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 1ree_1_A 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 0.000 174.687 174.700 -0.021 0.000 1.109 2 T CA 0.000 62.055 62.100 -0.076 0.000 1.349 2 T CB 0.000 68.831 68.868 -0.061 0.000 0.612 3 I N -0.266 120.320 120.570 0.026 0.000 3.042 3 I HA 0.732 4.903 4.170 0.000 0.000 0.310 3 I C -0.415 175.813 176.117 0.185 0.000 1.117 3 I CA -1.322 60.029 61.300 0.085 0.000 1.003 3 I CB 1.930 39.979 38.000 0.082 0.000 1.228 3 I HN 0.436 nan 8.210 nan 0.000 0.443 4 Q N 1.559 121.458 119.800 0.165 0.000 2.249 4 Q HA 0.438 4.778 4.340 0.000 0.000 0.226 4 Q C -2.385 173.721 176.000 0.177 0.000 0.983 4 Q CA -1.572 54.332 55.803 0.169 0.000 0.930 4 Q CB 0.447 29.220 28.738 0.059 0.000 1.193 4 Q HN 0.441 nan 8.270 nan 0.000 0.508 5 P HA 0.012 nan 4.420 nan 0.000 0.263 5 P C -0.638 176.628 177.300 -0.058 0.000 1.175 5 P CA 0.626 63.547 63.100 -0.298 0.000 0.761 5 P CB 0.376 31.797 31.700 -0.466 0.000 0.794 6 G N 0.855 109.648 108.800 -0.013 0.000 2.320 6 G HA2 0.544 4.505 3.960 0.000 0.000 0.296 6 G HA3 0.544 4.505 3.960 0.000 0.000 0.296 6 G C -1.312 173.540 174.900 -0.080 0.000 1.306 6 G CA -0.244 44.857 45.100 0.001 0.000 0.836 6 G HN 0.614 nan 8.290 nan 0.000 0.517 7 T N -3.032 111.366 114.554 -0.259 0.000 2.865 7 T HA 1.017 5.367 4.350 0.000 0.000 0.294 7 T C 0.329 174.469 174.700 -0.933 0.000 1.119 7 T CA 0.358 62.007 62.100 -0.752 0.000 1.007 7 T CB 1.916 70.468 68.868 -0.527 0.000 1.225 7 T HN 2.607 nan 8.240 nan 0.000 0.515 8 G N -0.233 107.663 108.800 -1.507 0.000 2.351 8 G HA2 0.412 4.372 3.960 0.000 0.000 0.279 8 G HA3 0.412 4.372 3.960 0.000 0.000 0.279 8 G C -2.425 171.860 174.900 -1.025 0.000 1.297 8 G CA -0.962 43.586 45.100 -0.919 0.000 0.886 8 G HN 0.787 nan 8.290 nan 0.000 0.493 9 Y N 0.800 121.059 120.300 -0.069 0.000 2.393 9 Y HA 0.707 5.257 4.550 0.000 0.000 0.341 9 Y C 0.323 176.387 175.900 0.273 0.000 0.988 9 Y CA -0.852 57.320 58.100 0.120 0.000 1.078 9 Y CB 2.407 40.932 38.460 0.108 0.000 1.203 9 Y HN 0.555 nan 8.280 nan 0.000 0.453 10 N N 2.954 121.919 118.700 0.442 0.000 2.500 10 N HA 0.148 4.888 4.740 0.000 0.000 0.291 10 N C -1.113 174.550 175.510 0.254 0.000 1.092 10 N CA -0.239 52.990 53.050 0.299 0.000 0.890 10 N CB 0.715 39.315 38.487 0.188 0.000 1.466 10 N HN 0.845 nan 8.380 nan 0.000 0.507 11 N N 2.627 121.438 118.700 0.186 0.000 2.725 11 N HA -0.198 4.542 4.740 0.000 0.000 0.249 11 N C 0.826 176.437 175.510 0.168 0.000 1.103 11 N CA 1.690 54.841 53.050 0.168 0.000 0.707 11 N CB -1.376 37.215 38.487 0.174 0.000 1.043 11 N HN 1.034 nan 8.380 nan 0.000 0.553 12 G N -2.522 106.334 108.800 0.092 0.000 2.195 12 G HA2 -0.306 3.654 3.960 0.000 0.000 0.224 12 G HA3 -0.306 3.654 3.960 0.000 0.000 0.224 12 G C -0.316 174.402 174.900 -0.303 0.000 0.990 12 G CA 0.253 45.277 45.100 -0.127 0.000 0.639 12 G HN 0.407 nan 8.290 nan 0.000 0.514 13 Y N -0.413 119.972 120.300 0.141 0.000 2.429 13 Y HA 0.670 5.221 4.550 0.000 0.000 0.342 13 Y C 0.252 176.278 175.900 0.211 0.000 1.004 13 Y CA -1.449 56.696 58.100 0.075 0.000 1.075 13 Y CB 1.278 39.686 38.460 -0.087 0.000 1.214 13 Y HN 0.168 nan 8.280 nan 0.000 0.455 14 F N 4.592 124.625 119.950 0.138 0.000 2.459 14 F HA 0.371 4.898 4.527 0.000 0.000 0.346 14 F C -0.731 175.007 175.800 -0.103 0.000 1.128 14 F CA -0.722 57.150 58.000 -0.213 0.000 1.268 14 F CB 0.197 39.042 39.000 -0.257 0.000 1.161 14 F HN 0.416 nan 8.300 nan 0.000 0.583 15 Y N 1.765 121.391 120.300 -1.123 0.000 2.581 15 Y HA 0.693 5.244 4.550 0.000 0.000 0.345 15 Y C -1.293 173.875 175.900 -1.221 0.000 1.036 15 Y CA -1.555 56.047 58.100 -0.830 0.000 1.042 15 Y CB 1.379 39.624 38.460 -0.359 0.000 1.289 15 Y HN 0.594 nan 8.280 nan 0.000 0.471 16 S N 2.199 117.551 115.700 -0.580 0.000 2.603 16 S HA 0.546 5.016 4.470 0.000 0.000 0.274 16 S C -2.573 171.873 174.600 -0.257 0.000 1.168 16 S CA -0.453 57.437 58.200 -0.515 0.000 0.963 16 S CB 0.802 63.654 63.200 -0.580 0.000 1.078 16 S HN 0.862 nan 8.310 nan 0.000 0.477 17 Y N 4.623 124.717 120.300 -0.342 0.000 2.386 17 Y HA 0.726 5.276 4.550 0.001 0.000 0.334 17 Y C -1.665 174.187 175.900 -0.080 0.000 1.002 17 Y CA -1.272 56.583 58.100 -0.409 0.000 1.068 17 Y CB 1.159 39.098 38.460 -0.869 0.000 1.203 17 Y HN 0.850 nan 8.280 nan 0.000 0.443 18 W N 8.268 129.260 121.300 -0.513 0.000 3.127 18 W HA 0.616 5.277 4.660 0.000 0.000 0.330 18 W C -2.012 174.274 176.519 -0.389 0.000 1.187 18 W CA -0.609 56.449 57.345 -0.478 0.000 1.198 18 W CB 1.501 30.850 29.460 -0.186 0.000 1.408 18 W HN 0.735 nan 8.180 nan 0.000 0.529 19 N N 1.426 119.138 118.700 -1.646 0.000 2.494 19 N HA 0.257 4.997 4.740 0.000 0.000 0.270 19 N C -0.413 174.093 175.510 -1.674 0.000 1.285 19 N CA -0.519 51.665 53.050 -1.443 0.000 0.812 19 N CB 1.465 39.564 38.487 -0.647 0.000 1.557 19 N HN 0.356 nan 8.380 nan 0.000 0.487 20 D N -0.875 118.878 120.400 -1.079 0.000 2.352 20 D HA 0.155 4.796 4.640 0.000 0.000 0.232 20 D C 1.136 177.300 176.300 -0.226 0.000 1.055 20 D CA 0.558 54.270 54.000 -0.479 0.000 0.891 20 D CB -0.793 39.925 40.800 -0.138 0.000 0.897 20 D HN 1.087 nan 8.370 nan 0.000 0.529 21 G N 0.263 108.896 108.800 -0.279 0.000 2.159 21 G HA2 -0.397 3.563 3.960 0.000 0.000 0.256 21 G HA3 -0.397 3.563 3.960 0.000 0.000 0.256 21 G C 0.922 175.776 174.900 -0.077 0.000 0.977 21 G CA 0.480 45.489 45.100 -0.152 0.000 0.652 21 G HN 0.563 nan 8.290 nan 0.000 0.531 22 H N 1.137 120.115 119.070 -0.153 0.000 2.389 22 H HA 0.269 4.825 4.556 0.001 0.000 0.299 22 H C 1.595 176.872 175.328 -0.086 0.000 1.081 22 H CA 2.943 58.929 56.048 -0.102 0.000 1.345 22 H CB 0.024 29.694 29.762 -0.154 0.000 1.393 22 H HN 1.727 nan 8.280 nan 0.000 0.520 23 G N -2.068 106.730 108.800 -0.004 0.000 2.662 23 G HA2 0.146 4.106 3.960 0.000 0.000 0.686 23 G HA3 0.146 4.106 3.960 0.000 0.000 0.686 23 G C 0.609 175.559 174.900 0.082 0.000 1.271 23 G CA 0.209 45.295 45.100 -0.024 0.000 0.816 23 G HN 1.038 nan 8.290 nan 0.000 0.608 24 G N -2.428 106.393 108.800 0.036 0.000 2.159 24 G HA2 0.170 4.130 3.960 0.000 0.000 0.227 24 G HA3 0.170 4.130 3.960 0.000 0.000 0.227 24 G C 0.293 175.222 174.900 0.048 0.000 0.986 24 G CA 0.856 45.996 45.100 0.067 0.000 0.651 24 G HN 2.006 nan 8.290 nan 0.000 0.523 25 V N 0.370 120.265 119.914 -0.032 0.000 2.680 25 V HA 0.829 4.949 4.120 0.000 0.000 0.309 25 V C 0.014 176.057 176.094 -0.084 0.000 1.052 25 V CA -0.346 61.865 62.300 -0.148 0.000 0.908 25 V CB 2.096 33.660 31.823 -0.432 0.000 1.001 25 V HN 0.259 nan 8.190 nan 0.000 0.431 26 T N 3.915 118.408 114.554 -0.102 0.000 2.906 26 T HA 0.410 4.761 4.350 0.000 0.000 0.302 26 T C -1.253 173.351 174.700 -0.160 0.000 1.002 26 T CA -0.269 61.777 62.100 -0.089 0.000 0.988 26 T CB 0.560 69.397 68.868 -0.050 0.000 0.972 26 T HN 0.585 nan 8.240 nan 0.000 0.447 27 Y N 2.708 122.733 120.300 -0.459 0.000 2.330 27 Y HA 0.598 5.148 4.550 0.000 0.000 0.336 27 Y C -0.243 175.447 175.900 -0.350 0.000 1.036 27 Y CA -0.276 57.474 58.100 -0.583 0.000 1.125 27 Y CB 1.256 38.837 38.460 -1.466 0.000 1.194 27 Y HN 0.505 nan 8.280 nan 0.000 0.469 28 T N 6.078 120.159 114.554 -0.789 0.000 2.879 28 T HA 0.251 4.602 4.350 0.000 0.000 0.290 28 T C -1.061 173.261 174.700 -0.630 0.000 0.993 28 T CA -0.982 60.807 62.100 -0.520 0.000 0.975 28 T CB 0.589 69.285 68.868 -0.287 0.000 0.981 28 T HN 0.516 nan 8.240 nan 0.000 0.439 29 N N 1.840 120.287 118.700 -0.422 0.000 2.458 29 N HA 0.498 5.238 4.740 0.000 0.000 0.270 29 N C 0.388 175.796 175.510 -0.169 0.000 1.102 29 N CA 0.101 52.977 53.050 -0.290 0.000 0.967 29 N CB 1.670 39.990 38.487 -0.279 0.000 1.078 29 N HN 0.837 nan 8.380 nan 0.000 0.471 30 G N 1.810 110.545 108.800 -0.109 0.000 2.753 30 G HA2 0.522 4.482 3.960 0.000 0.000 0.285 30 G HA3 0.522 4.482 3.960 0.000 0.000 0.285 30 G C -2.734 172.151 174.900 -0.024 0.000 1.344 30 G CA -1.244 43.812 45.100 -0.073 0.000 1.050 30 G HN 0.282 nan 8.290 nan 0.000 0.532 31 P HA 0.254 nan 4.420 nan 0.000 0.268 31 P C 1.014 178.340 177.300 0.043 0.000 1.205 31 P CA 1.353 64.465 63.100 0.020 0.000 0.771 31 P CB 0.877 32.584 31.700 0.012 0.000 0.858 32 G N 3.204 112.064 108.800 0.100 0.000 2.622 32 G HA2 -0.274 3.686 3.960 0.000 0.000 0.307 32 G HA3 -0.274 3.686 3.960 0.000 0.000 0.307 32 G C 0.986 175.953 174.900 0.111 0.000 1.226 32 G CA 0.229 45.434 45.100 0.174 0.000 0.997 32 G HN 0.761 nan 8.290 nan 0.000 0.551 33 G N 0.463 109.161 108.800 -0.170 0.000 3.383 33 G HA2 0.439 4.400 3.960 0.000 0.000 0.251 33 G HA3 0.439 4.400 3.960 0.000 0.000 0.251 33 G C 0.550 175.337 174.900 -0.188 0.000 1.203 33 G CA 1.117 45.865 45.100 -0.586 0.000 0.852 33 G HN 0.782 nan 8.290 nan 0.000 0.531 34 Q N 0.388 120.148 119.800 -0.066 0.000 2.230 34 Q HA 0.606 4.946 4.340 0.000 0.000 0.253 34 Q C -1.129 174.882 176.000 0.018 0.000 0.919 34 Q CA -0.917 54.853 55.803 -0.056 0.000 0.908 34 Q CB 1.106 29.794 28.738 -0.082 0.000 1.245 34 Q HN 0.225 nan 8.270 nan 0.000 0.437 35 F N -0.635 119.236 119.950 -0.131 0.000 2.631 35 F HA 0.715 5.242 4.527 0.000 0.000 0.308 35 F C -1.524 174.149 175.800 -0.211 0.000 1.097 35 F CA -0.839 57.009 58.000 -0.255 0.000 0.952 35 F CB 1.656 40.516 39.000 -0.233 0.000 1.307 35 F HN 0.293 nan 8.300 nan 0.000 0.450 36 S N 1.515 117.063 115.700 -0.253 0.000 2.526 36 S HA 0.830 5.300 4.470 0.000 0.000 0.293 36 S C -1.317 173.225 174.600 -0.098 0.000 1.092 36 S CA -0.774 57.313 58.200 -0.189 0.000 0.980 36 S CB 2.040 65.145 63.200 -0.159 0.000 1.048 36 S HN 0.637 nan 8.310 nan 0.000 0.483 37 V N 2.888 122.863 119.914 0.102 0.000 2.577 37 V HA 0.519 4.639 4.120 0.000 0.000 0.303 37 V C -0.999 175.308 176.094 0.356 0.000 1.042 37 V CA -0.848 61.579 62.300 0.212 0.000 0.872 37 V CB 1.772 33.829 31.823 0.390 0.000 0.998 37 V HN 0.871 nan 8.190 nan 0.000 0.423 38 N N 3.988 122.834 118.700 0.242 0.000 2.346 38 N HA 0.768 5.508 4.740 0.000 0.000 0.289 38 N C -1.255 174.423 175.510 0.281 0.000 1.027 38 N CA -0.627 52.547 53.050 0.206 0.000 0.864 38 N CB 1.778 40.287 38.487 0.037 0.000 1.370 38 N HN 0.829 nan 8.380 nan 0.000 0.481 39 W N 0.870 122.134 121.300 -0.060 0.000 3.033 39 W HA 0.785 5.445 4.660 0.000 0.000 0.336 39 W C -1.150 175.361 176.519 -0.013 0.000 1.173 39 W CA -1.040 56.258 57.345 -0.079 0.000 1.185 39 W CB 1.386 30.767 29.460 -0.132 0.000 1.425 39 W HN 0.341 nan 8.180 nan 0.000 0.536 40 S N 2.075 117.853 115.700 0.129 0.000 2.720 40 S HA 0.300 4.770 4.470 0.000 0.000 0.278 40 S C -0.608 174.060 174.600 0.112 0.000 1.172 40 S CA -0.608 57.613 58.200 0.034 0.000 1.019 40 S CB -0.158 63.039 63.200 -0.005 0.000 1.049 40 S HN 0.830 nan 8.310 nan 0.000 0.483 41 N N 2.145 120.918 118.700 0.121 0.000 2.705 41 N HA -0.188 4.552 4.740 0.000 0.000 0.255 41 N C 0.137 175.752 175.510 0.175 0.000 1.008 41 N CA 0.772 53.910 53.050 0.145 0.000 0.742 41 N CB -1.027 37.536 38.487 0.127 0.000 0.906 41 N HN 0.764 nan 8.380 nan 0.000 0.541 42 S N -1.173 114.622 115.700 0.158 0.000 2.640 42 S HA 0.701 5.171 4.470 0.000 0.000 0.262 42 S C 1.170 175.421 174.600 -0.581 0.000 1.232 42 S CA -0.165 58.055 58.200 0.033 0.000 0.988 42 S CB 1.528 64.838 63.200 0.184 0.000 1.034 42 S HN 0.336 nan 8.310 nan 0.000 0.569 43 G N -0.145 108.211 108.800 -0.741 0.000 3.134 43 G HA2 0.317 4.277 3.960 0.000 0.000 0.158 43 G HA3 0.317 4.277 3.960 0.000 0.000 0.158 43 G C -0.683 173.550 174.900 -1.112 0.000 1.334 43 G CA -0.868 43.276 45.100 -1.595 0.000 1.001 43 G HN 0.870 nan 8.290 nan 0.000 0.600 44 N N -0.513 117.769 118.700 -0.696 0.000 2.421 44 N HA 0.536 5.276 4.740 0.000 0.000 0.285 44 N C -1.334 174.122 175.510 -0.089 0.000 1.027 44 N CA -0.508 52.426 53.050 -0.192 0.000 0.918 44 N CB 1.127 39.752 38.487 0.229 0.000 1.152 44 N HN 0.361 nan 8.380 nan 0.000 0.485 45 F N 0.810 120.687 119.950 -0.122 0.000 2.686 45 F HA 0.698 5.225 4.527 0.000 0.000 0.311 45 F C -1.955 173.890 175.800 0.074 0.000 1.128 45 F CA -0.850 57.084 58.000 -0.111 0.000 0.946 45 F CB 1.011 39.896 39.000 -0.192 0.000 1.336 45 F HN 0.015 nan 8.300 nan 0.000 0.457 46 V N 1.276 121.388 119.914 0.331 0.000 2.711 46 V HA 0.860 4.980 4.120 0.000 0.000 0.304 46 V C -0.367 175.899 176.094 0.286 0.000 1.097 46 V CA -0.311 62.091 62.300 0.170 0.000 0.906 46 V CB 1.475 33.362 31.823 0.107 0.000 1.015 46 V HN 1.322 nan 8.190 nan 0.000 0.427 47 G N 1.747 110.673 108.800 0.209 0.000 2.719 47 G HA2 0.872 4.832 3.960 0.000 0.000 0.298 47 G HA3 0.872 4.832 3.960 0.000 0.000 0.298 47 G C -0.525 174.245 174.900 -0.217 0.000 1.411 47 G CA -0.053 45.059 45.100 0.021 0.000 0.991 47 G HN 1.259 nan 8.290 nan 0.000 0.509 48 G N -0.066 108.428 108.800 -0.510 0.000 2.441 48 G HA2 0.597 4.557 3.960 0.000 0.000 0.294 48 G HA3 0.597 4.557 3.960 0.000 0.000 0.294 48 G C -1.726 172.824 174.900 -0.582 0.000 1.393 48 G CA -0.819 43.691 45.100 -0.984 0.000 0.796 48 G HN 0.608 nan 8.290 nan 0.000 0.494 49 K N -0.858 119.310 120.400 -0.388 0.000 2.385 49 K HA 0.802 5.122 4.320 0.000 0.000 0.248 49 K C 0.141 176.718 176.600 -0.039 0.000 0.955 49 K CA -0.129 56.100 56.287 -0.097 0.000 0.816 49 K CB 2.424 34.931 32.500 0.012 0.000 1.250 49 K HN 1.130 nan 8.250 nan 0.000 0.434 50 G N 0.747 109.507 108.800 -0.067 0.000 2.623 50 G HA2 0.225 4.185 3.960 0.000 0.000 0.085 50 G HA3 0.225 4.185 3.960 0.000 0.000 0.085 50 G C -1.750 172.948 174.900 -0.336 0.000 1.116 50 G CA -0.638 44.304 45.100 -0.264 0.000 1.200 50 G HN 0.476 nan 8.290 nan 0.000 0.556 51 W N -0.117 121.424 121.300 0.403 0.000 2.962 51 W HA 0.717 5.378 4.660 0.001 0.000 0.341 51 W C -0.849 175.724 176.519 0.090 0.000 1.155 51 W CA -0.444 57.084 57.345 0.304 0.000 1.165 51 W CB 2.206 31.803 29.460 0.227 0.000 1.435 51 W HN 0.546 nan 8.180 nan 0.000 0.546 52 Q N 2.846 122.761 119.800 0.192 0.000 2.483 52 Q HA 0.310 4.650 4.340 0.000 0.000 0.245 52 Q C -2.577 173.459 176.000 0.059 0.000 0.902 52 Q CA -1.150 54.551 55.803 -0.169 0.000 0.767 52 Q CB 1.678 29.813 28.738 -1.005 0.000 1.341 52 Q HN 0.106 nan 8.270 nan 0.000 0.453 53 P HA 0.571 nan 4.420 nan 0.000 0.278 53 P C -0.122 177.256 177.300 0.130 0.000 1.258 53 P CA -0.356 62.769 63.100 0.042 0.000 0.811 53 P CB 1.347 33.052 31.700 0.009 0.000 1.063 54 G N -0.276 108.599 108.800 0.125 0.000 2.537 54 G HA2 0.607 4.567 3.960 0.000 0.000 0.297 54 G HA3 0.607 4.567 3.960 0.000 0.000 0.297 54 G C -0.388 174.542 174.900 0.049 0.000 1.310 54 G CA -0.328 44.858 45.100 0.142 0.000 1.027 54 G HN 0.773 nan 8.290 nan 0.000 0.505 55 T N -3.232 111.336 114.554 0.023 0.000 2.888 55 T HA 0.478 4.828 4.350 0.000 0.000 0.288 55 T C 0.485 175.235 174.700 0.084 0.000 1.063 55 T CA -0.823 61.280 62.100 0.005 0.000 1.010 55 T CB 2.142 70.984 68.868 -0.043 0.000 1.214 55 T HN 0.326 nan 8.240 nan 0.000 0.533 56 K N 0.487 120.925 120.400 0.062 0.000 2.404 56 K HA 0.167 4.487 4.320 0.000 0.000 0.194 56 K C 0.591 177.321 176.600 0.216 0.000 1.023 56 K CA 0.166 56.570 56.287 0.196 0.000 1.094 56 K CB 0.040 32.548 32.500 0.013 0.000 0.841 56 K HN 0.654 nan 8.250 nan 0.000 0.523 57 N N 0.288 119.022 118.700 0.056 0.000 2.240 57 N HA -0.001 4.739 4.740 0.000 0.000 0.240 57 N C -0.623 174.842 175.510 -0.075 0.000 1.277 57 N CA -0.383 52.651 53.050 -0.027 0.000 0.873 57 N CB 0.204 38.671 38.487 -0.034 0.000 1.222 57 N HN -0.122 nan 8.380 nan 0.000 0.507 58 K N 0.807 121.154 120.400 -0.089 0.000 2.350 58 K HA 0.260 4.580 4.320 0.000 0.000 0.279 58 K C -0.829 175.688 176.600 -0.140 0.000 1.027 58 K CA -0.280 55.908 56.287 -0.165 0.000 0.969 58 K CB 0.833 33.166 32.500 -0.280 0.000 0.954 58 K HN -0.097 nan 8.250 nan 0.000 0.474 59 V N 6.745 126.591 119.914 -0.113 0.000 2.328 59 V HA 0.290 4.411 4.120 0.000 0.000 0.278 59 V C 0.012 176.108 176.094 0.003 0.000 1.021 59 V CA -0.639 61.635 62.300 -0.044 0.000 0.838 59 V CB 0.902 32.714 31.823 -0.019 0.000 0.999 59 V HN 0.644 nan 8.190 nan 0.000 0.447 60 I N 5.508 126.126 120.570 0.080 0.000 2.336 60 I HA 0.410 4.581 4.170 0.000 0.000 0.292 60 I C 0.060 176.377 176.117 0.334 0.000 0.991 60 I CA -0.286 61.152 61.300 0.230 0.000 1.227 60 I CB 1.078 39.254 38.000 0.293 0.000 1.366 60 I HN 0.560 nan 8.210 nan 0.000 0.466 61 N N 7.133 126.045 118.700 0.354 0.000 2.405 61 N HA 0.630 5.371 4.740 0.000 0.000 0.299 61 N C -1.084 174.661 175.510 0.393 0.000 1.075 61 N CA -0.314 52.907 53.050 0.284 0.000 0.884 61 N CB 2.491 41.080 38.487 0.170 0.000 1.194 61 N HN 0.421 nan 8.380 nan 0.000 0.491 62 F N -1.200 118.828 119.950 0.129 0.000 2.654 62 F HA 0.714 5.242 4.527 0.002 0.000 0.308 62 F C -0.708 175.136 175.800 0.074 0.000 1.108 62 F CA -1.023 57.041 58.000 0.106 0.000 0.957 62 F CB 1.244 40.322 39.000 0.130 0.000 1.309 62 F HN 0.422 nan 8.300 nan 0.000 0.446 63 S N 0.589 116.345 115.700 0.094 0.000 2.587 63 S HA 0.996 5.466 4.470 0.000 0.000 0.269 63 S C -0.635 174.002 174.600 0.061 0.000 1.154 63 S CA -0.242 57.956 58.200 -0.003 0.000 0.824 63 S CB 1.252 64.425 63.200 -0.046 0.000 1.118 63 S HN 2.640 nan 8.310 nan 0.000 0.462 64 G N 0.700 109.530 108.800 0.050 0.000 2.302 64 G HA2 0.431 4.391 3.960 0.000 0.000 0.264 64 G HA3 0.431 4.391 3.960 0.000 0.000 0.264 64 G C -0.954 173.992 174.900 0.077 0.000 1.335 64 G CA -0.143 44.980 45.100 0.039 0.000 0.982 64 G HN 2.040 nan 8.290 nan 0.000 0.473 65 S N -1.110 114.636 115.700 0.078 0.000 2.482 65 S HA 0.710 5.180 4.470 0.000 0.000 0.303 65 S C -1.274 173.454 174.600 0.214 0.000 1.091 65 S CA -0.628 57.641 58.200 0.115 0.000 1.057 65 S CB 2.191 65.424 63.200 0.055 0.000 1.031 65 S HN 1.750 nan 8.310 nan 0.000 0.485 66 Y N 2.594 122.949 120.300 0.091 0.000 2.349 66 Y HA 0.465 5.015 4.550 0.000 0.000 0.324 66 Y C -1.290 174.677 175.900 0.111 0.000 1.005 66 Y CA -1.315 56.868 58.100 0.138 0.000 1.240 66 Y CB 1.127 39.695 38.460 0.179 0.000 1.117 66 Y HN 0.828 nan 8.280 nan 0.000 0.463 67 N N 8.940 127.502 118.700 -0.229 0.000 2.851 67 N HA 0.233 4.973 4.740 0.000 0.000 0.248 67 N C -3.147 172.130 175.510 -0.389 0.000 1.221 67 N CA -1.189 51.688 53.050 -0.288 0.000 0.847 67 N CB 1.693 40.086 38.487 -0.157 0.000 1.150 67 N HN 0.427 nan 8.380 nan 0.000 0.507 68 P HA 0.154 nan 4.420 nan 0.000 0.278 68 P C -0.444 176.759 177.300 -0.162 0.000 1.238 68 P CA -0.350 62.592 63.100 -0.264 0.000 0.794 68 P CB 1.124 32.718 31.700 -0.176 0.000 0.955 69 N N 1.284 119.903 118.700 -0.136 0.000 2.918 69 N HA 0.438 5.178 4.740 0.000 0.000 0.270 69 N C 0.136 175.658 175.510 0.021 0.000 1.536 69 N CA 0.040 53.039 53.050 -0.085 0.000 0.877 69 N CB -0.104 38.285 38.487 -0.162 0.000 1.190 69 N HN 0.790 nan 8.380 nan 0.000 0.492 70 G N 1.390 110.246 108.800 0.093 0.000 2.295 70 G HA2 -0.164 3.797 3.960 0.000 0.000 0.195 70 G HA3 -0.164 3.797 3.960 0.000 0.000 0.195 70 G C -1.092 173.946 174.900 0.230 0.000 1.269 70 G CA -0.986 44.206 45.100 0.155 0.000 1.170 70 G HN 0.527 nan 8.290 nan 0.000 0.511 71 N N 0.638 119.487 118.700 0.248 0.000 2.405 71 N HA 0.470 5.211 4.740 0.000 0.000 0.260 71 N C -0.329 175.304 175.510 0.204 0.000 1.152 71 N CA 0.828 54.032 53.050 0.256 0.000 0.948 71 N CB 0.395 39.030 38.487 0.248 0.000 1.111 71 N HN 0.823 nan 8.380 nan 0.000 0.485 72 S N 2.862 118.673 115.700 0.185 0.000 2.565 72 S HA 0.452 4.923 4.470 0.000 0.000 0.274 72 S C -2.095 172.682 174.600 0.295 0.000 1.144 72 S CA -0.622 57.648 58.200 0.116 0.000 0.849 72 S CB 0.503 63.994 63.200 0.484 0.000 1.103 72 S HN 0.452 nan 8.310 nan 0.000 0.455 73 Y N 1.298 121.789 120.300 0.318 0.000 2.545 73 Y HA 0.798 5.349 4.550 0.000 0.000 0.348 73 Y C -0.701 175.255 175.900 0.093 0.000 1.002 73 Y CA -1.323 56.940 58.100 0.272 0.000 1.039 73 Y CB 1.358 39.938 38.460 0.200 0.000 1.271 73 Y HN 0.583 nan 8.280 nan 0.000 0.467 74 L N 2.844 124.119 121.223 0.086 0.000 2.372 74 L HA 0.881 5.221 4.340 0.000 0.000 0.274 74 L C -0.657 176.200 176.870 -0.022 0.000 0.988 74 L CA -0.260 54.455 54.840 -0.209 0.000 0.833 74 L CB 1.020 42.629 42.059 -0.751 0.000 1.236 74 L HN 0.790 nan 8.230 nan 0.000 0.410 75 S N 2.716 118.434 115.700 0.030 0.000 2.611 75 S HA 0.653 5.123 4.470 0.000 0.000 0.268 75 S C -1.112 173.529 174.600 0.068 0.000 1.156 75 S CA -0.943 57.303 58.200 0.077 0.000 0.817 75 S CB 1.164 64.519 63.200 0.258 0.000 1.122 75 S HN 0.331 nan 8.310 nan 0.000 0.466 76 V N 2.583 122.549 119.914 0.086 0.000 2.455 76 V HA 0.439 4.559 4.120 0.000 0.000 0.273 76 V C -0.870 175.321 176.094 0.162 0.000 1.045 76 V CA -0.066 62.315 62.300 0.134 0.000 0.976 76 V CB -0.045 31.858 31.823 0.133 0.000 0.993 76 V HN 0.801 nan 8.190 nan 0.000 0.475 77 Y N 4.219 124.466 120.300 -0.088 0.000 2.425 77 Y HA 0.842 5.392 4.550 0.000 0.000 0.344 77 Y C 0.156 175.755 175.900 -0.502 0.000 0.969 77 Y CA -0.207 57.637 58.100 -0.427 0.000 1.052 77 Y CB 2.104 40.325 38.460 -0.398 0.000 1.215 77 Y HN 0.744 nan 8.280 nan 0.000 0.451 78 G N 2.533 110.241 108.800 -1.820 0.000 2.554 78 G HA2 0.431 4.391 3.960 0.000 0.000 0.306 78 G HA3 0.431 4.391 3.960 0.000 0.000 0.306 78 G C -2.490 171.363 174.900 -1.746 0.000 1.320 78 G CA -0.917 43.223 45.100 -1.600 0.000 0.800 78 G HN 0.591 nan 8.290 nan 0.000 0.481 79 W N -0.626 120.051 121.300 -1.037 0.000 2.962 79 W HA 0.762 5.422 4.660 0.001 0.000 0.341 79 W C 0.169 176.519 176.519 -0.282 0.000 1.155 79 W CA -0.597 56.363 57.345 -0.642 0.000 1.165 79 W CB 2.531 31.541 29.460 -0.751 0.000 1.435 79 W HN 0.712 nan 8.180 nan 0.000 0.546 80 S N 1.129 116.883 115.700 0.090 0.000 2.569 80 S HA 0.786 5.257 4.470 0.000 0.000 0.280 80 S C -1.089 173.519 174.600 0.013 0.000 1.111 80 S CA -0.835 57.373 58.200 0.014 0.000 0.887 80 S CB 1.181 64.362 63.200 -0.031 0.000 1.095 80 S HN 0.501 nan 8.310 nan 0.000 0.476 81 R N 1.967 122.449 120.500 -0.030 0.000 2.740 81 R HA 0.494 4.835 4.340 0.000 0.000 0.282 81 R C -0.763 175.520 176.300 -0.029 0.000 0.969 81 R CA -0.889 55.190 56.100 -0.036 0.000 0.918 81 R CB 0.961 31.222 30.300 -0.064 0.000 1.175 81 R HN 0.832 nan 8.270 nan 0.000 0.464 82 N N 1.501 120.192 118.700 -0.016 0.000 2.642 82 N HA -0.112 4.628 4.740 0.000 0.000 0.269 82 N C -2.477 173.026 175.510 -0.012 0.000 1.073 82 N CA 0.562 53.605 53.050 -0.011 0.000 0.748 82 N CB -1.011 37.464 38.487 -0.021 0.000 0.894 82 N HN 0.501 nan 8.380 nan 0.000 0.548 83 P HA 0.172 nan 4.420 nan 0.000 0.276 83 P C 0.100 177.428 177.300 0.047 0.000 1.244 83 P CA -0.773 62.349 63.100 0.038 0.000 0.801 83 P CB 0.969 32.710 31.700 0.068 0.000 1.006 84 L N 3.304 124.572 121.223 0.075 0.000 2.325 84 L HA 0.289 4.629 4.340 0.000 0.000 0.284 84 L C -0.531 176.434 176.870 0.158 0.000 1.089 84 L CA 0.294 55.188 54.840 0.090 0.000 0.836 84 L CB -0.776 41.328 42.059 0.074 0.000 1.184 84 L HN 0.182 nan 8.230 nan 0.000 0.444 85 I N 4.615 125.253 120.570 0.113 0.000 2.619 85 I HA 0.367 4.537 4.170 0.000 0.000 0.292 85 I C -0.436 175.544 176.117 -0.228 0.000 1.100 85 I CA -0.509 60.841 61.300 0.082 0.000 1.043 85 I CB 2.033 40.086 38.000 0.087 0.000 1.239 85 I HN 0.588 nan 8.210 nan 0.000 0.420 86 E N 6.072 125.987 120.200 -0.476 0.000 2.158 86 E HA 0.527 4.877 4.350 0.000 0.000 0.271 86 E C -1.828 174.417 176.600 -0.592 0.000 0.911 86 E CA -0.436 55.231 56.400 -1.221 0.000 0.767 86 E CB 1.670 30.539 29.700 -1.384 0.000 1.120 86 E HN 0.476 nan 8.360 nan 0.000 0.405 87 Y N 2.007 121.875 120.300 -0.719 0.000 2.576 87 Y HA 0.656 5.207 4.550 0.000 0.000 0.346 87 Y C -1.871 173.802 175.900 -0.378 0.000 1.018 87 Y CA -1.181 56.677 58.100 -0.404 0.000 1.050 87 Y CB 1.061 39.448 38.460 -0.122 0.000 1.280 87 Y HN 0.321 nan 8.280 nan 0.000 0.474 88 Y N 2.013 122.268 120.300 -0.075 0.000 2.457 88 Y HA 0.615 5.165 4.550 0.000 0.000 0.343 88 Y C -0.898 175.171 175.900 0.282 0.000 0.994 88 Y CA -1.428 56.673 58.100 0.001 0.000 1.031 88 Y CB 2.326 40.552 38.460 -0.390 0.000 1.246 88 Y HN 0.623 nan 8.280 nan 0.000 0.449 89 I N 4.123 124.933 120.570 0.400 0.000 2.555 89 I HA 0.267 4.437 4.170 0.000 0.000 0.275 89 I C -0.926 175.365 176.117 0.290 0.000 1.082 89 I CA -0.706 60.739 61.300 0.242 0.000 1.167 89 I CB 0.789 38.719 38.000 -0.117 0.000 1.312 89 I HN 0.281 nan 8.210 nan 0.000 0.493 90 V N 5.929 126.078 119.914 0.392 0.000 2.479 90 V HA 0.087 4.207 4.120 0.000 0.000 0.281 90 V C 1.161 177.447 176.094 0.320 0.000 1.031 90 V CA 0.056 62.555 62.300 0.331 0.000 1.038 90 V CB 0.760 32.765 31.823 0.302 0.000 0.981 90 V HN 0.635 nan 8.190 nan 0.000 0.478 91 E N 3.414 123.741 120.200 0.212 0.000 2.307 91 E HA 0.159 4.510 4.350 0.000 0.000 0.195 91 E C 0.468 177.131 176.600 0.105 0.000 0.975 91 E CA 0.333 56.855 56.400 0.203 0.000 0.878 91 E CB 0.579 30.398 29.700 0.198 0.000 0.845 91 E HN 0.809 nan 8.360 nan 0.000 0.488 92 N N -0.861 117.854 118.700 0.026 0.000 2.745 92 N HA 0.344 5.084 4.740 0.000 0.000 0.256 92 N C -1.774 173.794 175.510 0.097 0.000 1.268 92 N CA -0.563 52.412 53.050 -0.126 0.000 0.887 92 N CB 1.554 40.109 38.487 0.114 0.000 1.575 92 N HN -0.115 nan 8.380 nan 0.000 0.496 93 F N -0.809 119.145 119.950 0.006 0.000 2.713 93 F HA 0.732 5.260 4.527 0.001 0.000 0.311 93 F C 0.420 176.372 175.800 0.254 0.000 1.141 93 F CA -0.658 57.494 58.000 0.254 0.000 0.939 93 F CB 0.467 39.588 39.000 0.202 0.000 1.325 93 F HN 0.433 nan 8.300 nan 0.000 0.453 94 G N 0.251 109.408 108.800 0.595 0.000 3.197 94 G HA2 0.278 4.238 3.960 0.000 0.000 0.167 94 G HA3 0.278 4.238 3.960 0.000 0.000 0.167 94 G C 0.848 176.012 174.900 0.439 0.000 1.914 94 G CA 0.475 45.806 45.100 0.386 0.000 0.956 94 G HN 1.075 nan 8.290 nan 0.000 0.480 95 T N -3.331 111.440 114.554 0.361 0.000 3.088 95 T HA 0.122 4.473 4.350 0.000 0.000 0.259 95 T C 0.226 175.158 174.700 0.385 0.000 1.122 95 T CA 0.585 62.879 62.100 0.323 0.000 1.095 95 T CB -0.158 68.849 68.868 0.232 0.000 0.930 95 T HN 0.244 nan 8.240 nan 0.000 0.508 96 Y N 1.944 122.391 120.300 0.244 0.000 2.361 96 Y HA 0.526 5.077 4.550 0.001 0.000 0.337 96 Y C -0.779 174.997 175.900 -0.206 0.000 0.965 96 Y CA -2.219 55.926 58.100 0.074 0.000 1.091 96 Y CB 1.272 39.775 38.460 0.071 0.000 1.182 96 Y HN -0.065 nan 8.280 nan 0.000 0.450 97 N N 8.185 126.279 118.700 -1.010 0.000 2.420 97 N HA 0.152 4.893 4.740 0.000 0.000 0.262 97 N C -1.897 172.680 175.510 -1.554 0.000 1.144 97 N CA -1.877 50.275 53.050 -1.498 0.000 0.952 97 N CB 1.541 39.475 38.487 -0.921 0.000 1.081 97 N HN 0.489 nan 8.380 nan 0.000 0.480 98 P HA -0.119 nan 4.420 nan 0.000 0.223 98 P C 0.714 177.098 177.300 -1.528 0.000 1.144 98 P CA 0.970 63.293 63.100 -1.295 0.000 0.783 98 P CB 0.165 30.837 31.700 -1.713 0.000 0.771 99 S N -2.264 112.564 115.700 -1.454 0.000 2.631 99 S HA 0.045 4.516 4.470 0.000 0.000 0.217 99 S C 0.739 174.703 174.600 -1.061 0.000 0.958 99 S CA -0.263 57.021 58.200 -1.526 0.000 0.920 99 S CB -1.390 60.656 63.200 -1.924 0.000 0.776 99 S HN -0.022 nan 8.310 nan 0.000 0.517 100 T N 2.780 116.810 114.554 -0.873 0.000 2.793 100 T HA 0.451 4.801 4.350 0.000 0.000 0.289 100 T C 1.369 175.862 174.700 -0.345 0.000 0.956 100 T CA 0.874 62.655 62.100 -0.532 0.000 1.177 100 T CB 0.146 68.733 68.868 -0.468 0.000 0.897 100 T HN 0.904 nan 8.240 nan 0.000 0.533 101 G N 2.315 110.959 108.800 -0.259 0.000 2.195 101 G HA2 -0.089 3.871 3.960 0.000 0.000 0.246 101 G HA3 -0.089 3.871 3.960 0.000 0.000 0.246 101 G C 0.307 175.101 174.900 -0.176 0.000 0.984 101 G CA -0.080 44.919 45.100 -0.169 0.000 0.633 101 G HN 1.108 nan 8.290 nan 0.000 0.525 102 A N -0.146 122.506 122.820 -0.281 0.000 2.272 102 A HA 0.755 5.075 4.320 0.000 0.000 0.275 102 A C 0.552 178.126 177.584 -0.017 0.000 1.096 102 A CA 0.850 52.764 52.037 -0.204 0.000 0.822 102 A CB 0.537 19.290 19.000 -0.413 0.000 1.088 102 A HN 0.732 nan 8.150 nan 0.000 0.495 103 T N 1.732 116.306 114.554 0.034 0.000 2.733 103 T HA 0.298 4.648 4.350 0.000 0.000 0.294 103 T C 0.107 174.847 174.700 0.067 0.000 0.956 103 T CA -0.286 61.840 62.100 0.044 0.000 0.987 103 T CB 0.347 69.199 68.868 -0.026 0.000 0.920 103 T HN 0.601 nan 8.240 nan 0.000 0.470 104 K N 3.775 124.197 120.400 0.036 0.000 2.416 104 K HA 0.212 4.532 4.320 0.000 0.000 0.283 104 K C 0.480 176.971 176.600 -0.182 0.000 1.037 104 K CA -0.192 55.931 56.287 -0.273 0.000 0.995 104 K CB 0.277 32.605 32.500 -0.286 0.000 0.938 104 K HN 0.569 nan 8.250 nan 0.000 0.475 105 L N 2.766 123.868 121.223 -0.201 0.000 2.537 105 L HA 0.327 4.667 4.340 0.000 0.000 0.224 105 L C 1.108 177.943 176.870 -0.058 0.000 1.065 105 L CA 0.213 54.999 54.840 -0.090 0.000 0.860 105 L CB 0.506 42.540 42.059 -0.042 0.000 1.086 105 L HN 0.965 nan 8.230 nan 0.000 0.482 106 G N -0.285 108.462 108.800 -0.087 0.000 2.356 106 G HA2 0.309 4.270 3.960 0.000 0.000 0.281 106 G HA3 0.309 4.270 3.960 0.000 0.000 0.281 106 G C -1.777 173.109 174.900 -0.023 0.000 1.246 106 G CA -0.592 44.487 45.100 -0.034 0.000 0.889 106 G HN 0.001 nan 8.290 nan 0.000 0.486 107 E N -1.787 118.431 120.200 0.031 0.000 2.408 107 E HA 0.645 4.995 4.350 0.000 0.000 0.275 107 E C -1.643 175.007 176.600 0.083 0.000 0.935 107 E CA -0.924 55.518 56.400 0.070 0.000 0.775 107 E CB 3.363 33.095 29.700 0.053 0.000 1.277 107 E HN 0.712 nan 8.360 nan 0.000 0.455 108 V N 0.958 120.942 119.914 0.118 0.000 2.851 108 V HA 0.438 4.559 4.120 0.000 0.000 0.307 108 V C -1.436 174.712 176.094 0.091 0.000 1.129 108 V CA -0.259 62.068 62.300 0.044 0.000 0.932 108 V CB 2.386 34.171 31.823 -0.064 0.000 1.024 108 V HN 0.744 nan 8.190 nan 0.000 0.426 109 T N 4.683 119.255 114.554 0.030 0.000 2.767 109 T HA 0.677 5.027 4.350 0.000 0.000 0.284 109 T C -0.543 174.161 174.700 0.005 0.000 0.973 109 T CA -0.145 62.000 62.100 0.075 0.000 0.996 109 T CB 1.167 70.061 68.868 0.042 0.000 0.927 109 T HN 0.862 nan 8.240 nan 0.000 0.456 110 S N 2.574 118.339 115.700 0.109 0.000 2.543 110 S HA 0.336 4.806 4.470 0.000 0.000 0.273 110 S C -1.249 173.473 174.600 0.202 0.000 1.152 110 S CA -0.729 57.477 58.200 0.011 0.000 0.910 110 S CB 0.752 63.747 63.200 -0.341 0.000 1.105 110 S HN 0.817 nan 8.310 nan 0.000 0.465 111 D N 2.960 123.428 120.400 0.113 0.000 2.686 111 D HA -0.174 4.466 4.640 0.000 0.000 0.235 111 D C 0.887 177.279 176.300 0.153 0.000 1.160 111 D CA 1.733 55.817 54.000 0.140 0.000 0.645 111 D CB -1.500 39.411 40.800 0.186 0.000 1.039 111 D HN 1.589 nan 8.370 nan 0.000 0.423 112 G N -1.009 107.857 108.800 0.110 0.000 2.136 112 G HA2 -0.199 3.761 3.960 0.000 0.000 0.242 112 G HA3 -0.199 3.761 3.960 0.000 0.000 0.242 112 G C 0.134 175.081 174.900 0.078 0.000 0.989 112 G CA 0.798 45.947 45.100 0.082 0.000 0.682 112 G HN 1.097 nan 8.290 nan 0.000 0.522 113 S N -2.075 113.694 115.700 0.114 0.000 2.565 113 S HA 0.594 5.064 4.470 0.000 0.000 0.274 113 S C -0.354 174.317 174.600 0.119 0.000 1.144 113 S CA 0.108 58.341 58.200 0.054 0.000 0.849 113 S CB 1.783 64.948 63.200 -0.058 0.000 1.103 113 S HN 1.082 nan 8.310 nan 0.000 0.455 114 V N 3.702 123.656 119.914 0.067 0.000 2.607 114 V HA 0.485 4.605 4.120 0.000 0.000 0.289 114 V C -1.077 175.097 176.094 0.133 0.000 1.053 114 V CA -0.052 62.331 62.300 0.140 0.000 0.996 114 V CB 0.741 32.615 31.823 0.086 0.000 0.995 114 V HN 0.810 nan 8.190 nan 0.000 0.476 115 Y N 1.286 121.674 120.300 0.147 0.000 2.446 115 Y HA 0.442 4.992 4.550 -0.000 0.000 0.345 115 Y C 0.163 176.176 175.900 0.188 0.000 0.984 115 Y CA -1.095 57.140 58.100 0.226 0.000 1.058 115 Y CB 1.528 40.189 38.460 0.335 0.000 1.220 115 Y HN 0.561 nan 8.280 nan 0.000 0.455 116 D N 3.673 124.283 120.400 0.351 0.000 2.198 116 D HA 0.369 5.009 4.640 0.000 0.000 0.245 116 D C -0.403 175.971 176.300 0.123 0.000 1.079 116 D CA -0.035 54.053 54.000 0.146 0.000 0.854 116 D CB 1.780 42.660 40.800 0.132 0.000 1.148 116 D HN 0.405 nan 8.370 nan 0.000 0.456 117 I N 2.619 123.143 120.570 -0.077 0.000 2.353 117 I HA 0.254 4.424 4.170 0.000 0.000 0.293 117 I C -0.535 175.373 176.117 -0.349 0.000 0.992 117 I CA -0.491 60.842 61.300 0.055 0.000 1.268 117 I CB 0.568 38.711 38.000 0.238 0.000 1.387 117 I HN 0.234 nan 8.210 nan 0.000 0.478 118 Y N 4.351 124.707 120.300 0.093 0.000 2.638 118 Y HA 0.718 5.268 4.550 0.000 0.000 0.339 118 Y C -0.254 175.539 175.900 -0.179 0.000 1.084 118 Y CA -1.080 56.990 58.100 -0.050 0.000 1.068 118 Y CB 1.745 40.133 38.460 -0.120 0.000 1.294 118 Y HN 0.411 nan 8.280 nan 0.000 0.480 119 R N 0.352 120.803 120.500 -0.082 0.000 2.626 119 R HA 0.751 5.091 4.340 0.000 0.000 0.274 119 R C -1.883 174.350 176.300 -0.111 0.000 1.031 119 R CA -0.529 55.359 56.100 -0.355 0.000 0.898 119 R CB 1.999 31.819 30.300 -0.800 0.000 1.222 119 R HN 0.902 nan 8.270 nan 0.000 0.455 120 T N -0.121 114.434 114.554 0.002 0.000 2.868 120 T HA 0.308 4.658 4.350 0.000 0.000 0.306 120 T C -1.110 173.697 174.700 0.179 0.000 1.224 120 T CA -0.892 61.258 62.100 0.083 0.000 1.012 120 T CB 1.962 70.888 68.868 0.096 0.000 1.221 120 T HN 0.555 nan 8.240 nan 0.000 0.499 121 Q N 0.720 120.588 119.800 0.114 0.000 2.316 121 Q HA 0.492 4.832 4.340 0.000 0.000 0.264 121 Q C -0.913 174.964 176.000 -0.205 0.000 0.987 121 Q CA -0.970 54.802 55.803 -0.051 0.000 0.852 121 Q CB 0.985 29.652 28.738 -0.118 0.000 1.287 121 Q HN 0.439 nan 8.270 nan 0.000 0.448 122 R N 2.802 123.028 120.500 -0.457 0.000 2.265 122 R HA 0.371 4.712 4.340 0.000 0.000 0.328 122 R C -1.104 174.913 176.300 -0.473 0.000 0.969 122 R CA -0.518 55.271 56.100 -0.520 0.000 0.832 122 R CB 1.274 31.011 30.300 -0.939 0.000 1.139 122 R HN 0.413 nan 8.270 nan 0.000 0.457 123 V N 4.184 123.952 119.914 -0.243 0.000 2.407 123 V HA 0.096 4.216 4.120 0.000 0.000 0.278 123 V C 0.521 176.564 176.094 -0.085 0.000 1.037 123 V CA -0.776 61.430 62.300 -0.157 0.000 0.900 123 V CB 0.999 32.761 31.823 -0.103 0.000 0.983 123 V HN 0.762 nan 8.190 nan 0.000 0.459 124 N N 3.405 122.081 118.700 -0.041 0.000 2.705 124 N HA -0.162 4.578 4.740 0.000 0.000 0.255 124 N C -0.065 175.472 175.510 0.046 0.000 1.008 124 N CA 0.809 53.869 53.050 0.016 0.000 0.742 124 N CB -0.509 37.983 38.487 0.009 0.000 0.906 124 N HN 0.694 nan 8.380 nan 0.000 0.541 125 Q N -0.266 119.586 119.800 0.087 0.000 2.248 125 Q HA 0.535 4.875 4.340 0.000 0.000 0.263 125 Q C -2.136 174.022 176.000 0.263 0.000 1.007 125 Q CA -1.558 54.339 55.803 0.155 0.000 0.877 125 Q CB 1.090 29.903 28.738 0.126 0.000 1.315 125 Q HN 0.146 nan 8.270 nan 0.000 0.454 126 P HA 0.062 nan 4.420 nan 0.000 0.271 126 P C -0.610 176.761 177.300 0.117 0.000 1.218 126 P CA 0.168 63.329 63.100 0.103 0.000 0.780 126 P CB 0.988 32.705 31.700 0.029 0.000 0.901 127 S N 1.151 116.779 115.700 -0.119 0.000 2.752 127 S HA 0.345 4.815 4.470 0.000 0.000 0.284 127 S C 1.217 175.388 174.600 -0.716 0.000 1.189 127 S CA -0.744 57.141 58.200 -0.524 0.000 0.835 127 S CB 0.207 63.055 63.200 -0.587 0.000 1.192 127 S HN 0.411 nan 8.310 nan 0.000 0.506 128 I N -0.592 119.237 120.570 -1.235 0.000 2.916 128 I HA 0.142 4.312 4.170 0.000 0.000 0.267 128 I C 1.428 177.258 176.117 -0.478 0.000 1.263 128 I CA 1.154 61.942 61.300 -0.853 0.000 1.471 128 I CB -0.746 36.629 38.000 -1.042 0.000 1.089 128 I HN 0.663 nan 8.210 nan 0.000 0.468 129 I N -1.557 118.769 120.570 -0.406 0.000 4.081 129 I HA 0.724 4.894 4.170 0.000 0.000 0.333 129 I C 0.741 176.762 176.117 -0.160 0.000 1.413 129 I CA -0.099 61.061 61.300 -0.234 0.000 1.110 129 I CB 0.126 38.015 38.000 -0.184 0.000 1.082 129 I HN 0.253 nan 8.210 nan 0.000 0.402 130 G N 1.305 110.002 108.800 -0.173 0.000 2.526 130 G HA2 -0.169 3.791 3.960 0.000 0.000 0.250 130 G HA3 -0.169 3.791 3.960 0.000 0.000 0.250 130 G C -0.327 174.548 174.900 -0.041 0.000 1.289 130 G CA -0.420 44.624 45.100 -0.094 0.000 0.947 130 G HN 0.190 nan 8.290 nan 0.000 0.517 131 T N 1.311 115.866 114.554 0.001 0.000 2.792 131 T HA 0.563 4.914 4.350 0.000 0.000 0.286 131 T C 0.706 175.447 174.700 0.069 0.000 0.970 131 T CA 1.576 63.706 62.100 0.049 0.000 1.187 131 T CB 0.272 69.163 68.868 0.037 0.000 0.915 131 T HN 1.999 nan 8.240 nan 0.000 0.529 132 A N 3.353 126.263 122.820 0.151 0.000 2.588 132 A HA 0.773 5.093 4.320 0.000 0.000 0.290 132 A C -0.370 177.370 177.584 0.260 0.000 1.136 132 A CA -0.968 51.177 52.037 0.180 0.000 0.681 132 A CB 1.450 20.550 19.000 0.166 0.000 1.282 132 A HN 0.549 nan 8.150 nan 0.000 0.421 133 T N 1.589 116.248 114.554 0.176 0.000 2.770 133 T HA 0.694 5.044 4.350 0.000 0.000 0.283 133 T C -0.915 173.842 174.700 0.095 0.000 0.988 133 T CA 0.077 62.186 62.100 0.015 0.000 0.957 133 T CB -0.042 68.785 68.868 -0.069 0.000 0.930 133 T HN 0.966 nan 8.240 nan 0.000 0.443 134 F N 0.368 120.261 119.950 -0.095 0.000 2.711 134 F HA 0.755 5.282 4.527 0.000 0.000 0.313 134 F C -1.730 173.972 175.800 -0.163 0.000 1.141 134 F CA -1.848 56.089 58.000 -0.105 0.000 0.941 134 F CB 0.761 39.796 39.000 0.059 0.000 1.349 134 F HN 0.283 nan 8.300 nan 0.000 0.464 135 Y N 0.873 121.305 120.300 0.220 0.000 2.354 135 Y HA 0.536 5.087 4.550 0.001 0.000 0.322 135 Y C -0.174 175.827 175.900 0.168 0.000 1.253 135 Y CA -0.736 57.421 58.100 0.095 0.000 1.272 135 Y CB 1.395 39.929 38.460 0.123 0.000 1.255 135 Y HN 0.661 nan 8.280 nan 0.000 0.500 136 Q N 1.680 121.619 119.800 0.233 0.000 2.309 136 Q HA 0.349 4.690 4.340 0.000 0.000 0.270 136 Q C -1.988 173.946 176.000 -0.111 0.000 1.023 136 Q CA -0.618 55.229 55.803 0.072 0.000 0.758 136 Q CB 0.994 29.804 28.738 0.121 0.000 1.247 136 Q HN 0.696 nan 8.270 nan 0.000 0.455 137 Y N 2.054 122.165 120.300 -0.316 0.000 2.361 137 Y HA 0.455 5.005 4.550 0.000 0.000 0.332 137 Y C -0.915 174.674 175.900 -0.518 0.000 1.101 137 Y CA -0.001 57.796 58.100 -0.505 0.000 1.137 137 Y CB 1.086 38.933 38.460 -1.021 0.000 1.207 137 Y HN 0.558 nan 8.280 nan 0.000 0.463 138 W N 0.763 121.995 121.300 -0.113 0.000 2.915 138 W HA 0.652 5.312 4.660 -0.000 0.000 0.337 138 W C -0.859 175.894 176.519 0.390 0.000 1.102 138 W CA -0.707 56.730 57.345 0.154 0.000 1.224 138 W CB 2.051 31.558 29.460 0.077 0.000 1.416 138 W HN 0.167 nan 8.180 nan 0.000 0.503 139 S N 1.669 117.836 115.700 0.778 0.000 2.789 139 S HA 0.541 5.011 4.470 0.000 0.000 0.286 139 S C -1.258 173.778 174.600 0.725 0.000 1.153 139 S CA -0.594 58.068 58.200 0.769 0.000 1.084 139 S CB 0.820 64.397 63.200 0.629 0.000 1.036 139 S HN 0.202 nan 8.310 nan 0.000 0.484 140 V N 4.665 124.988 119.914 0.682 0.000 2.347 140 V HA 0.451 4.571 4.120 0.000 0.000 0.280 140 V C 0.529 176.848 176.094 0.374 0.000 1.021 140 V CA -0.847 61.757 62.300 0.506 0.000 0.847 140 V CB 1.134 33.162 31.823 0.342 0.000 0.990 140 V HN 0.723 nan 8.190 nan 0.000 0.444 141 R N 3.610 124.197 120.500 0.146 0.000 2.442 141 R HA 0.219 4.559 4.340 0.000 0.000 0.291 141 R C 1.234 177.539 176.300 0.007 0.000 1.069 141 R CA -0.098 55.765 56.100 -0.395 0.000 1.022 141 R CB 0.522 30.567 30.300 -0.426 0.000 0.976 141 R HN 0.649 nan 8.270 nan 0.000 0.443 142 R N 1.936 122.387 120.500 -0.082 0.000 2.073 142 R HA -0.009 4.331 4.340 0.000 0.000 0.229 142 R C 0.012 176.255 176.300 -0.094 0.000 1.120 142 R CA 0.870 56.965 56.100 -0.009 0.000 0.967 142 R CB 0.036 30.326 30.300 -0.017 0.000 0.862 142 R HN 0.555 nan 8.270 nan 0.000 0.436 143 N N 1.711 120.362 118.700 -0.082 0.000 2.558 143 N HA 0.077 4.818 4.740 0.000 0.000 0.233 143 N C -1.005 174.523 175.510 0.031 0.000 1.038 143 N CA 0.022 53.022 53.050 -0.082 0.000 0.934 143 N CB 0.524 38.985 38.487 -0.043 0.000 1.175 143 N HN 0.276 nan 8.380 nan 0.000 0.512 144 H N 1.701 120.736 119.070 -0.058 0.000 2.897 144 H HA 0.148 4.704 4.556 0.000 0.000 0.347 144 H C 0.729 176.082 175.328 0.041 0.000 1.068 144 H CA -0.111 55.920 56.048 -0.029 0.000 1.426 144 H CB 0.897 30.598 29.762 -0.102 0.000 1.410 144 H HN 0.487 nan 8.280 nan 0.000 0.597 145 R N 0.334 120.978 120.500 0.239 0.000 2.710 145 R HA 0.376 4.716 4.340 0.000 0.000 0.270 145 R C -1.066 175.407 176.300 0.288 0.000 1.021 145 R CA -0.920 55.307 56.100 0.212 0.000 0.889 145 R CB 1.183 31.584 30.300 0.168 0.000 1.243 145 R HN 0.420 nan 8.270 nan 0.000 0.464 146 S N -0.009 115.848 115.700 0.262 0.000 2.629 146 S HA 0.183 4.654 4.470 0.000 0.000 0.236 146 S C -0.292 174.467 174.600 0.266 0.000 1.010 146 S CA -0.200 58.204 58.200 0.340 0.000 0.981 146 S CB 0.619 64.004 63.200 0.307 0.000 0.919 146 S HN 0.574 nan 8.310 nan 0.000 0.514 147 S N 0.124 115.824 115.700 0.000 0.000 2.543 147 S HA 0.747 5.217 4.470 0.000 0.000 0.271 147 S C -0.383 173.857 174.600 -0.601 0.000 1.148 147 S CA 0.121 58.075 58.200 -0.410 0.000 0.914 147 S CB 1.250 64.355 63.200 -0.158 0.000 1.096 147 S HN 0.596 nan 8.310 nan 0.000 0.471 148 G N 1.706 109.897 108.800 -1.017 0.000 2.344 148 G HA2 0.446 4.407 3.960 0.000 0.000 0.282 148 G HA3 0.446 4.407 3.960 0.000 0.000 0.282 148 G C -1.391 173.268 174.900 -0.402 0.000 1.281 148 G CA 0.103 44.886 45.100 -0.528 0.000 0.877 148 G HN 1.158 nan 8.290 nan 0.000 0.494 149 S N -1.277 114.398 115.700 -0.041 0.000 2.557 149 S HA 0.683 5.153 4.470 0.000 0.000 0.291 149 S C -0.971 173.759 174.600 0.217 0.000 1.116 149 S CA -0.484 57.783 58.200 0.112 0.000 0.992 149 S CB 1.627 64.863 63.200 0.060 0.000 1.028 149 S HN 1.168 nan 8.310 nan 0.000 0.484 150 V N 5.311 125.382 119.914 0.262 0.000 2.409 150 V HA 0.455 4.575 4.120 0.000 0.000 0.291 150 V C -0.140 175.994 176.094 0.066 0.000 1.020 150 V CA -0.980 61.440 62.300 0.200 0.000 0.848 150 V CB 1.499 33.451 31.823 0.214 0.000 0.990 150 V HN 0.867 nan 8.190 nan 0.000 0.430 151 N N 3.407 122.109 118.700 0.003 0.000 2.645 151 N HA 0.073 4.813 4.740 0.000 0.000 0.233 151 N C 1.455 176.842 175.510 -0.205 0.000 1.058 151 N CA 0.351 53.346 53.050 -0.092 0.000 0.942 151 N CB 1.434 39.862 38.487 -0.098 0.000 1.210 151 N HN 0.814 nan 8.380 nan 0.000 0.512 152 T N 0.413 114.787 114.554 -0.300 0.000 2.778 152 T HA -0.195 4.156 4.350 0.000 0.000 0.269 152 T C 1.755 175.876 174.700 -0.965 0.000 1.050 152 T CA 1.260 62.931 62.100 -0.716 0.000 1.137 152 T CB -0.238 68.174 68.868 -0.759 0.000 0.860 152 T HN 0.342 nan 8.240 nan 0.000 0.468 153 A N 2.652 125.178 122.820 -0.491 0.000 1.940 153 A HA -0.152 4.168 4.320 0.000 0.000 0.219 153 A C 2.400 179.760 177.584 -0.373 0.000 1.176 153 A CA 1.715 53.558 52.037 -0.324 0.000 0.631 153 A CB -0.805 18.095 19.000 -0.167 0.000 0.814 153 A HN 0.543 nan 8.150 nan 0.000 0.446 154 N N -0.404 118.043 118.700 -0.420 0.000 2.166 154 N HA -0.129 4.611 4.740 0.000 0.000 0.186 154 N C 1.549 176.665 175.510 -0.658 0.000 1.019 154 N CA 1.507 54.275 53.050 -0.471 0.000 0.856 154 N CB -0.557 37.635 38.487 -0.491 0.000 0.993 154 N HN 0.670 nan 8.380 nan 0.000 0.426 155 H N -0.622 117.993 119.070 -0.758 0.000 2.343 155 H HA 0.039 4.595 4.556 0.001 0.000 0.303 155 H C 1.612 176.190 175.328 -1.249 0.000 1.068 155 H CA 0.736 56.124 56.048 -1.100 0.000 1.359 155 H CB -0.274 28.686 29.762 -1.337 0.000 1.402 155 H HN 0.159 nan 8.280 nan 0.000 0.515 156 F N 1.863 121.316 119.950 -0.828 0.000 2.171 156 F HA -0.141 4.387 4.527 0.001 0.000 0.300 156 F C 2.165 177.770 175.800 -0.324 0.000 1.090 156 F CA 0.507 58.161 58.000 -0.576 0.000 1.293 156 F CB -0.797 37.968 39.000 -0.392 0.000 1.013 156 F HN 0.125 nan 8.300 nan 0.000 0.486 157 N N 0.378 118.996 118.700 -0.136 0.000 2.142 157 N HA -0.091 4.649 4.740 0.000 0.000 0.186 157 N C 2.128 177.592 175.510 -0.076 0.000 1.023 157 N CA 1.420 54.414 53.050 -0.094 0.000 0.852 157 N CB -0.803 37.612 38.487 -0.120 0.000 0.998 157 N HN 0.236 nan 8.380 nan 0.000 0.424 158 A N 0.793 123.523 122.820 -0.150 0.000 1.902 158 A HA -0.131 4.189 4.320 0.000 0.000 0.217 158 A C 1.838 179.513 177.584 0.151 0.000 1.181 158 A CA 1.132 53.143 52.037 -0.044 0.000 0.623 158 A CB -0.910 18.026 19.000 -0.106 0.000 0.818 158 A HN 0.324 nan 8.150 nan 0.000 0.443 159 W N -0.386 120.918 121.300 0.007 0.000 2.363 159 W HA 0.022 4.683 4.660 0.002 0.000 0.296 159 W C 2.747 179.215 176.519 -0.086 0.000 1.212 159 W CA 0.544 57.871 57.345 -0.029 0.000 1.260 159 W CB -1.271 28.093 29.460 -0.160 0.000 1.131 159 W HN 0.442 nan 8.180 nan 0.000 0.530 160 A N -0.009 122.892 122.820 0.135 0.000 1.972 160 A HA -0.209 4.112 4.320 0.000 0.000 0.219 160 A C 1.893 179.503 177.584 0.044 0.000 1.169 160 A CA 1.692 53.755 52.037 0.044 0.000 0.635 160 A CB -0.638 18.367 19.000 0.009 0.000 0.810 160 A HN 0.252 nan 8.150 nan 0.000 0.446 161 Q N -0.692 119.142 119.800 0.056 0.000 2.369 161 Q HA -0.014 4.327 4.340 0.000 0.000 0.206 161 Q C 1.392 177.428 176.000 0.060 0.000 0.963 161 Q CA 0.923 56.752 55.803 0.044 0.000 0.894 161 Q CB 0.146 28.903 28.738 0.032 0.000 0.965 161 Q HN 0.569 nan 8.270 nan 0.000 0.475 162 Q N -1.706 118.154 119.800 0.100 0.000 2.247 162 Q HA 0.296 4.636 4.340 0.000 0.000 0.204 162 Q C 0.569 176.625 176.000 0.094 0.000 0.872 162 Q CA 0.612 56.479 55.803 0.106 0.000 0.951 162 Q CB 1.326 30.164 28.738 0.167 0.000 1.099 162 Q HN 0.386 nan 8.270 nan 0.000 0.501 163 G N 0.710 109.551 108.800 0.068 0.000 2.184 163 G HA2 -0.219 3.741 3.960 0.000 0.000 0.206 163 G HA3 -0.219 3.741 3.960 0.000 0.000 0.206 163 G C -0.289 174.630 174.900 0.031 0.000 0.995 163 G CA -0.023 45.107 45.100 0.050 0.000 0.651 163 G HN 0.280 nan 8.290 nan 0.000 0.511 164 L N 2.473 123.682 121.223 -0.024 0.000 2.375 164 L HA 0.805 5.145 4.340 0.000 0.000 0.271 164 L C 0.705 177.513 176.870 -0.103 0.000 1.107 164 L CA 0.827 55.556 54.840 -0.185 0.000 0.806 164 L CB 1.497 43.194 42.059 -0.603 0.000 1.146 164 L HN 0.543 nan 8.230 nan 0.000 0.447 165 T N 2.613 117.105 114.554 -0.102 0.000 3.296 165 T HA 0.388 4.738 4.350 0.000 0.000 0.333 165 T C -0.154 174.486 174.700 -0.101 0.000 1.280 165 T CA -0.578 61.476 62.100 -0.077 0.000 1.558 165 T CB -0.580 68.267 68.868 -0.035 0.000 0.929 165 T HN 0.456 nan 8.240 nan 0.000 0.596 166 L N 2.255 123.380 121.223 -0.164 0.000 2.559 166 L HA 0.393 4.733 4.340 0.000 0.000 0.282 166 L C 1.495 178.276 176.870 -0.149 0.000 1.232 166 L CA 0.319 55.037 54.840 -0.204 0.000 0.885 166 L CB 0.292 42.120 42.059 -0.386 0.000 1.131 166 L HN 0.798 nan 8.230 nan 0.000 0.498 167 G N 1.963 110.695 108.800 -0.113 0.000 2.992 167 G HA2 0.106 4.066 3.960 0.000 0.000 0.201 167 G HA3 0.106 4.066 3.960 0.000 0.000 0.201 167 G C -0.142 174.703 174.900 -0.092 0.000 2.057 167 G CA -0.135 44.915 45.100 -0.083 0.000 0.800 167 G HN 0.486 nan 8.290 nan 0.000 0.700 168 T N 3.104 117.615 114.554 -0.073 0.000 2.728 168 T HA 0.403 4.754 4.350 0.000 0.000 0.296 168 T C 0.213 174.869 174.700 -0.075 0.000 0.940 168 T CA -0.272 61.786 62.100 -0.069 0.000 1.013 168 T CB 0.787 69.621 68.868 -0.056 0.000 0.912 168 T HN 0.034 nan 8.240 nan 0.000 0.484 169 M N 3.673 123.226 119.600 -0.079 0.000 2.217 169 M HA 0.228 4.709 4.480 0.000 0.000 0.352 169 M C 0.544 176.813 176.300 -0.052 0.000 1.376 169 M CA -0.213 55.049 55.300 -0.064 0.000 1.107 169 M CB 0.126 32.691 32.600 -0.058 0.000 1.723 169 M HN 0.639 nan 8.290 nan 0.000 0.461 170 D N 2.208 122.566 120.400 -0.070 0.000 2.350 170 D HA 0.264 4.905 4.640 0.000 0.000 0.272 170 D C -0.561 175.686 176.300 -0.088 0.000 1.204 170 D CA -0.025 53.908 54.000 -0.111 0.000 1.124 170 D CB 0.386 41.072 40.800 -0.190 0.000 1.189 170 D HN 0.474 nan 8.370 nan 0.000 0.556 171 Y N -0.068 120.147 120.300 -0.140 0.000 2.357 171 Y HA 0.375 4.926 4.550 0.000 0.000 0.340 171 Y C -0.393 175.517 175.900 0.017 0.000 1.260 171 Y CA -0.637 57.375 58.100 -0.147 0.000 1.425 171 Y CB 0.247 38.537 38.460 -0.282 0.000 1.326 171 Y HN 0.195 nan 8.280 nan 0.000 0.580 172 Q N 4.103 124.144 119.800 0.402 0.000 2.309 172 Q HA 0.554 4.894 4.340 0.000 0.000 0.254 172 Q C -1.628 174.694 176.000 0.538 0.000 0.938 172 Q CA -0.555 55.478 55.803 0.383 0.000 0.789 172 Q CB 1.329 30.307 28.738 0.399 0.000 1.313 172 Q HN 0.901 nan 8.270 nan 0.000 0.438 173 I N -0.794 120.038 120.570 0.437 0.000 3.239 173 I HA 0.722 4.893 4.170 0.000 0.000 0.314 173 I C -1.067 175.225 176.117 0.292 0.000 1.126 173 I CA -1.302 60.221 61.300 0.372 0.000 0.973 173 I CB 2.180 40.348 38.000 0.281 0.000 1.252 173 I HN 0.193 nan 8.210 nan 0.000 0.463 174 V N 2.740 122.793 119.914 0.232 0.000 2.333 174 V HA 0.742 4.862 4.120 0.000 0.000 0.274 174 V C 0.387 176.590 176.094 0.181 0.000 1.028 174 V CA -0.141 62.266 62.300 0.178 0.000 0.851 174 V CB 0.701 32.632 31.823 0.179 0.000 1.000 174 V HN 0.887 nan 8.190 nan 0.000 0.456 175 A N 4.951 127.861 122.820 0.151 0.000 2.380 175 A HA 0.901 5.221 4.320 0.000 0.000 0.315 175 A C -0.900 176.776 177.584 0.154 0.000 1.101 175 A CA -0.614 51.496 52.037 0.122 0.000 0.771 175 A CB 1.964 21.004 19.000 0.067 0.000 1.287 175 A HN 0.556 nan 8.150 nan 0.000 0.436 176 V N 1.690 121.728 119.914 0.207 0.000 2.384 176 V HA 0.431 4.552 4.120 0.000 0.000 0.287 176 V C -0.017 176.042 176.094 -0.058 0.000 1.020 176 V CA -0.327 62.079 62.300 0.176 0.000 0.850 176 V CB 1.229 33.283 31.823 0.385 0.000 0.987 176 V HN 0.969 nan 8.190 nan 0.000 0.436 177 E N 3.138 123.218 120.200 -0.200 0.000 2.199 177 E HA 0.724 5.074 4.350 0.000 0.000 0.269 177 E C -0.262 175.833 176.600 -0.841 0.000 0.899 177 E CA -0.527 55.545 56.400 -0.547 0.000 0.772 177 E CB 2.066 31.623 29.700 -0.239 0.000 1.155 177 E HN 0.792 nan 8.360 nan 0.000 0.408 178 G N 2.276 110.170 108.800 -1.511 0.000 2.519 178 G HA2 0.431 4.392 3.960 0.000 0.000 0.307 178 G HA3 0.431 4.392 3.960 0.000 0.000 0.307 178 G C -2.052 172.564 174.900 -0.473 0.000 1.266 178 G CA -0.456 44.046 45.100 -0.997 0.000 0.970 178 G HN 0.453 nan 8.290 nan 0.000 0.481 179 Y N 1.496 121.643 120.300 -0.254 0.000 2.445 179 Y HA 0.411 4.962 4.550 0.000 0.000 0.332 179 Y C -0.180 175.789 175.900 0.115 0.000 1.037 179 Y CA -1.855 56.184 58.100 -0.102 0.000 1.296 179 Y CB 0.288 38.721 38.460 -0.045 0.000 1.099 179 Y HN 0.626 nan 8.280 nan 0.000 0.496 180 F N 2.303 122.073 119.950 -0.300 0.000 2.943 180 F HA -0.300 4.227 4.527 0.000 0.000 0.258 180 F C 0.541 176.334 175.800 -0.012 0.000 0.995 180 F CA 1.298 59.145 58.000 -0.255 0.000 0.896 180 F CB -1.593 37.137 39.000 -0.451 0.000 0.821 180 F HN 0.426 nan 8.300 nan 0.000 0.828 181 S N -2.743 113.105 115.700 0.246 0.000 3.144 181 S HA 0.930 5.400 4.470 0.000 0.000 0.325 181 S C -0.176 174.631 174.600 0.345 0.000 1.161 181 S CA -0.280 58.102 58.200 0.303 0.000 0.920 181 S CB 2.585 66.002 63.200 0.362 0.000 1.340 181 S HN 0.121 nan 8.310 nan 0.000 0.681 182 S N -1.489 114.256 115.700 0.075 0.000 2.651 182 S HA 1.007 5.477 4.470 0.000 0.000 0.279 182 S C -0.166 173.775 174.600 -1.099 0.000 1.148 182 S CA -0.183 57.740 58.200 -0.462 0.000 0.837 182 S CB 1.384 64.440 63.200 -0.240 0.000 1.138 182 S HN 1.781 nan 8.310 nan 0.000 0.478 183 G N 0.637 108.514 108.800 -1.539 0.000 2.359 183 G HA2 0.463 4.424 3.960 0.000 0.000 0.293 183 G HA3 0.463 4.424 3.960 0.000 0.000 0.293 183 G C -1.444 172.656 174.900 -1.332 0.000 1.300 183 G CA -0.036 44.180 45.100 -1.474 0.000 0.888 183 G HN 1.468 nan 8.290 nan 0.000 0.541 184 S N -1.440 113.832 115.700 -0.713 0.000 2.550 184 S HA 1.024 5.494 4.470 0.000 0.000 0.270 184 S C -0.511 174.163 174.600 0.124 0.000 1.145 184 S CA 0.309 58.411 58.200 -0.162 0.000 0.852 184 S CB 1.738 64.861 63.200 -0.128 0.000 1.119 184 S HN 2.624 nan 8.310 nan 0.000 0.465 185 A N 0.676 123.666 122.820 0.283 0.000 2.589 185 A HA 0.872 5.192 4.320 0.000 0.000 0.296 185 A C -0.777 176.853 177.584 0.076 0.000 1.062 185 A CA -0.538 51.671 52.037 0.286 0.000 0.686 185 A CB 1.632 20.959 19.000 0.545 0.000 1.282 185 A HN 1.506 nan 8.150 nan 0.000 0.404 186 S N 2.028 117.715 115.700 -0.022 0.000 2.721 186 S HA 0.602 5.072 4.470 0.000 0.000 0.264 186 S C -1.116 173.356 174.600 -0.214 0.000 1.161 186 S CA -0.479 57.621 58.200 -0.167 0.000 1.113 186 S CB -0.119 63.026 63.200 -0.092 0.000 1.079 186 S HN 0.556 nan 8.310 nan 0.000 0.479 187 I N 3.606 123.876 120.570 -0.500 0.000 2.530 187 I HA 0.462 4.632 4.170 0.000 0.000 0.297 187 I C 0.055 175.978 176.117 -0.323 0.000 1.011 187 I CA -0.515 60.564 61.300 -0.369 0.000 1.107 187 I CB 1.924 39.684 38.000 -0.400 0.000 1.285 187 I HN 0.436 nan 8.210 nan 0.000 0.436 188 T N 4.992 119.498 114.554 -0.079 0.000 2.786 188 T HA 0.571 4.921 4.350 0.000 0.000 0.283 188 T C -0.064 174.666 174.700 0.049 0.000 0.992 188 T CA -0.426 61.650 62.100 -0.040 0.000 0.954 188 T CB 1.991 70.840 68.868 -0.032 0.000 0.934 188 T HN 0.235 nan 8.240 nan 0.000 0.440 189 V N 3.310 123.215 119.914 -0.015 0.000 2.612 189 V HA 0.877 4.998 4.120 0.000 0.000 0.301 189 V C 0.246 176.291 176.094 -0.081 0.000 1.046 189 V CA -0.575 61.740 62.300 0.025 0.000 0.946 189 V CB 1.675 33.467 31.823 -0.052 0.000 1.003 189 V HN 1.122 nan 8.190 nan 0.000 0.459 190 S N 0.000 115.832 115.700 0.220 0.000 2.498 190 S HA 0.000 4.470 4.470 0.000 0.000 0.327 190 S CA 0.000 58.419 58.200 0.365 0.000 1.107 190 S CB 0.000 63.347 63.200 0.246 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517