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 1enx_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIQPGTGYNN GYFYSYWNDG HGGVTYTNGP GGQFSVNWSN SGNFVGGKGW DATA SEQUENCE QPGTKNKVIN FSGSYNPNGN SYLSVYGWSR NPLIEYYIVE NFGTYNPSTG DATA SEQUENCE ATKLGEVTSD GSVYDIYRTQ RVNQPSIIGT ATFYQYWSVR RNHRSSGSVN DATA SEQUENCE TANHFNAWAQ QGLTLGTMDY QIVAVEGYFS SGSASITVS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.694 174.700 -0.010 0.000 1.109 2 T CA 0.000 62.066 62.100 -0.056 0.000 1.349 2 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 3 I N -0.581 120.009 120.570 0.033 0.000 3.145 3 I HA 0.776 4.946 4.170 0.000 0.000 0.313 3 I C -0.680 175.541 176.117 0.174 0.000 1.122 3 I CA -1.291 60.057 61.300 0.080 0.000 0.987 3 I CB 1.765 39.806 38.000 0.069 0.000 1.236 3 I HN 0.275 nan 8.210 nan 0.000 0.453 4 Q N 1.349 121.241 119.800 0.153 0.000 2.237 4 Q HA 0.515 4.855 4.340 0.000 0.000 0.219 4 Q C -2.421 173.668 176.000 0.148 0.000 0.999 4 Q CA -1.594 54.298 55.803 0.148 0.000 0.959 4 Q CB 0.449 29.210 28.738 0.040 0.000 1.173 4 Q HN 0.444 nan 8.270 nan 0.000 0.527 5 P HA 0.197 nan 4.420 nan 0.000 0.265 5 P C -0.484 176.776 177.300 -0.067 0.000 1.187 5 P CA 0.517 63.438 63.100 -0.299 0.000 0.766 5 P CB 0.411 31.814 31.700 -0.495 0.000 0.820 6 G N 0.274 109.055 108.800 -0.032 0.000 2.313 6 G HA2 0.505 4.465 3.960 0.000 0.000 0.296 6 G HA3 0.505 4.465 3.960 0.000 0.000 0.296 6 G C -1.339 173.491 174.900 -0.116 0.000 1.356 6 G CA -0.260 44.826 45.100 -0.023 0.000 0.833 6 G HN 0.643 nan 8.290 nan 0.000 0.552 7 T N -2.802 111.576 114.554 -0.292 0.000 2.887 7 T HA 1.029 5.379 4.350 0.000 0.000 0.292 7 T C 0.378 174.522 174.700 -0.927 0.000 1.087 7 T CA 0.341 61.979 62.100 -0.769 0.000 1.009 7 T CB 1.956 70.505 68.868 -0.531 0.000 1.203 7 T HN 2.608 nan 8.240 nan 0.000 0.518 8 G N -0.218 107.689 108.800 -1.489 0.000 2.344 8 G HA2 0.421 4.381 3.960 0.000 0.000 0.282 8 G HA3 0.421 4.381 3.960 0.000 0.000 0.282 8 G C -2.443 171.839 174.900 -1.029 0.000 1.281 8 G CA -0.953 43.597 45.100 -0.917 0.000 0.877 8 G HN 0.771 nan 8.290 nan 0.000 0.494 9 Y N 0.785 121.038 120.300 -0.078 0.000 2.409 9 Y HA 0.709 5.259 4.550 0.000 0.000 0.343 9 Y C 0.252 176.320 175.900 0.279 0.000 0.973 9 Y CA -0.843 57.327 58.100 0.116 0.000 1.064 9 Y CB 2.474 40.994 38.460 0.099 0.000 1.207 9 Y HN 0.574 nan 8.280 nan 0.000 0.452 10 N N 2.850 121.816 118.700 0.443 0.000 2.454 10 N HA 0.152 4.892 4.740 0.000 0.000 0.291 10 N C -1.091 174.576 175.510 0.262 0.000 1.079 10 N CA -0.260 52.966 53.050 0.293 0.000 0.893 10 N CB 0.834 39.419 38.487 0.163 0.000 1.512 10 N HN 0.850 nan 8.380 nan 0.000 0.497 11 N N 2.554 121.370 118.700 0.194 0.000 2.708 11 N HA -0.211 4.529 4.740 0.000 0.000 0.249 11 N C 0.845 176.475 175.510 0.200 0.000 1.097 11 N CA 1.724 54.883 53.050 0.181 0.000 0.710 11 N CB -1.319 37.275 38.487 0.178 0.000 1.032 11 N HN 1.034 nan 8.380 nan 0.000 0.551 12 G N -2.529 106.350 108.800 0.131 0.000 2.238 12 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 12 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 12 G C -0.277 174.501 174.900 -0.203 0.000 0.996 12 G CA 0.180 45.239 45.100 -0.068 0.000 0.632 12 G HN 0.380 nan 8.290 nan 0.000 0.503 13 Y N -0.168 120.233 120.300 0.170 0.000 2.446 13 Y HA 0.690 5.240 4.550 0.000 0.000 0.338 13 Y C 0.305 176.336 175.900 0.218 0.000 1.055 13 Y CA -1.417 56.751 58.100 0.114 0.000 1.101 13 Y CB 1.176 39.605 38.460 -0.053 0.000 1.221 13 Y HN 0.179 nan 8.280 nan 0.000 0.460 14 F N 4.085 124.094 119.950 0.099 0.000 2.418 14 F HA 0.400 4.927 4.527 0.000 0.000 0.341 14 F C -0.821 174.891 175.800 -0.148 0.000 1.120 14 F CA -0.789 57.044 58.000 -0.279 0.000 1.232 14 F CB 0.249 39.063 39.000 -0.311 0.000 1.175 14 F HN 0.402 nan 8.300 nan 0.000 0.569 15 Y N 1.872 121.467 120.300 -1.176 0.000 2.534 15 Y HA 0.653 5.203 4.550 0.000 0.000 0.345 15 Y C -1.336 173.825 175.900 -1.232 0.000 1.031 15 Y CA -1.482 56.095 58.100 -0.871 0.000 1.022 15 Y CB 1.247 39.474 38.460 -0.387 0.000 1.292 15 Y HN 0.598 nan 8.280 nan 0.000 0.459 16 S N 2.828 118.134 115.700 -0.657 0.000 2.571 16 S HA 0.621 5.091 4.470 0.000 0.000 0.284 16 S C -2.469 171.991 174.600 -0.234 0.000 1.128 16 S CA -0.442 57.437 58.200 -0.535 0.000 0.970 16 S CB 0.934 63.787 63.200 -0.580 0.000 1.039 16 S HN 0.817 nan 8.310 nan 0.000 0.485 17 Y N 4.547 124.652 120.300 -0.326 0.000 2.354 17 Y HA 0.674 5.224 4.550 0.000 0.000 0.330 17 Y C -1.740 174.110 175.900 -0.083 0.000 1.011 17 Y CA -1.394 56.476 58.100 -0.383 0.000 1.099 17 Y CB 1.039 39.006 38.460 -0.822 0.000 1.179 17 Y HN 0.855 nan 8.280 nan 0.000 0.442 18 W N 8.648 129.664 121.300 -0.474 0.000 3.032 18 W HA 0.623 5.284 4.660 0.000 0.000 0.335 18 W C -1.831 174.445 176.519 -0.404 0.000 1.154 18 W CA -0.545 56.531 57.345 -0.447 0.000 1.204 18 W CB 1.449 30.818 29.460 -0.151 0.000 1.416 18 W HN 0.718 nan 8.180 nan 0.000 0.521 19 N N 1.433 119.215 118.700 -1.529 0.000 2.610 19 N HA 0.279 5.019 4.740 0.000 0.000 0.264 19 N C -0.462 173.982 175.510 -1.776 0.000 1.348 19 N CA -0.533 51.686 53.050 -1.385 0.000 0.819 19 N CB 1.386 39.489 38.487 -0.640 0.000 1.521 19 N HN 0.359 nan 8.380 nan 0.000 0.497 20 D N -1.505 118.231 120.400 -1.106 0.000 2.328 20 D HA 0.186 4.826 4.640 0.000 0.000 0.226 20 D C 1.086 177.224 176.300 -0.270 0.000 1.066 20 D CA 0.417 54.080 54.000 -0.562 0.000 0.861 20 D CB -0.718 39.979 40.800 -0.172 0.000 0.912 20 D HN 1.072 nan 8.370 nan 0.000 0.521 21 G N 0.532 109.148 108.800 -0.307 0.000 2.159 21 G HA2 -0.392 3.568 3.960 0.000 0.000 0.256 21 G HA3 -0.392 3.568 3.960 0.000 0.000 0.256 21 G C 0.921 175.777 174.900 -0.073 0.000 0.977 21 G CA 0.479 45.479 45.100 -0.167 0.000 0.652 21 G HN 0.566 nan 8.290 nan 0.000 0.531 22 H N 1.142 120.117 119.070 -0.159 0.000 2.423 22 H HA 0.277 4.834 4.556 0.000 0.000 0.297 22 H C 1.529 176.810 175.328 -0.078 0.000 1.075 22 H CA 2.814 58.802 56.048 -0.101 0.000 1.342 22 H CB -0.005 29.669 29.762 -0.145 0.000 1.395 22 H HN 1.748 nan 8.280 nan 0.000 0.530 23 G N -1.864 106.959 108.800 0.038 0.000 2.663 23 G HA2 0.157 4.117 3.960 0.000 0.000 0.686 23 G HA3 0.157 4.117 3.960 0.000 0.000 0.686 23 G C 0.607 175.589 174.900 0.138 0.000 1.246 23 G CA 0.207 45.314 45.100 0.010 0.000 0.795 23 G HN 1.045 nan 8.290 nan 0.000 0.627 24 G N -2.310 106.532 108.800 0.069 0.000 2.144 24 G HA2 0.204 4.164 3.960 0.000 0.000 0.218 24 G HA3 0.204 4.164 3.960 0.000 0.000 0.218 24 G C 0.200 175.141 174.900 0.068 0.000 0.988 24 G CA 0.791 45.948 45.100 0.095 0.000 0.659 24 G HN 2.054 nan 8.290 nan 0.000 0.522 25 V N 0.316 120.223 119.914 -0.012 0.000 2.638 25 V HA 0.772 4.892 4.120 0.000 0.000 0.306 25 V C -0.103 175.949 176.094 -0.070 0.000 1.052 25 V CA -0.454 61.772 62.300 -0.123 0.000 0.885 25 V CB 2.077 33.660 31.823 -0.400 0.000 0.999 25 V HN 0.259 nan 8.190 nan 0.000 0.424 26 T N 4.368 118.875 114.554 -0.079 0.000 2.815 26 T HA 0.491 4.841 4.350 0.000 0.000 0.289 26 T C -1.258 173.358 174.700 -0.140 0.000 1.000 26 T CA -0.277 61.782 62.100 -0.070 0.000 0.958 26 T CB 0.760 69.601 68.868 -0.044 0.000 0.944 26 T HN 0.591 nan 8.240 nan 0.000 0.442 27 Y N 2.733 122.792 120.300 -0.402 0.000 2.341 27 Y HA 0.583 5.133 4.550 0.000 0.000 0.337 27 Y C -0.361 175.332 175.900 -0.345 0.000 1.014 27 Y CA -0.444 57.323 58.100 -0.554 0.000 1.111 27 Y CB 1.322 38.927 38.460 -1.425 0.000 1.194 27 Y HN 0.526 nan 8.280 nan 0.000 0.462 28 T N 6.100 120.220 114.554 -0.725 0.000 2.879 28 T HA 0.266 4.616 4.350 0.000 0.000 0.290 28 T C -0.992 173.373 174.700 -0.557 0.000 0.993 28 T CA -0.970 60.850 62.100 -0.466 0.000 0.975 28 T CB 0.559 69.267 68.868 -0.266 0.000 0.981 28 T HN 0.516 nan 8.240 nan 0.000 0.439 29 N N 1.878 120.365 118.700 -0.356 0.000 2.488 29 N HA 0.495 5.235 4.740 0.000 0.000 0.274 29 N C 0.400 175.818 175.510 -0.153 0.000 1.111 29 N CA 0.115 53.016 53.050 -0.249 0.000 0.974 29 N CB 1.620 39.953 38.487 -0.255 0.000 1.089 29 N HN 0.841 nan 8.380 nan 0.000 0.465 30 G N 1.724 110.463 108.800 -0.102 0.000 2.887 30 G HA2 0.543 4.503 3.960 0.000 0.000 0.277 30 G HA3 0.543 4.503 3.960 0.000 0.000 0.277 30 G C -2.744 172.142 174.900 -0.023 0.000 1.346 30 G CA -1.243 43.815 45.100 -0.069 0.000 1.058 30 G HN 0.281 nan 8.290 nan 0.000 0.535 31 P HA 0.247 nan 4.420 nan 0.000 0.269 31 P C 1.063 178.387 177.300 0.041 0.000 1.209 31 P CA 1.267 64.379 63.100 0.020 0.000 0.776 31 P CB 0.754 32.462 31.700 0.013 0.000 0.876 32 G N 2.768 111.625 108.800 0.096 0.000 2.651 32 G HA2 -0.276 3.684 3.960 0.000 0.000 0.315 32 G HA3 -0.276 3.684 3.960 0.000 0.000 0.315 32 G C 0.966 175.918 174.900 0.087 0.000 1.258 32 G CA 0.281 45.479 45.100 0.164 0.000 1.002 32 G HN 0.788 nan 8.290 nan 0.000 0.551 33 G N 0.353 109.041 108.800 -0.187 0.000 3.440 33 G HA2 0.442 4.403 3.960 0.000 0.000 0.263 33 G HA3 0.442 4.403 3.960 0.000 0.000 0.263 33 G C 0.522 175.293 174.900 -0.214 0.000 1.236 33 G CA 1.053 45.769 45.100 -0.640 0.000 0.927 33 G HN 0.738 nan 8.290 nan 0.000 0.530 34 Q N 0.380 120.135 119.800 -0.074 0.000 2.230 34 Q HA 0.605 4.945 4.340 0.000 0.000 0.253 34 Q C -1.137 174.882 176.000 0.033 0.000 0.919 34 Q CA -0.869 54.906 55.803 -0.046 0.000 0.908 34 Q CB 1.236 29.927 28.738 -0.079 0.000 1.245 34 Q HN 0.231 nan 8.270 nan 0.000 0.437 35 F N -0.771 119.089 119.950 -0.150 0.000 2.613 35 F HA 0.728 5.256 4.527 0.000 0.000 0.310 35 F C -1.366 174.283 175.800 -0.252 0.000 1.085 35 F CA -0.867 56.965 58.000 -0.279 0.000 0.945 35 F CB 1.677 40.508 39.000 -0.281 0.000 1.298 35 F HN 0.266 nan 8.300 nan 0.000 0.455 36 S N 1.217 116.736 115.700 -0.301 0.000 2.536 36 S HA 0.855 5.325 4.470 0.000 0.000 0.287 36 S C -1.351 173.139 174.600 -0.184 0.000 1.101 36 S CA -0.737 57.318 58.200 -0.242 0.000 0.950 36 S CB 2.105 65.192 63.200 -0.188 0.000 1.056 36 S HN 0.645 nan 8.310 nan 0.000 0.481 37 V N 2.999 122.924 119.914 0.018 0.000 2.686 37 V HA 0.562 4.682 4.120 0.000 0.000 0.306 37 V C -0.820 175.451 176.094 0.294 0.000 1.065 37 V CA -0.823 61.551 62.300 0.122 0.000 0.894 37 V CB 1.995 33.973 31.823 0.259 0.000 1.004 37 V HN 0.842 nan 8.190 nan 0.000 0.424 38 N N 3.589 122.418 118.700 0.216 0.000 2.399 38 N HA 0.560 5.300 4.740 0.000 0.000 0.284 38 N C -1.480 174.195 175.510 0.276 0.000 1.025 38 N CA -0.369 52.803 53.050 0.204 0.000 0.885 38 N CB 2.817 41.324 38.487 0.034 0.000 1.339 38 N HN 0.883 nan 8.380 nan 0.000 0.487 39 W N 1.152 122.414 121.300 -0.063 0.000 2.950 39 W HA 0.673 5.333 4.660 0.000 0.000 0.340 39 W C -0.980 175.534 176.519 -0.009 0.000 1.139 39 W CA -0.988 56.313 57.345 -0.074 0.000 1.188 39 W CB 1.290 30.680 29.460 -0.117 0.000 1.426 39 W HN 0.262 nan 8.180 nan 0.000 0.531 40 S N 3.143 118.919 115.700 0.127 0.000 2.750 40 S HA 0.257 4.727 4.470 0.000 0.000 0.276 40 S C -0.581 174.086 174.600 0.111 0.000 1.165 40 S CA -0.621 57.597 58.200 0.030 0.000 1.047 40 S CB -0.136 63.062 63.200 -0.003 0.000 1.056 40 S HN 0.712 nan 8.310 nan 0.000 0.481 41 N N 2.203 120.976 118.700 0.122 0.000 2.688 41 N HA -0.146 4.594 4.740 0.000 0.000 0.258 41 N C 0.168 175.784 175.510 0.177 0.000 1.016 41 N CA 1.341 54.482 53.050 0.152 0.000 0.747 41 N CB -1.542 37.029 38.487 0.140 0.000 0.895 41 N HN 0.871 nan 8.380 nan 0.000 0.543 42 S N -1.509 114.274 115.700 0.139 0.000 2.632 42 S HA 0.754 5.224 4.470 0.000 0.000 0.267 42 S C 1.123 175.281 174.600 -0.736 0.000 1.193 42 S CA 0.061 58.245 58.200 -0.025 0.000 1.003 42 S CB 1.767 65.079 63.200 0.187 0.000 1.073 42 S HN 0.392 nan 8.310 nan 0.000 0.553 43 G N -0.222 108.059 108.800 -0.865 0.000 3.019 43 G HA2 0.331 4.291 3.960 0.000 0.000 0.152 43 G HA3 0.331 4.291 3.960 0.000 0.000 0.152 43 G C -0.773 173.437 174.900 -1.151 0.000 1.320 43 G CA -0.905 43.205 45.100 -1.649 0.000 1.013 43 G HN 0.862 nan 8.290 nan 0.000 0.593 44 N N -0.492 117.787 118.700 -0.702 0.000 2.421 44 N HA 0.543 5.283 4.740 0.000 0.000 0.285 44 N C -1.307 174.201 175.510 -0.003 0.000 1.027 44 N CA -0.540 52.411 53.050 -0.164 0.000 0.918 44 N CB 1.028 39.669 38.487 0.258 0.000 1.152 44 N HN 0.365 nan 8.380 nan 0.000 0.485 45 F N 1.031 120.948 119.950 -0.054 0.000 2.686 45 F HA 0.726 5.253 4.527 0.000 0.000 0.311 45 F C -1.919 173.930 175.800 0.082 0.000 1.128 45 F CA -0.846 57.140 58.000 -0.023 0.000 0.946 45 F CB 1.005 39.923 39.000 -0.136 0.000 1.336 45 F HN 0.018 nan 8.300 nan 0.000 0.457 46 V N 1.046 121.167 119.914 0.345 0.000 2.752 46 V HA 0.885 5.005 4.120 0.000 0.000 0.302 46 V C -0.380 175.902 176.094 0.315 0.000 1.133 46 V CA -0.276 62.110 62.300 0.143 0.000 0.919 46 V CB 1.276 33.121 31.823 0.036 0.000 1.026 46 V HN 1.387 nan 8.190 nan 0.000 0.429 47 G N 1.281 110.230 108.800 0.247 0.000 2.718 47 G HA2 0.924 4.884 3.960 0.000 0.000 0.295 47 G HA3 0.924 4.884 3.960 0.000 0.000 0.295 47 G C -0.552 174.278 174.900 -0.116 0.000 1.421 47 G CA -0.010 45.150 45.100 0.101 0.000 0.902 47 G HN 1.415 nan 8.290 nan 0.000 0.501 48 G N -0.441 108.109 108.800 -0.416 0.000 2.313 48 G HA2 0.533 4.493 3.960 0.000 0.000 0.296 48 G HA3 0.533 4.493 3.960 0.000 0.000 0.296 48 G C -1.673 172.871 174.900 -0.593 0.000 1.356 48 G CA -0.866 43.606 45.100 -1.047 0.000 0.833 48 G HN 0.611 nan 8.290 nan 0.000 0.552 49 K N -0.831 119.267 120.400 -0.504 0.000 2.281 49 K HA 0.828 5.149 4.320 0.000 0.000 0.242 49 K C 0.327 176.861 176.600 -0.110 0.000 0.971 49 K CA -0.065 56.123 56.287 -0.164 0.000 0.834 49 K CB 2.256 34.716 32.500 -0.068 0.000 1.181 49 K HN 1.200 nan 8.250 nan 0.000 0.435 50 G N 0.428 109.143 108.800 -0.143 0.000 2.600 50 G HA2 0.175 4.135 3.960 0.000 0.000 0.072 50 G HA3 0.175 4.135 3.960 0.000 0.000 0.072 50 G C -1.744 172.838 174.900 -0.530 0.000 1.051 50 G CA -0.640 44.186 45.100 -0.456 0.000 1.230 50 G HN 0.480 nan 8.290 nan 0.000 0.547 51 W N -0.134 121.388 121.300 0.370 0.000 3.031 51 W HA 0.736 5.396 4.660 0.000 0.000 0.337 51 W C -0.860 175.654 176.519 -0.009 0.000 1.187 51 W CA -0.433 57.062 57.345 0.249 0.000 1.166 51 W CB 2.139 31.718 29.460 0.198 0.000 1.437 51 W HN 0.556 nan 8.180 nan 0.000 0.551 52 Q N 2.748 122.606 119.800 0.097 0.000 2.526 52 Q HA 0.319 4.659 4.340 0.000 0.000 0.238 52 Q C -2.618 173.398 176.000 0.027 0.000 0.866 52 Q CA -1.098 54.562 55.803 -0.238 0.000 0.801 52 Q CB 1.711 29.845 28.738 -1.007 0.000 1.380 52 Q HN 0.115 nan 8.270 nan 0.000 0.446 53 P HA 0.586 nan 4.420 nan 0.000 0.281 53 P C -0.055 177.311 177.300 0.111 0.000 1.264 53 P CA -0.376 62.736 63.100 0.020 0.000 0.824 53 P CB 1.337 33.033 31.700 -0.007 0.000 1.092 54 G N -0.143 108.726 108.800 0.116 0.000 2.543 54 G HA2 0.570 4.531 3.960 0.000 0.000 0.290 54 G HA3 0.570 4.531 3.960 0.000 0.000 0.290 54 G C -0.345 174.586 174.900 0.052 0.000 1.310 54 G CA -0.272 44.919 45.100 0.152 0.000 1.025 54 G HN 0.782 nan 8.290 nan 0.000 0.502 55 T N -3.212 111.359 114.554 0.029 0.000 2.907 55 T HA 0.477 4.827 4.350 0.000 0.000 0.290 55 T C 0.445 175.186 174.700 0.070 0.000 1.066 55 T CA -0.869 61.230 62.100 -0.002 0.000 1.012 55 T CB 2.157 70.998 68.868 -0.046 0.000 1.184 55 T HN 0.325 nan 8.240 nan 0.000 0.522 56 K N 0.685 121.103 120.400 0.031 0.000 2.444 56 K HA 0.166 4.486 4.320 0.000 0.000 0.193 56 K C 0.655 177.393 176.600 0.230 0.000 1.024 56 K CA 0.148 56.514 56.287 0.133 0.000 1.077 56 K CB -0.011 32.451 32.500 -0.064 0.000 0.833 56 K HN 0.647 nan 8.250 nan 0.000 0.517 57 N N 0.151 118.900 118.700 0.082 0.000 2.232 57 N HA -0.008 4.733 4.740 0.000 0.000 0.240 57 N C -0.637 174.844 175.510 -0.049 0.000 1.307 57 N CA -0.397 52.654 53.050 0.002 0.000 0.859 57 N CB 0.168 38.643 38.487 -0.019 0.000 1.260 57 N HN -0.115 nan 8.380 nan 0.000 0.501 58 K N 0.821 121.187 120.400 -0.057 0.000 2.401 58 K HA 0.245 4.565 4.320 0.000 0.000 0.278 58 K C -0.815 175.717 176.600 -0.113 0.000 1.018 58 K CA -0.218 55.986 56.287 -0.140 0.000 0.981 58 K CB 0.793 33.152 32.500 -0.236 0.000 0.933 58 K HN -0.094 nan 8.250 nan 0.000 0.477 59 V N 6.836 126.691 119.914 -0.099 0.000 2.328 59 V HA 0.286 4.406 4.120 0.000 0.000 0.278 59 V C -0.040 176.060 176.094 0.011 0.000 1.021 59 V CA -0.640 61.642 62.300 -0.030 0.000 0.838 59 V CB 0.875 32.692 31.823 -0.010 0.000 0.999 59 V HN 0.646 nan 8.190 nan 0.000 0.447 60 I N 5.559 126.185 120.570 0.094 0.000 2.353 60 I HA 0.417 4.587 4.170 0.000 0.000 0.293 60 I C -0.033 176.293 176.117 0.348 0.000 0.992 60 I CA -0.297 61.152 61.300 0.248 0.000 1.268 60 I CB 1.161 39.356 38.000 0.326 0.000 1.387 60 I HN 0.533 nan 8.210 nan 0.000 0.478 61 N N 7.124 126.050 118.700 0.378 0.000 2.362 61 N HA 0.585 5.325 4.740 0.000 0.000 0.298 61 N C -1.055 174.696 175.510 0.402 0.000 1.048 61 N CA -0.346 52.886 53.050 0.303 0.000 0.858 61 N CB 2.228 40.827 38.487 0.188 0.000 1.218 61 N HN 0.416 nan 8.380 nan 0.000 0.488 62 F N -1.063 118.974 119.950 0.145 0.000 2.601 62 F HA 0.775 5.302 4.527 0.000 0.000 0.309 62 F C -0.467 175.383 175.800 0.084 0.000 1.089 62 F CA -1.101 56.972 58.000 0.122 0.000 0.940 62 F CB 1.374 40.462 39.000 0.146 0.000 1.273 62 F HN 0.400 nan 8.300 nan 0.000 0.450 63 S N 0.846 116.587 115.700 0.068 0.000 2.565 63 S HA 0.995 5.465 4.470 0.000 0.000 0.269 63 S C -0.637 173.988 174.600 0.041 0.000 1.153 63 S CA -0.199 57.983 58.200 -0.031 0.000 0.835 63 S CB 1.318 64.482 63.200 -0.059 0.000 1.122 63 S HN 2.579 nan 8.310 nan 0.000 0.462 64 G N 0.829 109.650 108.800 0.035 0.000 2.302 64 G HA2 0.421 4.382 3.960 0.000 0.000 0.264 64 G HA3 0.421 4.382 3.960 0.000 0.000 0.264 64 G C -0.845 174.097 174.900 0.070 0.000 1.335 64 G CA -0.125 44.993 45.100 0.030 0.000 0.982 64 G HN 2.070 nan 8.290 nan 0.000 0.473 65 S N -1.072 114.669 115.700 0.069 0.000 2.472 65 S HA 0.716 5.186 4.470 0.000 0.000 0.303 65 S C -1.222 173.499 174.600 0.202 0.000 1.099 65 S CA -0.602 57.661 58.200 0.105 0.000 1.077 65 S CB 2.079 65.306 63.200 0.046 0.000 1.031 65 S HN 1.755 nan 8.310 nan 0.000 0.487 66 Y N 2.334 122.687 120.300 0.089 0.000 2.327 66 Y HA 0.506 5.056 4.550 0.000 0.000 0.325 66 Y C -1.391 174.580 175.900 0.119 0.000 0.999 66 Y CA -1.326 56.858 58.100 0.140 0.000 1.195 66 Y CB 1.210 39.777 38.460 0.179 0.000 1.132 66 Y HN 0.887 nan 8.280 nan 0.000 0.455 67 N N 8.187 126.715 118.700 -0.287 0.000 2.841 67 N HA 0.284 5.024 4.740 0.000 0.000 0.257 67 N C -3.020 172.247 175.510 -0.405 0.000 1.396 67 N CA -1.390 51.474 53.050 -0.310 0.000 0.823 67 N CB 1.149 39.534 38.487 -0.170 0.000 1.162 67 N HN 0.339 nan 8.380 nan 0.000 0.503 68 P HA 0.109 nan 4.420 nan 0.000 0.275 68 P C -0.781 176.432 177.300 -0.144 0.000 1.228 68 P CA -0.202 62.760 63.100 -0.230 0.000 0.786 68 P CB 1.016 32.658 31.700 -0.097 0.000 0.927 69 N N 1.003 119.635 118.700 -0.112 0.000 2.790 69 N HA 0.444 5.184 4.740 0.000 0.000 0.256 69 N C 0.018 175.554 175.510 0.043 0.000 1.409 69 N CA 0.088 53.095 53.050 -0.072 0.000 0.799 69 N CB 0.045 38.436 38.487 -0.161 0.000 1.170 69 N HN 0.795 nan 8.380 nan 0.000 0.507 70 G N 1.540 110.413 108.800 0.121 0.000 2.295 70 G HA2 -0.166 3.794 3.960 0.000 0.000 0.195 70 G HA3 -0.166 3.794 3.960 0.000 0.000 0.195 70 G C -1.065 174.003 174.900 0.281 0.000 1.269 70 G CA -1.001 44.212 45.100 0.188 0.000 1.170 70 G HN 0.553 nan 8.290 nan 0.000 0.511 71 N N 0.648 119.536 118.700 0.313 0.000 2.416 71 N HA 0.470 5.210 4.740 0.000 0.000 0.265 71 N C -0.210 175.535 175.510 0.391 0.000 1.195 71 N CA 0.920 54.187 53.050 0.361 0.000 0.943 71 N CB 0.368 39.057 38.487 0.336 0.000 1.115 71 N HN 0.905 nan 8.380 nan 0.000 0.481 72 S N 3.008 118.964 115.700 0.426 0.000 2.611 72 S HA 0.453 4.923 4.470 0.000 0.000 0.270 72 S C -2.031 172.888 174.600 0.532 0.000 1.131 72 S CA -0.749 57.674 58.200 0.372 0.000 0.826 72 S CB 0.525 64.066 63.200 0.569 0.000 1.095 72 S HN 0.551 nan 8.310 nan 0.000 0.461 73 Y N 0.732 121.222 120.300 0.316 0.000 2.581 73 Y HA 0.833 5.383 4.550 0.000 0.000 0.337 73 Y C -1.721 174.203 175.900 0.040 0.000 1.108 73 Y CA -1.348 56.906 58.100 0.256 0.000 1.033 73 Y CB 0.857 39.435 38.460 0.196 0.000 1.318 73 Y HN 0.634 nan 8.280 nan 0.000 0.459 74 L N 3.684 124.930 121.223 0.037 0.000 2.305 74 L HA 0.898 5.238 4.340 0.000 0.000 0.284 74 L C -0.681 176.212 176.870 0.038 0.000 1.013 74 L CA -0.126 54.594 54.840 -0.199 0.000 0.819 74 L CB 1.352 42.985 42.059 -0.710 0.000 1.227 74 L HN 1.031 nan 8.230 nan 0.000 0.417 75 S N 3.034 118.798 115.700 0.106 0.000 2.615 75 S HA 0.677 5.147 4.470 0.000 0.000 0.269 75 S C -1.153 173.529 174.600 0.137 0.000 1.161 75 S CA -0.908 57.388 58.200 0.159 0.000 0.817 75 S CB 1.128 64.567 63.200 0.399 0.000 1.131 75 S HN 0.382 nan 8.310 nan 0.000 0.467 76 V N 2.645 122.643 119.914 0.140 0.000 2.461 76 V HA 0.497 4.617 4.120 0.000 0.000 0.275 76 V C -0.942 175.304 176.094 0.252 0.000 1.047 76 V CA -0.160 62.252 62.300 0.185 0.000 0.955 76 V CB 0.374 32.293 31.823 0.160 0.000 0.988 76 V HN 0.813 nan 8.190 nan 0.000 0.471 77 Y N 3.924 124.230 120.300 0.010 0.000 2.442 77 Y HA 0.833 5.383 4.550 0.000 0.000 0.344 77 Y C 0.089 175.730 175.900 -0.431 0.000 0.976 77 Y CA -0.462 57.450 58.100 -0.313 0.000 1.040 77 Y CB 2.050 40.399 38.460 -0.185 0.000 1.228 77 Y HN 0.754 nan 8.280 nan 0.000 0.451 78 G N 2.562 110.348 108.800 -1.689 0.000 2.550 78 G HA2 0.458 4.418 3.960 0.000 0.000 0.293 78 G HA3 0.458 4.418 3.960 0.000 0.000 0.293 78 G C -2.483 171.367 174.900 -1.750 0.000 1.402 78 G CA -0.891 43.280 45.100 -1.549 0.000 0.784 78 G HN 0.579 nan 8.290 nan 0.000 0.482 79 W N -0.677 120.011 121.300 -1.020 0.000 2.975 79 W HA 0.767 5.427 4.660 0.000 0.000 0.342 79 W C 0.186 176.536 176.519 -0.282 0.000 1.168 79 W CA -0.644 56.309 57.345 -0.653 0.000 1.141 79 W CB 2.526 31.521 29.460 -0.776 0.000 1.445 79 W HN 0.707 nan 8.180 nan 0.000 0.560 80 S N 0.892 116.648 115.700 0.094 0.000 2.570 80 S HA 0.800 5.270 4.470 0.000 0.000 0.286 80 S C -1.095 173.507 174.600 0.003 0.000 1.099 80 S CA -0.819 57.388 58.200 0.012 0.000 0.913 80 S CB 1.134 64.321 63.200 -0.022 0.000 1.085 80 S HN 0.498 nan 8.310 nan 0.000 0.480 81 R N 2.015 122.490 120.500 -0.041 0.000 2.740 81 R HA 0.513 4.853 4.340 0.000 0.000 0.282 81 R C -0.762 175.518 176.300 -0.034 0.000 0.969 81 R CA -0.887 55.184 56.100 -0.047 0.000 0.918 81 R CB 0.942 31.195 30.300 -0.079 0.000 1.175 81 R HN 0.813 nan 8.270 nan 0.000 0.464 82 N N 1.480 120.170 118.700 -0.016 0.000 2.642 82 N HA -0.112 4.628 4.740 0.000 0.000 0.269 82 N C -2.481 173.022 175.510 -0.011 0.000 1.073 82 N CA 0.551 53.596 53.050 -0.009 0.000 0.748 82 N CB -1.013 37.462 38.487 -0.021 0.000 0.894 82 N HN 0.500 nan 8.380 nan 0.000 0.548 83 P HA 0.184 nan 4.420 nan 0.000 0.276 83 P C 0.090 177.423 177.300 0.055 0.000 1.244 83 P CA -0.783 62.345 63.100 0.046 0.000 0.801 83 P CB 0.963 32.707 31.700 0.075 0.000 1.006 84 L N 3.358 124.635 121.223 0.090 0.000 2.315 84 L HA 0.303 4.644 4.340 0.000 0.000 0.283 84 L C -0.558 176.424 176.870 0.185 0.000 1.089 84 L CA 0.308 55.208 54.840 0.099 0.000 0.833 84 L CB -0.737 41.370 42.059 0.081 0.000 1.170 84 L HN 0.184 nan 8.230 nan 0.000 0.442 85 I N 4.762 125.420 120.570 0.147 0.000 2.656 85 I HA 0.351 4.521 4.170 0.000 0.000 0.292 85 I C -0.479 175.547 176.117 -0.151 0.000 1.144 85 I CA -0.487 60.889 61.300 0.127 0.000 1.038 85 I CB 2.023 40.079 38.000 0.094 0.000 1.244 85 I HN 0.602 nan 8.210 nan 0.000 0.420 86 E N 6.262 126.235 120.200 -0.379 0.000 2.158 86 E HA 0.523 4.873 4.350 0.000 0.000 0.271 86 E C -1.818 174.407 176.600 -0.626 0.000 0.911 86 E CA -0.451 55.270 56.400 -1.131 0.000 0.767 86 E CB 1.661 30.576 29.700 -1.307 0.000 1.120 86 E HN 0.470 nan 8.360 nan 0.000 0.405 87 Y N 1.988 121.831 120.300 -0.762 0.000 2.545 87 Y HA 0.636 5.186 4.550 0.000 0.000 0.348 87 Y C -1.878 173.710 175.900 -0.520 0.000 1.002 87 Y CA -1.196 56.610 58.100 -0.490 0.000 1.039 87 Y CB 1.034 39.402 38.460 -0.153 0.000 1.271 87 Y HN 0.325 nan 8.280 nan 0.000 0.467 88 Y N 2.459 122.739 120.300 -0.034 0.000 2.421 88 Y HA 0.619 5.169 4.550 0.000 0.000 0.339 88 Y C -0.896 175.195 175.900 0.318 0.000 0.996 88 Y CA -1.206 56.911 58.100 0.028 0.000 1.046 88 Y CB 2.311 40.509 38.460 -0.438 0.000 1.226 88 Y HN 0.606 nan 8.280 nan 0.000 0.445 89 I N 4.273 125.101 120.570 0.429 0.000 2.502 89 I HA 0.272 4.442 4.170 0.000 0.000 0.276 89 I C -0.933 175.352 176.117 0.281 0.000 1.057 89 I CA -0.717 60.731 61.300 0.248 0.000 1.163 89 I CB 0.852 38.772 38.000 -0.134 0.000 1.288 89 I HN 0.290 nan 8.210 nan 0.000 0.479 90 V N 6.271 126.408 119.914 0.373 0.000 2.439 90 V HA 0.103 4.223 4.120 0.000 0.000 0.271 90 V C 1.164 177.413 176.094 0.259 0.000 1.040 90 V CA -0.050 62.429 62.300 0.298 0.000 1.002 90 V CB 0.736 32.710 31.823 0.251 0.000 1.000 90 V HN 0.641 nan 8.190 nan 0.000 0.477 91 E N 3.458 123.751 120.200 0.155 0.000 2.276 91 E HA 0.126 4.476 4.350 0.000 0.000 0.193 91 E C 0.521 177.134 176.600 0.021 0.000 0.983 91 E CA 0.386 56.867 56.400 0.135 0.000 0.861 91 E CB 0.487 30.257 29.700 0.118 0.000 0.817 91 E HN 0.808 nan 8.360 nan 0.000 0.485 92 N N -0.870 117.802 118.700 -0.046 0.000 2.745 92 N HA 0.308 5.048 4.740 0.000 0.000 0.256 92 N C -1.736 173.807 175.510 0.055 0.000 1.268 92 N CA -0.532 52.407 53.050 -0.185 0.000 0.887 92 N CB 1.422 39.936 38.487 0.045 0.000 1.575 92 N HN -0.115 nan 8.380 nan 0.000 0.496 93 F N -0.420 119.529 119.950 -0.002 0.000 2.686 93 F HA 0.774 5.301 4.527 0.000 0.000 0.311 93 F C 0.461 176.443 175.800 0.304 0.000 1.128 93 F CA -0.588 57.555 58.000 0.238 0.000 0.946 93 F CB 0.521 39.590 39.000 0.115 0.000 1.336 93 F HN 0.424 nan 8.300 nan 0.000 0.457 94 G N 0.224 109.411 108.800 0.645 0.000 3.197 94 G HA2 0.276 4.236 3.960 0.000 0.000 0.167 94 G HA3 0.276 4.236 3.960 0.000 0.000 0.167 94 G C 0.817 175.999 174.900 0.470 0.000 1.914 94 G CA 0.483 45.845 45.100 0.437 0.000 0.956 94 G HN 1.050 nan 8.290 nan 0.000 0.480 95 T N -3.369 111.417 114.554 0.387 0.000 3.067 95 T HA 0.147 4.497 4.350 0.000 0.000 0.261 95 T C 0.247 175.170 174.700 0.372 0.000 1.110 95 T CA 0.499 62.798 62.100 0.331 0.000 1.113 95 T CB -0.138 68.875 68.868 0.242 0.000 0.917 95 T HN 0.245 nan 8.240 nan 0.000 0.499 96 Y N 2.122 122.544 120.300 0.204 0.000 2.350 96 Y HA 0.527 5.077 4.550 0.000 0.000 0.338 96 Y C -0.660 175.032 175.900 -0.347 0.000 0.961 96 Y CA -2.142 55.956 58.100 -0.004 0.000 1.100 96 Y CB 1.237 39.694 38.460 -0.005 0.000 1.179 96 Y HN -0.061 nan 8.280 nan 0.000 0.454 97 N N 8.305 126.370 118.700 -1.058 0.000 2.405 97 N HA 0.122 4.862 4.740 0.000 0.000 0.260 97 N C -1.898 172.667 175.510 -1.576 0.000 1.152 97 N CA -1.796 50.328 53.050 -1.543 0.000 0.948 97 N CB 1.416 39.321 38.487 -0.969 0.000 1.111 97 N HN 0.504 nan 8.380 nan 0.000 0.485 98 P HA -0.108 nan 4.420 nan 0.000 0.225 98 P C 0.745 177.145 177.300 -1.501 0.000 1.148 98 P CA 0.903 63.317 63.100 -1.143 0.000 0.779 98 P CB 0.141 31.129 31.700 -1.186 0.000 0.780 99 S N -2.097 112.687 115.700 -1.527 0.000 2.603 99 S HA 0.026 4.496 4.470 0.000 0.000 0.220 99 S C 0.788 174.684 174.600 -1.172 0.000 0.967 99 S CA -0.175 57.035 58.200 -1.651 0.000 0.920 99 S CB -1.497 60.583 63.200 -1.867 0.000 0.773 99 S HN 0.014 nan 8.310 nan 0.000 0.529 100 T N 2.573 116.556 114.554 -0.951 0.000 2.871 100 T HA 0.448 4.798 4.350 0.000 0.000 0.296 100 T C 1.434 175.888 174.700 -0.411 0.000 0.998 100 T CA 0.865 62.599 62.100 -0.610 0.000 1.162 100 T CB 0.331 68.856 68.868 -0.571 0.000 0.947 100 T HN 0.865 nan 8.240 nan 0.000 0.536 101 G N 2.051 110.676 108.800 -0.291 0.000 2.234 101 G HA2 -0.100 3.860 3.960 0.000 0.000 0.235 101 G HA3 -0.100 3.860 3.960 0.000 0.000 0.235 101 G C 0.304 175.098 174.900 -0.177 0.000 0.997 101 G CA -0.045 44.943 45.100 -0.188 0.000 0.623 101 G HN 1.147 nan 8.290 nan 0.000 0.514 102 A N 0.164 122.817 122.820 -0.279 0.000 2.286 102 A HA 0.733 5.053 4.320 0.000 0.000 0.286 102 A C 0.555 178.137 177.584 -0.003 0.000 1.097 102 A CA 0.888 52.824 52.037 -0.169 0.000 0.821 102 A CB 0.526 19.338 19.000 -0.312 0.000 1.076 102 A HN 0.718 nan 8.150 nan 0.000 0.490 103 T N 1.884 116.478 114.554 0.066 0.000 2.780 103 T HA 0.282 4.633 4.350 0.000 0.000 0.294 103 T C 0.205 174.991 174.700 0.144 0.000 0.949 103 T CA -0.158 61.995 62.100 0.087 0.000 1.074 103 T CB 0.385 69.268 68.868 0.024 0.000 0.910 103 T HN 0.596 nan 8.240 nan 0.000 0.501 104 K N 3.534 123.998 120.400 0.108 0.000 2.339 104 K HA 0.259 4.579 4.320 0.000 0.000 0.286 104 K C 0.456 176.984 176.600 -0.119 0.000 1.050 104 K CA -0.300 55.887 56.287 -0.167 0.000 0.956 104 K CB 0.301 32.668 32.500 -0.222 0.000 0.990 104 K HN 0.556 nan 8.250 nan 0.000 0.475 105 L N 2.704 123.844 121.223 -0.139 0.000 2.470 105 L HA 0.344 4.684 4.340 0.000 0.000 0.219 105 L C 1.074 177.924 176.870 -0.033 0.000 1.071 105 L CA 0.198 55.009 54.840 -0.048 0.000 0.850 105 L CB 0.541 42.604 42.059 0.007 0.000 1.040 105 L HN 0.959 nan 8.230 nan 0.000 0.475 106 G N -0.308 108.451 108.800 -0.067 0.000 2.360 106 G HA2 0.296 4.256 3.960 0.000 0.000 0.276 106 G HA3 0.296 4.256 3.960 0.000 0.000 0.276 106 G C -1.799 173.088 174.900 -0.020 0.000 1.256 106 G CA -0.645 44.440 45.100 -0.026 0.000 0.890 106 G HN -0.002 nan 8.290 nan 0.000 0.486 107 E N -1.700 118.514 120.200 0.025 0.000 2.383 107 E HA 0.646 4.996 4.350 0.000 0.000 0.275 107 E C -1.591 175.048 176.600 0.065 0.000 0.918 107 E CA -0.907 55.528 56.400 0.058 0.000 0.764 107 E CB 3.370 33.097 29.700 0.045 0.000 1.252 107 E HN 0.650 nan 8.360 nan 0.000 0.449 108 V N 1.049 121.021 119.914 0.096 0.000 2.932 108 V HA 0.464 4.584 4.120 0.000 0.000 0.307 108 V C -1.392 174.753 176.094 0.084 0.000 1.147 108 V CA -0.291 62.026 62.300 0.028 0.000 0.951 108 V CB 2.503 34.274 31.823 -0.087 0.000 1.031 108 V HN 0.756 nan 8.190 nan 0.000 0.426 109 T N 4.396 118.969 114.554 0.032 0.000 2.767 109 T HA 0.655 5.005 4.350 0.000 0.000 0.284 109 T C -0.590 174.122 174.700 0.020 0.000 0.973 109 T CA -0.140 62.008 62.100 0.081 0.000 0.996 109 T CB 1.123 70.019 68.868 0.047 0.000 0.927 109 T HN 0.795 nan 8.240 nan 0.000 0.456 110 S N 2.527 118.301 115.700 0.123 0.000 2.543 110 S HA 0.368 4.838 4.470 0.000 0.000 0.271 110 S C -1.078 173.647 174.600 0.209 0.000 1.148 110 S CA -0.691 57.525 58.200 0.026 0.000 0.914 110 S CB 0.819 63.834 63.200 -0.308 0.000 1.096 110 S HN 0.800 nan 8.310 nan 0.000 0.471 111 D N 2.752 123.224 120.400 0.119 0.000 2.708 111 D HA -0.176 4.464 4.640 0.000 0.000 0.236 111 D C 0.890 177.287 176.300 0.163 0.000 1.146 111 D CA 1.832 55.921 54.000 0.149 0.000 0.662 111 D CB -1.454 39.467 40.800 0.203 0.000 1.059 111 D HN 1.532 nan 8.370 nan 0.000 0.428 112 G N -1.210 107.663 108.800 0.122 0.000 2.157 112 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 112 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 112 G C 0.171 175.128 174.900 0.094 0.000 0.979 112 G CA 0.796 45.952 45.100 0.094 0.000 0.650 112 G HN 1.012 nan 8.290 nan 0.000 0.529 113 S N -1.966 113.816 115.700 0.136 0.000 2.588 113 S HA 0.674 5.144 4.470 0.000 0.000 0.269 113 S C -0.334 174.346 174.600 0.134 0.000 1.157 113 S CA 0.106 58.349 58.200 0.072 0.000 0.824 113 S CB 1.951 65.122 63.200 -0.048 0.000 1.126 113 S HN 1.003 nan 8.310 nan 0.000 0.464 114 V N 3.115 123.069 119.914 0.066 0.000 2.607 114 V HA 0.491 4.611 4.120 0.000 0.000 0.289 114 V C -1.201 174.958 176.094 0.108 0.000 1.053 114 V CA -0.096 62.282 62.300 0.130 0.000 0.996 114 V CB 0.846 32.715 31.823 0.077 0.000 0.995 114 V HN 0.815 nan 8.190 nan 0.000 0.476 115 Y N 1.349 121.729 120.300 0.132 0.000 2.409 115 Y HA 0.417 4.967 4.550 0.000 0.000 0.343 115 Y C 0.203 176.201 175.900 0.163 0.000 0.973 115 Y CA -1.055 57.167 58.100 0.202 0.000 1.064 115 Y CB 1.529 40.165 38.460 0.293 0.000 1.207 115 Y HN 0.577 nan 8.280 nan 0.000 0.452 116 D N 4.030 124.616 120.400 0.309 0.000 2.225 116 D HA 0.362 5.002 4.640 0.000 0.000 0.248 116 D C -0.439 175.914 176.300 0.089 0.000 1.096 116 D CA 0.037 54.099 54.000 0.103 0.000 0.863 116 D CB 1.834 42.680 40.800 0.077 0.000 1.156 116 D HN 0.412 nan 8.370 nan 0.000 0.450 117 I N 2.634 123.144 120.570 -0.100 0.000 2.359 117 I HA 0.267 4.437 4.170 0.000 0.000 0.294 117 I C -0.640 175.309 176.117 -0.280 0.000 0.987 117 I CA -0.545 60.806 61.300 0.085 0.000 1.225 117 I CB 0.672 38.832 38.000 0.266 0.000 1.366 117 I HN 0.247 nan 8.210 nan 0.000 0.466 118 Y N 4.402 124.810 120.300 0.180 0.000 2.638 118 Y HA 0.737 5.288 4.550 0.000 0.000 0.339 118 Y C -0.266 175.615 175.900 -0.032 0.000 1.084 118 Y CA -1.119 57.006 58.100 0.042 0.000 1.068 118 Y CB 1.805 40.238 38.460 -0.046 0.000 1.294 118 Y HN 0.477 nan 8.280 nan 0.000 0.480 119 R N -0.044 120.489 120.500 0.056 0.000 2.629 119 R HA 0.782 5.122 4.340 0.000 0.000 0.266 119 R C -2.054 174.236 176.300 -0.017 0.000 1.051 119 R CA -0.554 55.428 56.100 -0.195 0.000 0.895 119 R CB 2.391 32.236 30.300 -0.758 0.000 1.246 119 R HN 0.761 nan 8.270 nan 0.000 0.459 120 T N 0.652 115.243 114.554 0.061 0.000 2.889 120 T HA 0.225 4.575 4.350 0.000 0.000 0.315 120 T C -1.775 172.980 174.700 0.091 0.000 1.291 120 T CA -0.581 61.575 62.100 0.093 0.000 1.028 120 T CB 1.999 70.901 68.868 0.057 0.000 1.235 120 T HN 0.639 nan 8.240 nan 0.000 0.491 121 Q N 2.694 122.462 119.800 -0.053 0.000 2.271 121 Q HA 0.490 4.830 4.340 0.000 0.000 0.258 121 Q C -0.600 175.183 176.000 -0.362 0.000 0.936 121 Q CA -0.811 54.747 55.803 -0.409 0.000 0.909 121 Q CB 0.709 29.090 28.738 -0.596 0.000 1.253 121 Q HN 0.465 nan 8.270 nan 0.000 0.440 122 R N 2.933 123.098 120.500 -0.558 0.000 2.229 122 R HA 0.341 4.681 4.340 0.000 0.000 0.332 122 R C -1.028 174.933 176.300 -0.565 0.000 0.989 122 R CA -0.513 55.230 56.100 -0.595 0.000 0.842 122 R CB 1.271 31.000 30.300 -0.952 0.000 1.119 122 R HN 0.396 nan 8.270 nan 0.000 0.456 123 V N 4.554 124.280 119.914 -0.313 0.000 2.370 123 V HA 0.092 4.212 4.120 0.000 0.000 0.279 123 V C 0.496 176.516 176.094 -0.124 0.000 1.029 123 V CA -0.832 61.344 62.300 -0.206 0.000 0.870 123 V CB 0.955 32.694 31.823 -0.141 0.000 0.984 123 V HN 0.841 nan 8.190 nan 0.000 0.451 124 N N 3.681 122.336 118.700 -0.075 0.000 2.714 124 N HA -0.155 4.585 4.740 0.000 0.000 0.253 124 N C -0.130 175.395 175.510 0.026 0.000 1.024 124 N CA 0.677 53.725 53.050 -0.003 0.000 0.726 124 N CB -0.323 38.162 38.487 -0.003 0.000 0.908 124 N HN 0.701 nan 8.380 nan 0.000 0.542 125 Q N -0.545 119.291 119.800 0.060 0.000 2.297 125 Q HA 0.549 4.889 4.340 0.000 0.000 0.268 125 Q C -2.245 173.920 176.000 0.275 0.000 1.045 125 Q CA -1.730 54.154 55.803 0.135 0.000 0.861 125 Q CB 1.097 29.881 28.738 0.078 0.000 1.344 125 Q HN 0.049 nan 8.270 nan 0.000 0.452 126 P HA 0.052 nan 4.420 nan 0.000 0.269 126 P C -0.614 176.780 177.300 0.156 0.000 1.209 126 P CA 0.325 63.496 63.100 0.119 0.000 0.776 126 P CB 0.745 32.465 31.700 0.034 0.000 0.876 127 S N 1.181 116.827 115.700 -0.090 0.000 2.688 127 S HA 0.362 4.832 4.470 0.000 0.000 0.275 127 S C 0.927 175.106 174.600 -0.701 0.000 1.175 127 S CA -0.795 57.095 58.200 -0.517 0.000 0.818 127 S CB 0.240 63.084 63.200 -0.593 0.000 1.157 127 S HN 0.379 nan 8.310 nan 0.000 0.482 128 I N -0.569 119.260 120.570 -1.234 0.000 3.083 128 I HA 0.172 4.342 4.170 0.000 0.000 0.273 128 I C 1.266 177.095 176.117 -0.480 0.000 1.297 128 I CA 1.018 61.812 61.300 -0.843 0.000 1.452 128 I CB -0.789 36.578 38.000 -1.054 0.000 1.078 128 I HN 0.650 nan 8.210 nan 0.000 0.484 129 I N -1.542 118.784 120.570 -0.406 0.000 4.050 129 I HA 0.764 4.934 4.170 0.000 0.000 0.327 129 I C 0.628 176.653 176.117 -0.152 0.000 1.473 129 I CA -0.118 61.042 61.300 -0.233 0.000 1.124 129 I CB 0.256 38.140 38.000 -0.193 0.000 1.129 129 I HN 0.215 nan 8.210 nan 0.000 0.428 130 G N 0.956 109.662 108.800 -0.156 0.000 2.466 130 G HA2 -0.138 3.822 3.960 0.000 0.000 0.316 130 G HA3 -0.138 3.822 3.960 0.000 0.000 0.316 130 G C -0.387 174.494 174.900 -0.032 0.000 1.270 130 G CA -0.441 44.613 45.100 -0.078 0.000 0.982 130 G HN 0.204 nan 8.290 nan 0.000 0.506 131 T N 1.134 115.696 114.554 0.013 0.000 2.853 131 T HA 0.620 4.970 4.350 0.000 0.000 0.298 131 T C 0.682 175.431 174.700 0.081 0.000 0.978 131 T CA 1.462 63.599 62.100 0.062 0.000 1.152 131 T CB 0.745 69.643 68.868 0.049 0.000 0.914 131 T HN 2.023 nan 8.240 nan 0.000 0.539 132 A N 3.028 125.949 122.820 0.169 0.000 2.599 132 A HA 0.750 5.070 4.320 0.000 0.000 0.290 132 A C -0.402 177.341 177.584 0.266 0.000 1.101 132 A CA -0.958 51.197 52.037 0.197 0.000 0.674 132 A CB 1.361 20.475 19.000 0.190 0.000 1.277 132 A HN 0.590 nan 8.150 nan 0.000 0.419 133 T N 1.477 116.136 114.554 0.175 0.000 2.794 133 T HA 0.724 5.074 4.350 0.000 0.000 0.280 133 T C -0.907 173.867 174.700 0.124 0.000 0.987 133 T CA 0.124 62.224 62.100 0.000 0.000 0.993 133 T CB 0.032 68.858 68.868 -0.070 0.000 0.939 133 T HN 1.072 nan 8.240 nan 0.000 0.449 134 F N 0.197 120.093 119.950 -0.090 0.000 2.713 134 F HA 0.681 5.208 4.527 0.000 0.000 0.311 134 F C -1.855 173.835 175.800 -0.183 0.000 1.141 134 F CA -1.840 56.121 58.000 -0.065 0.000 0.939 134 F CB 0.769 39.823 39.000 0.090 0.000 1.325 134 F HN 0.324 nan 8.300 nan 0.000 0.453 135 Y N 1.308 121.757 120.300 0.248 0.000 2.320 135 Y HA 0.470 5.020 4.550 0.000 0.000 0.324 135 Y C -0.038 175.981 175.900 0.198 0.000 1.190 135 Y CA -0.320 57.851 58.100 0.118 0.000 1.215 135 Y CB 1.494 40.038 38.460 0.140 0.000 1.221 135 Y HN 0.686 nan 8.280 nan 0.000 0.486 136 Q N 2.788 122.711 119.800 0.206 0.000 2.325 136 Q HA 0.359 4.699 4.340 0.000 0.000 0.270 136 Q C -1.973 173.984 176.000 -0.070 0.000 1.020 136 Q CA -0.670 55.187 55.803 0.089 0.000 0.785 136 Q CB 0.904 29.708 28.738 0.110 0.000 1.259 136 Q HN 0.701 nan 8.270 nan 0.000 0.452 137 Y N 2.238 122.362 120.300 -0.292 0.000 2.387 137 Y HA 0.512 5.062 4.550 0.000 0.000 0.330 137 Y C -0.917 174.714 175.900 -0.449 0.000 1.133 137 Y CA -0.161 57.657 58.100 -0.471 0.000 1.152 137 Y CB 1.216 39.007 38.460 -1.115 0.000 1.215 137 Y HN 0.561 nan 8.280 nan 0.000 0.466 138 W N 0.276 121.572 121.300 -0.007 0.000 3.022 138 W HA 0.651 5.311 4.660 0.000 0.000 0.335 138 W C -0.971 175.863 176.519 0.524 0.000 1.133 138 W CA -0.679 56.831 57.345 0.275 0.000 1.219 138 W CB 2.051 31.618 29.460 0.178 0.000 1.409 138 W HN 0.171 nan 8.180 nan 0.000 0.507 139 S N 1.651 117.881 115.700 0.884 0.000 2.659 139 S HA 0.619 5.089 4.470 0.000 0.000 0.312 139 S C -1.196 173.849 174.600 0.741 0.000 1.114 139 S CA -0.630 58.058 58.200 0.812 0.000 1.063 139 S CB 1.087 64.678 63.200 0.651 0.000 0.996 139 S HN 0.204 nan 8.310 nan 0.000 0.478 140 V N 4.604 124.928 119.914 0.684 0.000 2.357 140 V HA 0.433 4.553 4.120 0.000 0.000 0.284 140 V C 0.453 176.731 176.094 0.306 0.000 1.018 140 V CA -0.859 61.734 62.300 0.489 0.000 0.841 140 V CB 1.191 33.227 31.823 0.355 0.000 0.991 140 V HN 0.756 nan 8.190 nan 0.000 0.437 141 R N 3.681 124.202 120.500 0.035 0.000 2.489 141 R HA 0.182 4.522 4.340 0.000 0.000 0.287 141 R C 1.258 177.525 176.300 -0.056 0.000 1.053 141 R CA 0.024 55.812 56.100 -0.520 0.000 1.036 141 R CB 0.472 30.484 30.300 -0.480 0.000 0.966 141 R HN 0.644 nan 8.270 nan 0.000 0.432 142 R N 2.096 122.536 120.500 -0.101 0.000 2.073 142 R HA -0.020 4.320 4.340 0.000 0.000 0.229 142 R C 0.014 176.320 176.300 0.010 0.000 1.120 142 R CA 0.902 57.018 56.100 0.028 0.000 0.967 142 R CB 0.011 30.310 30.300 -0.001 0.000 0.862 142 R HN 0.559 nan 8.270 nan 0.000 0.436 143 N N 1.975 120.669 118.700 -0.011 0.000 2.602 143 N HA 0.049 4.789 4.740 0.000 0.000 0.238 143 N C -0.918 174.661 175.510 0.116 0.000 1.084 143 N CA 0.048 53.098 53.050 0.000 0.000 0.952 143 N CB 0.342 38.828 38.487 -0.002 0.000 1.244 143 N HN 0.102 nan 8.380 nan 0.000 0.512 144 H N 1.614 120.645 119.070 -0.065 0.000 3.038 144 H HA 0.101 4.657 4.556 0.000 0.000 0.338 144 H C 1.078 176.429 175.328 0.038 0.000 1.041 144 H CA 0.429 56.455 56.048 -0.038 0.000 1.394 144 H CB 0.562 30.259 29.762 -0.109 0.000 1.357 144 H HN 0.516 nan 8.280 nan 0.000 0.600 145 R N -0.184 120.447 120.500 0.219 0.000 2.716 145 R HA 0.544 4.884 4.340 0.000 0.000 0.271 145 R C -0.778 175.691 176.300 0.282 0.000 1.028 145 R CA -0.841 55.383 56.100 0.207 0.000 0.883 145 R CB 0.769 31.172 30.300 0.172 0.000 1.250 145 R HN 0.350 nan 8.270 nan 0.000 0.465 146 S N -0.038 115.813 115.700 0.252 0.000 2.629 146 S HA 0.290 4.761 4.470 0.000 0.000 0.236 146 S C -0.616 174.115 174.600 0.218 0.000 1.010 146 S CA -0.246 58.153 58.200 0.331 0.000 0.981 146 S CB 0.591 63.971 63.200 0.299 0.000 0.919 146 S HN 0.541 nan 8.310 nan 0.000 0.514 147 S N 0.088 115.735 115.700 -0.090 0.000 2.537 147 S HA 0.832 5.302 4.470 0.000 0.000 0.270 147 S C -0.099 174.073 174.600 -0.714 0.000 1.142 147 S CA -0.416 57.461 58.200 -0.539 0.000 0.870 147 S CB 2.062 65.130 63.200 -0.219 0.000 1.112 147 S HN 0.564 nan 8.310 nan 0.000 0.466 148 G N 0.899 109.080 108.800 -1.033 0.000 2.345 148 G HA2 0.450 4.410 3.960 0.000 0.000 0.285 148 G HA3 0.450 4.410 3.960 0.000 0.000 0.285 148 G C -1.618 173.082 174.900 -0.333 0.000 1.297 148 G CA -0.136 44.663 45.100 -0.502 0.000 0.875 148 G HN 0.895 nan 8.290 nan 0.000 0.506 149 S N -1.212 114.493 115.700 0.008 0.000 2.557 149 S HA 0.658 5.128 4.470 0.000 0.000 0.291 149 S C -0.881 173.859 174.600 0.233 0.000 1.116 149 S CA -0.487 57.798 58.200 0.141 0.000 0.992 149 S CB 1.574 64.819 63.200 0.076 0.000 1.028 149 S HN 1.204 nan 8.310 nan 0.000 0.484 150 V N 5.609 125.689 119.914 0.277 0.000 2.357 150 V HA 0.420 4.540 4.120 0.000 0.000 0.284 150 V C 0.023 176.161 176.094 0.073 0.000 1.018 150 V CA -0.982 61.438 62.300 0.200 0.000 0.841 150 V CB 1.270 33.209 31.823 0.193 0.000 0.991 150 V HN 0.870 nan 8.190 nan 0.000 0.437 151 N N 3.704 122.415 118.700 0.019 0.000 2.482 151 N HA 0.045 4.785 4.740 0.000 0.000 0.242 151 N C 1.496 176.908 175.510 -0.162 0.000 1.100 151 N CA 0.434 53.444 53.050 -0.067 0.000 0.946 151 N CB 1.436 39.875 38.487 -0.080 0.000 1.227 151 N HN 0.802 nan 8.380 nan 0.000 0.508 152 T N 0.775 115.185 114.554 -0.241 0.000 2.778 152 T HA -0.194 4.156 4.350 0.000 0.000 0.269 152 T C 1.773 175.973 174.700 -0.834 0.000 1.050 152 T CA 1.252 62.995 62.100 -0.595 0.000 1.137 152 T CB -0.303 68.203 68.868 -0.603 0.000 0.860 152 T HN 0.359 nan 8.240 nan 0.000 0.468 153 A N 2.701 125.273 122.820 -0.413 0.000 1.940 153 A HA -0.175 4.145 4.320 0.000 0.000 0.219 153 A C 2.396 179.768 177.584 -0.353 0.000 1.176 153 A CA 1.796 53.672 52.037 -0.270 0.000 0.631 153 A CB -0.848 18.074 19.000 -0.131 0.000 0.814 153 A HN 0.553 nan 8.150 nan 0.000 0.446 154 N N -0.391 118.059 118.700 -0.416 0.000 2.166 154 N HA -0.134 4.606 4.740 0.000 0.000 0.186 154 N C 1.556 176.638 175.510 -0.712 0.000 1.019 154 N CA 1.550 54.303 53.050 -0.494 0.000 0.856 154 N CB -0.590 37.583 38.487 -0.522 0.000 0.993 154 N HN 0.675 nan 8.380 nan 0.000 0.426 155 H N -0.569 118.036 119.070 -0.774 0.000 2.333 155 H HA 0.019 4.575 4.556 0.000 0.000 0.302 155 H C 1.662 176.236 175.328 -1.258 0.000 1.075 155 H CA 0.784 56.150 56.048 -1.137 0.000 1.348 155 H CB -0.316 28.612 29.762 -1.390 0.000 1.393 155 H HN 0.167 nan 8.280 nan 0.000 0.509 156 F N 1.869 121.355 119.950 -0.774 0.000 2.171 156 F HA -0.144 4.383 4.527 0.000 0.000 0.300 156 F C 2.203 177.820 175.800 -0.303 0.000 1.090 156 F CA 0.544 58.234 58.000 -0.516 0.000 1.293 156 F CB -0.736 38.056 39.000 -0.348 0.000 1.013 156 F HN 0.135 nan 8.300 nan 0.000 0.486 157 N N 0.334 118.953 118.700 -0.135 0.000 2.142 157 N HA -0.094 4.646 4.740 0.000 0.000 0.186 157 N C 2.115 177.572 175.510 -0.087 0.000 1.023 157 N CA 1.363 54.356 53.050 -0.096 0.000 0.852 157 N CB -0.733 37.681 38.487 -0.121 0.000 0.998 157 N HN 0.253 nan 8.380 nan 0.000 0.424 158 A N 0.866 123.579 122.820 -0.177 0.000 1.902 158 A HA -0.119 4.201 4.320 0.000 0.000 0.217 158 A C 1.852 179.508 177.584 0.121 0.000 1.181 158 A CA 0.997 52.987 52.037 -0.078 0.000 0.623 158 A CB -0.828 18.075 19.000 -0.162 0.000 0.818 158 A HN 0.308 nan 8.150 nan 0.000 0.443 159 W N -0.359 120.952 121.300 0.018 0.000 2.388 159 W HA 0.037 4.697 4.660 -0.000 0.000 0.294 159 W C 2.743 179.238 176.519 -0.040 0.000 1.212 159 W CA 0.504 57.859 57.345 0.017 0.000 1.271 159 W CB -1.264 28.146 29.460 -0.084 0.000 1.126 159 W HN 0.438 nan 8.180 nan 0.000 0.535 160 A N 0.047 122.960 122.820 0.155 0.000 1.972 160 A HA -0.227 4.093 4.320 0.000 0.000 0.219 160 A C 1.912 179.529 177.584 0.055 0.000 1.169 160 A CA 1.749 53.822 52.037 0.059 0.000 0.635 160 A CB -0.621 18.390 19.000 0.018 0.000 0.810 160 A HN 0.196 nan 8.150 nan 0.000 0.446 161 Q N -0.430 119.410 119.800 0.065 0.000 2.224 161 Q HA -0.073 4.267 4.340 0.000 0.000 0.203 161 Q C 1.522 177.562 176.000 0.066 0.000 0.970 161 Q CA 1.175 57.008 55.803 0.050 0.000 0.865 161 Q CB -0.074 28.688 28.738 0.040 0.000 0.922 161 Q HN 0.626 nan 8.270 nan 0.000 0.445 162 Q N -1.510 118.358 119.800 0.112 0.000 2.280 162 Q HA 0.269 4.609 4.340 0.000 0.000 0.202 162 Q C 0.654 176.708 176.000 0.090 0.000 0.903 162 Q CA 0.654 56.525 55.803 0.114 0.000 0.948 162 Q CB 0.821 29.669 28.738 0.183 0.000 1.058 162 Q HN 0.427 nan 8.270 nan 0.000 0.493 163 G N 0.770 109.608 108.800 0.064 0.000 2.179 163 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 163 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 163 G C -0.220 174.691 174.900 0.018 0.000 0.990 163 G CA 0.027 45.148 45.100 0.034 0.000 0.646 163 G HN 0.326 nan 8.290 nan 0.000 0.517 164 L N 2.222 123.446 121.223 0.002 0.000 2.331 164 L HA 0.755 5.095 4.340 0.000 0.000 0.278 164 L C -0.063 176.760 176.870 -0.079 0.000 1.106 164 L CA 0.449 55.222 54.840 -0.110 0.000 0.824 164 L CB 1.393 43.216 42.059 -0.393 0.000 1.142 164 L HN 0.063 nan 8.230 nan 0.000 0.443 165 T N 6.500 121.005 114.554 -0.081 0.000 2.963 165 T HA 0.418 4.768 4.350 0.000 0.000 0.328 165 T C -0.131 174.510 174.700 -0.098 0.000 1.048 165 T CA -0.405 61.651 62.100 -0.072 0.000 1.033 165 T CB 0.253 69.096 68.868 -0.042 0.000 1.010 165 T HN 0.456 nan 8.240 nan 0.000 0.469 166 L N 2.371 123.505 121.223 -0.149 0.000 2.456 166 L HA 0.454 4.795 4.340 0.000 0.000 0.272 166 L C 1.426 178.212 176.870 -0.139 0.000 1.189 166 L CA 0.071 54.799 54.840 -0.188 0.000 0.846 166 L CB 0.535 42.389 42.059 -0.342 0.000 1.111 166 L HN 0.755 nan 8.230 nan 0.000 0.475 167 G N 1.364 110.096 108.800 -0.113 0.000 2.992 167 G HA2 0.140 4.100 3.960 0.000 0.000 0.201 167 G HA3 0.140 4.100 3.960 0.000 0.000 0.201 167 G C -0.246 174.597 174.900 -0.095 0.000 2.057 167 G CA -0.087 44.962 45.100 -0.085 0.000 0.800 167 G HN 0.476 nan 8.290 nan 0.000 0.700 168 T N 2.957 117.464 114.554 -0.078 0.000 2.743 168 T HA 0.449 4.799 4.350 0.000 0.000 0.293 168 T C 0.145 174.795 174.700 -0.084 0.000 0.945 168 T CA -0.303 61.751 62.100 -0.076 0.000 1.030 168 T CB 1.025 69.855 68.868 -0.064 0.000 0.912 168 T HN 0.040 nan 8.240 nan 0.000 0.483 169 M N 3.636 123.183 119.600 -0.088 0.000 2.200 169 M HA 0.241 4.721 4.480 0.000 0.000 0.355 169 M C 0.741 177.002 176.300 -0.066 0.000 1.283 169 M CA -0.198 55.058 55.300 -0.074 0.000 1.124 169 M CB 0.341 32.900 32.600 -0.068 0.000 1.625 169 M HN 0.678 nan 8.290 nan 0.000 0.463 170 D N 2.137 122.484 120.400 -0.088 0.000 2.390 170 D HA 0.187 4.828 4.640 0.000 0.000 0.279 170 D C -0.696 175.531 176.300 -0.121 0.000 1.193 170 D CA -0.180 53.735 54.000 -0.141 0.000 1.112 170 D CB 0.574 41.230 40.800 -0.240 0.000 1.182 170 D HN 0.485 nan 8.370 nan 0.000 0.569 171 Y N 0.387 120.581 120.300 -0.176 0.000 2.357 171 Y HA 0.330 4.880 4.550 0.000 0.000 0.340 171 Y C -0.151 175.733 175.900 -0.027 0.000 1.260 171 Y CA -0.535 57.441 58.100 -0.206 0.000 1.425 171 Y CB 0.255 38.488 38.460 -0.379 0.000 1.326 171 Y HN 0.132 nan 8.280 nan 0.000 0.580 172 Q N 4.364 124.387 119.800 0.372 0.000 2.374 172 Q HA 0.542 4.882 4.340 0.000 0.000 0.250 172 Q C -1.676 174.636 176.000 0.521 0.000 0.918 172 Q CA -0.546 55.491 55.803 0.390 0.000 0.778 172 Q CB 1.106 30.099 28.738 0.424 0.000 1.328 172 Q HN 0.891 nan 8.270 nan 0.000 0.445 173 I N -0.635 120.189 120.570 0.424 0.000 3.042 173 I HA 0.703 4.873 4.170 0.000 0.000 0.310 173 I C -0.949 175.344 176.117 0.294 0.000 1.117 173 I CA -1.337 60.171 61.300 0.346 0.000 1.003 173 I CB 2.172 40.322 38.000 0.250 0.000 1.228 173 I HN 0.160 nan 8.210 nan 0.000 0.443 174 V N 3.243 123.296 119.914 0.232 0.000 2.364 174 V HA 0.715 4.835 4.120 0.000 0.000 0.272 174 V C 0.488 176.703 176.094 0.202 0.000 1.036 174 V CA -0.069 62.355 62.300 0.206 0.000 0.880 174 V CB 0.608 32.566 31.823 0.225 0.000 0.991 174 V HN 0.892 nan 8.190 nan 0.000 0.460 175 A N 5.016 127.951 122.820 0.192 0.000 2.380 175 A HA 0.893 5.213 4.320 0.000 0.000 0.315 175 A C -0.922 176.759 177.584 0.162 0.000 1.101 175 A CA -0.610 51.522 52.037 0.158 0.000 0.771 175 A CB 1.987 21.064 19.000 0.127 0.000 1.287 175 A HN 0.547 nan 8.150 nan 0.000 0.436 176 V N 1.586 121.621 119.914 0.202 0.000 2.384 176 V HA 0.427 4.547 4.120 0.000 0.000 0.287 176 V C 0.015 176.000 176.094 -0.182 0.000 1.020 176 V CA -0.306 62.062 62.300 0.114 0.000 0.850 176 V CB 1.264 33.301 31.823 0.357 0.000 0.987 176 V HN 0.999 nan 8.190 nan 0.000 0.436 177 E N 2.824 122.709 120.200 -0.525 0.000 2.207 177 E HA 0.762 5.112 4.350 0.000 0.000 0.270 177 E C -0.238 175.705 176.600 -1.095 0.000 0.927 177 E CA -0.517 55.315 56.400 -0.946 0.000 0.799 177 E CB 2.110 31.090 29.700 -1.199 0.000 1.172 177 E HN 0.811 nan 8.360 nan 0.000 0.404 178 G N 1.835 109.692 108.800 -1.572 0.000 2.620 178 G HA2 0.411 4.371 3.960 0.000 0.000 0.301 178 G HA3 0.411 4.371 3.960 0.000 0.000 0.301 178 G C -2.166 172.483 174.900 -0.418 0.000 1.347 178 G CA -0.464 44.029 45.100 -1.011 0.000 0.971 178 G HN 0.433 nan 8.290 nan 0.000 0.488 179 Y N 1.928 122.146 120.300 -0.137 0.000 2.535 179 Y HA 0.439 4.989 4.550 0.000 0.000 0.341 179 Y C -0.152 175.873 175.900 0.208 0.000 1.041 179 Y CA -1.804 56.303 58.100 0.012 0.000 1.307 179 Y CB 0.181 38.702 38.460 0.100 0.000 1.095 179 Y HN 0.628 nan 8.280 nan 0.000 0.534 180 F N 2.239 122.038 119.950 -0.251 0.000 2.891 180 F HA -0.282 4.245 4.527 0.000 0.000 0.272 180 F C 0.461 176.274 175.800 0.023 0.000 1.004 180 F CA 1.238 59.104 58.000 -0.223 0.000 0.938 180 F CB -1.606 37.142 39.000 -0.421 0.000 0.939 180 F HN 0.435 nan 8.300 nan 0.000 0.833 181 S N -2.518 113.354 115.700 0.287 0.000 3.121 181 S HA 0.932 5.402 4.470 0.000 0.000 0.324 181 S C -0.254 174.554 174.600 0.347 0.000 1.192 181 S CA -0.319 58.083 58.200 0.337 0.000 0.937 181 S CB 2.603 66.055 63.200 0.421 0.000 1.336 181 S HN 0.166 nan 8.310 nan 0.000 0.664 182 S N -1.408 114.320 115.700 0.047 0.000 2.618 182 S HA 1.006 5.476 4.470 0.000 0.000 0.277 182 S C -0.166 173.739 174.600 -1.160 0.000 1.138 182 S CA -0.185 57.708 58.200 -0.512 0.000 0.844 182 S CB 1.428 64.472 63.200 -0.259 0.000 1.127 182 S HN 1.746 nan 8.310 nan 0.000 0.474 183 G N 0.655 108.437 108.800 -1.697 0.000 2.341 183 G HA2 0.490 4.451 3.960 0.000 0.000 0.293 183 G HA3 0.490 4.451 3.960 0.000 0.000 0.293 183 G C -1.408 172.664 174.900 -1.380 0.000 1.298 183 G CA 0.005 44.144 45.100 -1.602 0.000 0.868 183 G HN 1.430 nan 8.290 nan 0.000 0.540 184 S N -1.481 113.788 115.700 -0.718 0.000 2.570 184 S HA 1.033 5.503 4.470 0.000 0.000 0.270 184 S C -0.553 174.132 174.600 0.141 0.000 1.149 184 S CA 0.341 58.461 58.200 -0.133 0.000 0.837 184 S CB 1.746 64.873 63.200 -0.121 0.000 1.124 184 S HN 2.664 nan 8.310 nan 0.000 0.465 185 A N 0.564 123.538 122.820 0.256 0.000 2.577 185 A HA 0.830 5.150 4.320 0.000 0.000 0.297 185 A C -0.843 176.766 177.584 0.041 0.000 1.060 185 A CA -0.424 51.759 52.037 0.243 0.000 0.697 185 A CB 1.399 20.694 19.000 0.491 0.000 1.281 185 A HN 1.510 nan 8.150 nan 0.000 0.402 186 S N 2.050 117.721 115.700 -0.048 0.000 2.789 186 S HA 0.640 5.110 4.470 0.000 0.000 0.286 186 S C -1.042 173.416 174.600 -0.236 0.000 1.153 186 S CA -0.487 57.601 58.200 -0.186 0.000 1.084 186 S CB -0.039 63.097 63.200 -0.108 0.000 1.036 186 S HN 0.568 nan 8.310 nan 0.000 0.484 187 I N 3.595 123.846 120.570 -0.533 0.000 2.569 187 I HA 0.469 4.639 4.170 0.000 0.000 0.296 187 I C 0.037 175.963 176.117 -0.319 0.000 1.028 187 I CA -0.526 60.529 61.300 -0.408 0.000 1.082 187 I CB 1.925 39.609 38.000 -0.526 0.000 1.264 187 I HN 0.450 nan 8.210 nan 0.000 0.429 188 T N 4.885 119.394 114.554 -0.075 0.000 2.809 188 T HA 0.548 4.898 4.350 0.000 0.000 0.284 188 T C -0.101 174.634 174.700 0.058 0.000 0.992 188 T CA -0.386 61.695 62.100 -0.032 0.000 0.957 188 T CB 1.913 70.762 68.868 -0.031 0.000 0.942 188 T HN 0.224 nan 8.240 nan 0.000 0.439 189 V N 3.397 123.315 119.914 0.006 0.000 2.713 189 V HA 0.885 5.005 4.120 0.000 0.000 0.307 189 V C 0.293 176.374 176.094 -0.022 0.000 1.052 189 V CA -0.494 61.840 62.300 0.055 0.000 0.967 189 V CB 1.692 33.491 31.823 -0.040 0.000 1.019 189 V HN 1.109 nan 8.190 nan 0.000 0.459 190 S N 0.000 115.862 115.700 0.270 0.000 2.498 190 S HA 0.000 4.470 4.470 0.000 0.000 0.327 190 S CA 0.000 58.449 58.200 0.414 0.000 1.107 190 S CB 0.000 63.361 63.200 0.268 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517