 0.412 nan 8.230 nan 0.000 0.460 140 P HA 0.153 nan 4.420 nan 0.000 0.271 140 P C -1.330 175.977 177.300 0.011 0.000 1.233 140 P CA -0.196 62.950 63.100 0.075 0.000 0.789 140 P CB 0.510 32.265 31.700 0.092 0.000 0.951 141 R N -1.223 119.275 120.500 -0.004 0.000 2.734 141 R HA 0.731 5.071 4.340 0.000 0.000 0.271 141 R C -0.705 175.585 176.300 -0.017 0.000 1.021 141 R CA -0.780 55.298 56.100 -0.036 0.000 0.893 141 R CB 0.732 30.998 30.300 -0.058 0.000 1.244 141 R HN 0.742 nan 8.270 nan 0.000 0.464 142 G N 0.623 109.420 108.800 -0.004 0.000 2.721 142 G HA2 -0.246 3.715 3.960 0.000 0.000 0.686 142 G HA3 -0.246 3.715 3.960 0.000 0.000 0.686 142 G C 0.064 174.872 174.900 -0.153 0.000 1.236 142 G CA 0.183 45.255 45.100 -0.048 0.000 0.786 142 G HN 0.884 nan 8.290 nan 0.000 0.616 143 Q N -0.162 119.369 119.800 -0.448 0.000 2.119 143 Q HA -0.038 4.302 4.340 0.000 0.000 0.201 143 Q C 0.914 176.539 176.000 -0.626 0.000 0.972 143 Q CA 1.379 56.703 55.803 -0.799 0.000 0.847 143 Q CB 0.086 28.024 28.738 -1.334 0.000 0.903 143 Q HN 0.765 nan 8.270 nan 0.000 0.433 144 H N -1.303 117.666 119.070 -0.168 0.000 2.869 144 H HA 0.399 4.955 4.556 0.000 0.000 0.342 144 H C -2.411 172.884 175.328 -0.055 0.000 1.250 144 H CA -2.402 53.593 56.048 -0.089 0.000 1.217 144 H CB 1.011 30.721 29.762 -0.086 0.000 1.917 144 H HN -0.022 nan 8.280 nan 0.000 0.586 145 P HA 0.032 nan 4.420 nan 0.000 0.265 145 P C -0.236 177.090 177.300 0.043 0.000 1.193 145 P CA 0.393 63.528 63.100 0.059 0.000 0.765 145 P CB 0.466 32.198 31.700 0.053 0.000 0.823 146 N N 2.056 120.773 118.700 0.028 0.000 2.961 146 N HA 0.204 4.944 4.740 0.000 0.000 0.245 146 N C -2.896 172.626 175.510 0.020 0.000 1.404 146 N CA -1.708 51.353 53.050 0.019 0.000 0.880 146 N CB 1.001 39.495 38.487 0.012 0.000 1.461 146 N HN -0.066 nan 8.380 nan 0.000 0.510 147 P HA 0.046 nan 4.420 nan 0.000 0.220 147 P C 1.428 178.748 177.300 0.033 0.000 1.148 147 P CA 0.873 63.987 63.100 0.023 0.000 0.803 147 P CB 0.298 32.010 31.700 0.020 0.000 0.782 148 L N -1.382 119.862 121.223 0.035 0.000 2.291 148 L HA -0.035 4.306 4.340 0.000 0.000 0.214 148 L C 2.548 179.444 176.870 0.044 0.000 1.120 148 L CA 0.976 55.845 54.840 0.048 0.000 0.799 148 L CB -0.489 41.607 42.059 0.060 0.000 0.925 148 L HN -0.061 nan 8.230 nan 0.000 0.446 149 R N 0.021 120.543 120.500 0.037 0.000 2.066 149 R HA -0.140 4.200 4.340 0.000 0.000 0.232 149 R C 2.229 178.557 176.300 0.046 0.000 1.131 149 R CA 1.165 57.291 56.100 0.042 0.000 0.955 149 R CB -0.112 30.211 30.300 0.038 0.000 0.851 149 R HN 0.237 nan 8.270 nan 0.000 0.432 150 E N 0.864 121.087 120.200 0.039 0.000 2.077 150 E HA -0.186 4.164 4.350 0.000 0.000 0.193 150 E C 1.689 178.312 176.600 0.040 0.000 0.989 150 E CA 1.092 57.514 56.400 0.037 0.000 0.800 150 E CB -0.228 29.490 29.700 0.030 0.000 0.746 150 E HN 0.251 nan 8.360 nan 0.000 0.452 151 K N 0.647 121.072 120.400 0.041 0.000 2.009 151 K HA -0.185 4.136 4.320 0.000 0.000 0.210 151 K C 1.768 178.398 176.600 0.051 0.000 1.049 151 K CA 1.605 57.918 56.287 0.044 0.000 0.929 151 K CB -0.048 32.480 32.500 0.046 0.000 0.714 151 K HN -0.019 nan 8.250 nan 0.000 0.440 152 N N 0.732 119.468 118.700 0.059 0.000 2.120 152 N HA -0.173 4.567 4.740 0.000 0.000 0.188 152 N C 1.767 177.331 175.510 0.091 0.000 1.024 152 N CA 1.024 54.121 53.050 0.078 0.000 0.852 152 N CB -0.308 38.228 38.487 0.082 0.000 1.003 152 N HN 0.255 nan 8.380 nan 0.000 0.424 153 R N 0.780 121.326 120.500 0.077 0.000 2.091 153 R HA -0.091 4.249 4.340 0.000 0.000 0.238 153 R C 1.995 178.326 176.300 0.051 0.000 1.136 153 R CA 1.325 57.469 56.100 0.073 0.000 0.959 153 R CB -0.019 30.316 30.300 0.058 0.000 0.856 153 R HN 0.019 nan 8.270 nan 0.000 0.437 154 R N 0.387 120.910 120.500 0.040 0.000 2.092 154 R HA -0.037 4.303 4.340 0.000 0.000 0.231 154 R C 2.064 178.373 176.300 0.015 0.000 1.119 154 R CA 1.432 57.545 56.100 0.021 0.000 0.970 154 R CB -0.672 29.641 30.300 0.021 0.000 0.864 154 R HN 0.144 nan 8.270 nan 0.000 0.440 155 V N 1.519 121.455 119.914 0.037 0.000 2.343 155 V HA -0.257 3.863 4.120 0.000 0.000 0.247 155 V C 1.747 177.850 176.094 0.015 0.000 1.051 155 V CA 2.109 64.432 62.300 0.037 0.000 1.036 155 V CB -0.670 31.196 31.823 0.072 0.000 0.654 155 V HN 0.371 nan 8.190 nan 0.000 0.451 156 N N 0.341 119.073 118.700 0.053 0.000 2.104 156 N HA -0.178 4.562 4.740 0.000 0.000 0.190 156 N C 1.811 177.194 175.510 -0.212 0.000 1.024 156 N CA 1.615 54.681 53.050 0.027 0.000 0.853 156 N CB -0.323 38.296 38.487 0.220 0.000 1.008 156 N HN 0.631 nan 8.380 nan 0.000 0.424 157 E N 0.653 120.791 120.200 -0.103 0.000 2.058 157 E HA -0.112 4.239 4.350 0.000 0.000 0.194 157 E C 2.070 178.570 176.600 -0.166 0.000 0.997 157 E CA 0.774 57.097 56.400 -0.128 0.000 0.801 157 E CB -0.198 29.468 29.700 -0.056 0.000 0.746 157 E HN 0.303 nan 8.360 nan 0.000 0.450 158 L N 0.601 121.754 121.223 -0.117 0.000 2.072 158 L HA -0.139 4.201 4.340 0.000 0.000 0.205 158 L C 2.508 179.296 176.870 -0.137 0.000 1.079 158 L CA 0.572 55.356 54.840 -0.094 0.000 0.752 158 L CB -0.327 41.704 42.059 -0.046 0.000 0.906 158 L HN 0.042 nan 8.230 nan 0.000 0.436 159 V N -0.158 119.644 119.914 -0.186 0.000 2.295 159 V HA -0.279 3.842 4.120 0.000 0.000 0.246 159 V C 2.676 178.532 176.094 -0.397 0.000 1.049 159 V CA 1.726 63.894 62.300 -0.220 0.000 1.024 159 V CB -0.665 31.083 31.823 -0.124 0.000 0.648 159 V HN 0.442 nan 8.190 nan 0.000 0.447 160 R N 0.197 120.243 120.500 -0.757 0.000 2.091 160 R HA -0.206 4.134 4.340 0.000 0.000 0.238 160 R C 2.289 178.421 176.300 -0.280 0.000 1.136 160 R CA 1.843 57.505 56.100 -0.731 0.000 0.959 160 R CB -0.439 29.409 30.300 -0.753 0.000 0.856 160 R HN 0.501 nan 8.270 nan 0.000 0.437 161 A N 0.504 123.199 122.820 -0.208 0.000 1.930 161 A HA -0.073 4.248 4.320 0.000 0.000 0.217 161 A C 2.314 179.868 177.584 -0.050 0.000 1.175 161 A CA 1.599 53.577 52.037 -0.097 0.000 0.627 161 A CB -0.618 18.337 19.000 -0.076 0.000 0.815 161 A HN 0.532 nan 8.150 nan 0.000 0.443 162 A N -1.010 121.778 122.820 -0.054 0.000 1.930 162 A HA 0.064 4.384 4.320 0.000 0.000 0.217 162 A C 1.826 179.467 177.584 0.094 0.000 1.175 162 A CA 1.574 53.622 52.037 0.020 0.000 0.627 162 A CB -0.332 18.671 19.000 0.005 0.000 0.815 162 A HN 0.383 nan 8.150 nan 0.000 0.443 163 L N -0.983 120.231 121.223 -0.015 0.000 2.529 163 L HA 0.226 4.566 4.340 0.000 0.000 0.223 163 L C 2.698 179.611 176.870 0.072 0.000 1.113 163 L CA 0.926 55.737 54.840 -0.048 0.000 0.861 163 L CB -1.029 40.940 42.059 -0.150 0.000 1.012 163 L HN 0.371 nan 8.230 nan 0.000 0.461 164 A N -0.080 122.766 122.820 0.044 0.000 1.873 164 A HA -0.101 4.219 4.320 0.000 0.000 0.218 164 A C 1.671 179.289 177.584 0.056 0.000 1.193 164 A CA 1.574 53.634 52.037 0.038 0.000 0.629 164 A CB -1.157 17.850 19.000 0.012 0.000 0.826 164 A HN 0.387 nan 8.150 nan 0.000 0.447 165 G N -0.196 108.644 108.800 0.067 0.000 2.807 165 G HA2 0.500 4.460 3.960 0.000 0.000 0.316 165 G HA3 0.500 4.460 3.960 0.000 0.000 0.316 165 G C -0.480 174.449 174.900 0.048 0.000 0.900 165 G CA -0.161 44.959 45.100 0.034 0.000 1.499 165 G HN 0.550 nan 8.290 nan 0.000 0.484 166 H N 2.267 121.305 119.070 -0.053 0.000 3.298 166 H HA 0.054 4.610 4.556 0.000 0.000 0.328 166 H C -2.093 173.168 175.328 -0.112 0.000 1.278 166 H CA -0.897 55.106 56.048 -0.074 0.000 1.609 166 H CB 2.377 32.090 29.762 -0.081 0.000 2.082 166 H HN 0.285 nan 8.280 nan 0.000 0.465 167 P HA -0.160 nan 4.420 nan 0.000 0.214 167 P C 0.814 178.057 177.300 -0.095 0.000 1.169 167 P CA 1.472 64.559 63.100 -0.022 0.000 0.908 167 P CB 0.350 32.046 31.700 -0.008 0.000 0.791 168 R N -1.146 119.300 120.500 -0.090 0.000 2.694 168 R HA 0.520 4.860 4.340 0.000 0.000 0.334 168 R C -0.276 175.846 176.300 -0.296 0.000 1.143 168 R CA -0.297 55.720 56.100 -0.139 0.000 1.073 168 R CB 0.372 30.678 30.300 0.010 0.000 1.366 168 R HN 0.109 nan 8.270 nan 0.000 0.577 169 A N 0.761 123.318 122.820 -0.437 0.000 2.330 169 A HA 0.487 4.807 4.320 0.000 0.000 0.313 169 A C -1.106 176.180 177.584 -0.498 0.000 1.124 169 A CA -0.652 51.165 52.037 -0.367 0.000 0.774 169 A CB 0.667 19.485 19.000 -0.304 0.000 1.198 169 A HN 0.288 nan 8.150 nan 0.000 0.465 170 H N 2.061 121.120 119.070 -0.019 0.000 2.658 170 H HA 0.313 4.869 4.556 0.000 0.000 0.337 170 H C -1.648 173.695 175.328 0.025 0.000 1.009 170 H CA -0.366 55.684 56.048 0.004 0.000 1.231 170 H CB 1.730 31.470 29.762 -0.037 0.000 1.508 170 H HN 0.644 nan 8.280 nan 0.000 0.517 171 F N 4.318 124.281 119.950 0.022 0.000 2.411 171 F HA 0.302 4.829 4.527 0.000 0.000 0.350 171 F C -0.864 174.930 175.800 -0.010 0.000 1.114 171 F CA -0.895 57.098 58.000 -0.012 0.000 1.135 171 F CB 0.587 39.575 39.000 -0.020 0.000 1.120 171 F HN 0.352 nan 8.300 nan 0.000 0.495 172 L N 7.054 127.792 121.223 -0.809 0.000 2.342 172 L HA 0.381 4.721 4.340 0.000 0.000 0.276 172 L C -1.073 175.330 176.870 -0.778 0.000 0.997 172 L CA -0.417 54.074 54.840 -0.582 0.000 0.838 172 L CB 0.899 42.734 42.059 -0.374 0.000 1.224 172 L HN 0.555 nan 8.230 nan 0.000 0.416 173 D N 4.199 124.315 120.400 -0.473 0.000 2.344 173 D HA 0.294 4.934 4.640 0.000 0.000 0.253 173 D C 0.562 176.755 176.300 -0.179 0.000 1.255 173 D CA 0.382 54.235 54.000 -0.245 0.000 0.894 173 D CB 1.777 42.587 40.800 0.016 0.000 1.067 173 D HN 0.721 nan 8.370 nan 0.000 0.492 174 A N 3.823 126.531 122.820 -0.187 0.000 2.308 174 A HA 0.038 4.359 4.320 0.000 0.000 0.217 174 A C 0.777 178.323 177.584 -0.063 0.000 1.216 174 A CA -0.289 51.668 52.037 -0.132 0.000 0.864 174 A CB 0.080 18.964 19.000 -0.194 0.000 0.902 174 A HN 0.463 nan 8.150 nan 0.000 0.499 175 D N 1.128 121.500 120.400 -0.048 0.000 2.339 175 D HA 0.204 4.844 4.640 0.000 0.000 0.256 175 D C -1.325 174.830 176.300 -0.240 0.000 1.214 175 D CA -1.636 52.299 54.000 -0.109 0.000 0.877 175 D CB 1.292 42.104 40.800 0.021 0.000 1.111 175 D HN 0.159 nan 8.370 nan 0.000 0.478 176 P HA 0.202 nan 4.420 nan 0.000 0.251 176 P C 0.208 177.338 177.300 -0.283 0.000 1.223 176 P CA 0.072 62.966 63.100 -0.344 0.000 0.796 176 P CB 0.555 32.032 31.700 -0.373 0.000 1.068 177 G N 0.118 108.718 108.800 -0.333 0.000 2.756 177 G HA2 -0.166 3.795 3.960 0.000 0.000 0.151 177 G HA3 -0.166 3.795 3.960 0.000 0.000 0.151 177 G C 0.055 174.890 174.900 -0.109 0.000 1.071 177 G CA -0.558 44.462 45.100 -0.133 0.000 0.881 177 G HN -0.028 nan 8.290 nan 0.000 0.517 178 F N 0.116 120.052 119.950 -0.024 0.000 2.293 178 F HA 0.118 4.645 4.527 0.000 0.000 0.300 178 F C 1.896 177.521 175.800 -0.291 0.000 1.086 178 F CA 0.532 58.458 58.000 -0.123 0.000 1.375 178 F CB 0.052 39.007 39.000 -0.075 0.000 1.045 178 F HN 0.187 nan 8.300 nan 0.000 0.516 179 V N 2.279 122.191 119.914 -0.003 0.000 2.427 179 V HA 0.043 4.163 4.120 0.000 0.000 0.268 179 V C 0.380 176.450 176.094 -0.040 0.000 1.046 179 V CA -0.693 61.569 62.300 -0.064 0.000 0.970 179 V CB -0.261 31.573 31.823 0.017 0.000 1.001 179 V HN 0.110 nan 8.190 nan 0.000 0.476 180 H N 2.585 121.707 119.070 0.086 0.000 2.548 180 H HA 0.250 4.806 4.556 0.000 0.000 0.366 180 H C 1.503 176.865 175.328 0.056 0.000 1.433 180 H CA -0.432 55.658 56.048 0.069 0.000 1.443 180 H CB 0.641 30.447 29.762 0.072 0.000 1.594 180 H HN 0.563 nan 8.280 nan 0.000 0.608 181 S N 0.113 115.932 115.700 0.198 0.000 2.419 181 S HA -0.160 4.310 4.470 0.000 0.000 0.235 181 S C 1.136 175.797 174.600 0.103 0.000 1.019 181 S CA 1.513 59.782 58.200 0.114 0.000 0.982 181 S CB -0.198 63.049 63.200 0.078 0.000 0.789 181 S HN 0.694 nan 8.310 nan 0.000 0.490 182 D N -0.021 120.454 120.400 0.125 0.000 2.328 182 D HA 0.228 4.869 4.640 0.000 0.000 0.226 182 D C 1.226 177.597 176.300 0.119 0.000 1.066 182 D CA 0.682 54.748 54.000 0.110 0.000 0.861 182 D CB -0.533 40.334 40.800 0.111 0.000 0.912 182 D HN 0.369 nan 8.370 nan 0.000 0.521 183 G N -0.022 108.844 108.800 0.111 0.000 2.195 183 G HA2 -0.259 3.701 3.960 0.000 0.000 0.246 183 G HA3 -0.259 3.701 3.960 0.000 0.000 0.246 183 G C 0.480 175.414 174.900 0.057 0.000 0.984 183 G CA 0.505 45.660 45.100 0.091 0.000 0.633 183 G HN 0.836 nan 8.290 nan 0.000 0.525 184 T N -0.871 113.716 114.554 0.056 0.000 2.928 184 T HA 0.757 5.107 4.350 0.000 0.000 0.284 184 T C 0.229 174.879 174.700 -0.082 0.000 1.008 184 T CA -0.810 61.254 62.100 -0.060 0.000 1.057 184 T CB 2.198 71.036 68.868 -0.051 0.000 1.018 184 T HN 0.473 nan 8.240 nan 0.000 0.493 185 I N 2.120 122.625 120.570 -0.109 0.000 2.392 185 I HA 0.334 4.504 4.170 0.000 0.000 0.295 185 I C 0.673 176.849 176.117 0.098 0.000 0.985 185 I CA -0.813 60.448 61.300 -0.066 0.000 1.221 185 I CB 1.941 39.936 38.000 -0.009 0.000 1.366 185 I HN 0.736 nan 8.210 nan 0.000 0.467 186 S N 4.731 120.497 115.700 0.110 0.000 2.545 186 S HA 0.070 4.540 4.470 0.000 0.000 0.275 186 S C 1.372 176.010 174.600 0.065 0.000 1.299 186 S CA -0.533 57.786 58.200 0.198 0.000 1.048 186 S CB 0.389 63.776 63.200 0.312 0.000 0.938 186 S HN 0.741 nan 8.310 nan 0.000 0.496 187 H N 4.551 123.584 119.070 -0.062 0.000 2.545 187 H HA -0.043 4.513 4.556 0.000 0.000 0.282 187 H C 0.910 176.089 175.328 -0.250 0.000 1.020 187 H CA 1.315 57.183 56.048 -0.299 0.000 1.243 187 H CB -0.433 29.128 29.762 -0.335 0.000 1.377 187 H HN 0.784 nan 8.280 nan 0.000 0.581 188 H N 0.703 119.475 119.070 -0.497 0.000 2.491 188 H HA -0.049 4.507 4.556 0.000 0.000 0.290 188 H C 1.037 176.303 175.328 -0.104 0.000 1.050 188 H CA 1.185 57.051 56.048 -0.303 0.000 1.309 188 H CB 0.305 29.959 29.762 -0.181 0.000 1.392 188 H HN 0.512 nan 8.280 nan 0.000 0.554 189 D N -0.178 120.219 120.400 -0.004 0.000 2.369 189 D HA 0.090 4.730 4.640 0.000 0.000 0.231 189 D C 0.499 176.637 176.300 -0.270 0.000 0.967 189 D CA 0.575 54.534 54.000 -0.069 0.000 0.905 189 D CB 0.688 41.473 40.800 -0.025 0.000 1.044 189 D HN 0.184 nan 8.370 nan 0.000 0.487 190 M N 1.052 120.461 119.600 -0.318 0.000 2.067 190 M HA 0.168 4.649 4.480 0.000 0.000 0.286 190 M C -0.050 175.969 176.300 -0.469 0.000 0.922 190 M CA -0.725 54.309 55.300 -0.444 0.000 0.937 190 M CB 2.217 34.525 32.600 -0.488 0.000 1.550 190 M HN -0.036 nan 8.290 nan 0.000 0.433 191 Y N 1.151 121.299 120.300 -0.253 0.000 2.274 191 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 191 Y C 1.168 176.822 175.900 -0.410 0.000 1.145 191 Y CA 1.524 59.481 58.100 -0.237 0.000 1.203 191 Y CB -0.551 37.852 38.460 -0.094 0.000 0.984 191 Y HN 0.648 nan 8.280 nan 0.000 0.533 192 D N -2.342 117.617 120.400 -0.735 0.000 2.501 192 D HA -0.014 4.626 4.640 0.000 0.000 0.226 192 D C -0.383 175.636 176.300 -0.469 0.000 1.198 192 D CA -0.838 52.862 54.000 -0.500 0.000 0.830 192 D CB -1.123 39.575 40.800 -0.171 0.000 1.014 192 D HN 0.461 nan 8.370 nan 0.000 0.496 193 Y N -1.111 119.037 120.300 -0.253 0.000 4.490 193 Y HA -0.266 4.284 4.550 0.000 0.000 0.233 193 Y C 0.786 176.510 175.900 -0.292 0.000 1.101 193 Y CA 0.778 58.737 58.100 -0.234 0.000 2.010 193 Y CB -1.942 36.424 38.460 -0.157 0.000 1.622 193 Y HN 0.360 nan 8.280 nan 0.000 0.675 194 L N -1.600 119.393 121.223 -0.384 0.000 2.437 194 L HA 0.410 4.750 4.340 0.000 0.000 0.188 194 L C 0.526 177.006 176.870 -0.650 0.000 1.123 194 L CA 0.571 55.112 54.840 -0.497 0.000 0.981 194 L CB 0.226 41.933 42.059 -0.586 0.000 1.935 194 L HN 0.137 nan 8.230 nan 0.000 0.494 195 H N 1.232 120.001 119.070 -0.501 0.000 2.525 195 H HA 0.552 5.108 4.556 0.000 0.000 0.339 195 H C -0.602 174.367 175.328 -0.598 0.000 1.109 195 H CA -0.386 55.354 56.048 -0.513 0.000 1.352 195 H CB 0.714 30.200 29.762 -0.459 0.000 1.461 195 H HN 0.124 nan 8.280 nan 0.000 0.533 196 L N 2.542 123.552 121.223 -0.354 0.000 2.349 196 L HA 0.158 4.498 4.340 0.000 0.000 0.275 196 L C 0.716 177.571 176.870 -0.025 0.000 1.115 196 L CA -0.571 54.013 54.840 -0.427 0.000 0.820 196 L CB 0.855 42.355 42.059 -0.932 0.000 1.135 196 L HN 0.744 nan 8.230 nan 0.000 0.445 197 S N 2.831 118.571 115.700 0.067 0.000 2.617 197 S HA 0.142 4.612 4.470 0.000 0.000 0.259 197 S C 1.250 176.005 174.600 0.258 0.000 1.301 197 S CA -0.528 57.811 58.200 0.232 0.000 0.984 197 S CB 0.937 64.237 63.200 0.166 0.000 0.954 197 S HN 0.656 nan 8.310 nan 0.000 0.572 198 R N -0.173 120.477 120.500 0.251 0.000 2.103 198 R HA -0.126 4.214 4.340 0.000 0.000 0.242 198 R C 2.104 178.546 176.300 0.235 0.000 1.142 198 R CA 1.859 58.115 56.100 0.261 0.000 0.960 198 R CB -1.599 28.795 30.300 0.156 0.000 0.858 198 R HN 0.766 nan 8.270 nan 0.000 0.439 199 L N 0.350 121.676 121.223 0.172 0.000 2.042 199 L HA -0.054 4.286 4.340 0.000 0.000 0.210 199 L C 2.196 179.189 176.870 0.206 0.000 1.076 199 L CA 2.408 57.344 54.840 0.159 0.000 0.749 199 L CB -1.141 40.992 42.059 0.124 0.000 0.893 199 L HN 0.271 nan 8.230 nan 0.000 0.432 200 G N -1.814 107.090 108.800 0.174 0.000 2.418 200 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 200 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 200 G C 1.378 176.443 174.900 0.276 0.000 1.158 200 G CA 0.928 46.133 45.100 0.176 0.000 0.771 200 G HN 0.463 nan 8.290 nan 0.000 0.545 201 Y N 1.551 121.994 120.300 0.238 0.000 2.274 201 Y HA -0.074 4.477 4.550 0.000 0.000 0.290 201 Y C 3.265 179.302 175.900 0.229 0.000 1.145 201 Y CA 1.433 59.688 58.100 0.259 0.000 1.203 201 Y CB -0.586 38.013 38.460 0.231 0.000 0.984 201 Y HN 0.141 nan 8.280 nan 0.000 0.533 202 T N 1.255 116.005 114.554 0.326 0.000 2.652 202 T HA -0.147 4.203 4.350 0.000 0.000 0.267 202 T C -0.362 174.443 174.700 0.176 0.000 1.039 202 T CA 1.937 64.161 62.100 0.206 0.000 1.153 202 T CB -1.335 67.613 68.868 0.133 0.000 0.863 202 T HN 0.272 nan 8.240 nan 0.000 0.428 203 P HA 0.036 nan 4.420 nan 0.000 0.217 203 P C 1.680 179.052 177.300 0.120 0.000 1.151 203 P CA 0.711 63.870 63.100 0.098 0.000 0.828 203 P CB -0.252 31.465 31.700 0.028 0.000 0.788 204 V N 0.560 120.606 119.914 0.221 0.000 2.261 204 V HA -0.254 3.866 4.120 0.000 0.000 0.246 204 V C 2.910 179.149 176.094 0.241 0.000 1.047 204 V CA 2.229 64.668 62.300 0.231 0.000 1.015 204 V CB -1.594 30.458 31.823 0.382 0.000 0.642 204 V HN 0.161 nan 8.190 nan 0.000 0.446 205 C N -0.671 118.840 119.300 0.352 0.000 2.425 205 C HA -0.124 4.336 4.460 0.000 0.000 0.277 205 C C 2.909 178.069 174.990 0.283 0.000 1.280 205 C CA 0.995 60.276 59.018 0.439 0.000 1.744 205 C CB -1.105 26.887 27.740 0.420 0.000 1.989 205 C HN 0.507 nan 8.230 nan 0.000 0.491 206 R N 1.261 121.849 120.500 0.147 0.000 2.080 206 R HA -0.103 4.238 4.340 0.000 0.000 0.236 206 R C 2.349 178.715 176.300 0.110 0.000 1.137 206 R CA 1.963 58.108 56.100 0.076 0.000 0.943 206 R CB -0.653 29.670 30.300 0.038 0.000 0.846 206 R HN 0.495 nan 8.270 nan 0.000 0.431 207 A N 0.478 123.349 122.820 0.084 0.000 1.883 207 A HA -0.190 4.130 4.320 0.000 0.000 0.217 207 A C 2.045 179.659 177.584 0.049 0.000 1.186 207 A CA 1.611 53.670 52.037 0.037 0.000 0.624 207 A CB -0.842 18.152 19.000 -0.011 0.000 0.822 207 A HN 0.342 nan 8.150 nan 0.000 0.444 208 L N -0.543 120.744 121.223 0.107 0.000 2.012 208 L HA -0.225 4.115 4.340 0.000 0.000 0.210 208 L C 2.444 179.430 176.870 0.194 0.000 1.073 208 L CA 2.825 57.734 54.840 0.115 0.000 0.748 208 L CB -0.908 41.249 42.059 0.163 0.000 0.891 208 L HN 0.660 nan 8.230 nan 0.000 0.431 209 H N -1.054 118.162 119.070 0.244 0.000 2.352 209 H HA -0.129 4.427 4.556 0.000 0.000 0.299 209 H C 2.028 177.373 175.328 0.028 0.000 1.097 209 H CA 1.746 57.889 56.048 0.158 0.000 1.311 209 H CB 0.208 29.905 29.762 -0.109 0.000 1.377 209 H HN 0.453 nan 8.280 nan 0.000 0.504 210 S N 0.998 116.722 115.700 0.040 0.000 2.359 210 S HA -0.163 4.307 4.470 0.000 0.000 0.224 210 S C 2.284 176.816 174.600 -0.114 0.000 1.035 210 S CA 1.257 59.431 58.200 -0.043 0.000 1.018 210 S CB -0.522 62.678 63.200 0.001 0.000 0.876 210 S HN 0.345 nan 8.310 nan 0.000 0.448 211 L N 1.575 122.741 121.223 -0.094 0.000 2.017 211 L HA -0.054 4.286 4.340 0.000 0.000 0.208 211 L C 1.977 178.741 176.870 -0.177 0.000 1.073 211 L CA 1.569 56.326 54.840 -0.138 0.000 0.745 211 L CB -0.825 41.149 42.059 -0.141 0.000 0.894 211 L HN 0.146 nan 8.230 nan 0.000 0.432 212 L N -0.719 120.404 121.223 -0.166 0.000 1.990 212 L HA -0.253 4.087 4.340 0.000 0.000 0.213 212 L C 2.552 179.304 176.870 -0.198 0.000 1.072 212 L CA 1.626 56.362 54.840 -0.173 0.000 0.755 212 L CB -1.398 40.595 42.059 -0.110 0.000 0.889 212 L HN 0.283 nan 8.230 nan 0.000 0.432 213 L N -0.528 120.529 121.223 -0.278 0.000 2.042 213 L HA -0.229 4.111 4.340 0.000 0.000 0.210 213 L C 2.745 179.523 176.870 -0.153 0.000 1.076 213 L CA 1.634 56.330 54.840 -0.240 0.000 0.749 213 L CB -0.925 40.944 42.059 -0.316 0.000 0.893 213 L HN 0.426 nan 8.230 nan 0.000 0.432 214 R N -0.193 120.219 120.500 -0.146 0.000 2.103 214 R HA -0.208 4.132 4.340 0.000 0.000 0.234 214 R C 2.275 178.505 176.300 -0.117 0.000 1.132 214 R CA 1.279 57.309 56.100 -0.116 0.000 0.925 214 R CB -0.903 29.326 30.300 -0.117 0.000 0.842 214 R HN 0.291 nan 8.270 nan 0.000 0.430 215 L N 0.889 122.018 121.223 -0.157 0.000 2.013 215 L HA -0.183 4.157 4.340 0.000 0.000 0.212 215 L C 1.529 178.342 176.870 -0.094 0.000 1.073 215 L CA 0.729 55.478 54.840 -0.152 0.000 0.753 215 L CB -0.711 41.215 42.059 -0.221 0.000 0.890 215 L HN 0.105 nan 8.230 nan 0.000 0.432 216 L N 0.000 121.167 121.223 -0.093 0.000 2.949 216 L HA 0.000 4.340 4.340 0.000 0.000 0.249 216 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 216 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502