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 5sic_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.542 177.584 -0.070 0.000 1.274 1 A CA 0.000 52.007 52.037 -0.049 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 2 Q N 0.415 120.181 119.800 -0.058 0.000 2.342 2 Q HA 0.749 5.089 4.340 0.000 0.000 0.267 2 Q C -0.577 175.393 176.000 -0.050 0.000 1.038 2 Q CA -0.141 55.625 55.803 -0.063 0.000 0.832 2 Q CB 1.757 30.471 28.738 -0.040 0.000 1.323 2 Q HN 1.338 nan 8.270 nan 0.000 0.448 3 S N 0.999 116.665 115.700 -0.056 0.000 2.568 3 S HA 0.691 5.161 4.470 0.000 0.000 0.293 3 S C -0.801 173.794 174.600 -0.009 0.000 1.089 3 S CA -0.807 57.376 58.200 -0.027 0.000 0.945 3 S CB 1.701 64.883 63.200 -0.031 0.000 1.077 3 S HN 0.420 nan 8.310 nan 0.000 0.485 4 V N 1.879 121.802 119.914 0.014 0.000 2.311 4 V HA 0.399 4.519 4.120 0.000 0.000 0.275 4 V C -2.422 173.698 176.094 0.045 0.000 1.022 4 V CA -1.729 60.588 62.300 0.029 0.000 0.830 4 V CB 0.091 31.939 31.823 0.041 0.000 1.012 4 V HN 0.767 nan 8.190 nan 0.000 0.452 5 P HA -0.046 nan 4.420 nan 0.000 0.264 5 P C 0.644 177.970 177.300 0.043 0.000 1.179 5 P CA 0.111 63.235 63.100 0.040 0.000 0.763 5 P CB 0.250 31.941 31.700 -0.014 0.000 0.806 6 Y N 1.727 122.071 120.300 0.073 0.000 2.207 6 Y HA -0.153 4.397 4.550 0.000 0.000 0.287 6 Y C 2.155 178.106 175.900 0.084 0.000 1.156 6 Y CA 1.680 59.819 58.100 0.065 0.000 1.182 6 Y CB -1.579 36.914 38.460 0.055 0.000 0.979 6 Y HN 0.376 nan 8.280 nan 0.000 0.521 7 G N 1.272 109.636 108.800 -0.727 0.000 2.491 7 G HA2 -0.281 3.680 3.960 0.000 0.000 0.218 7 G HA3 -0.281 3.680 3.960 0.000 0.000 0.218 7 G C 1.682 176.585 174.900 0.005 0.000 1.180 7 G CA 2.112 46.940 45.100 -0.453 0.000 0.774 7 G HN 0.410 nan 8.290 nan 0.000 0.562 8 V N 1.086 121.010 119.914 0.016 0.000 2.380 8 V HA -0.225 3.895 4.120 0.000 0.000 0.251 8 V C 3.093 179.200 176.094 0.022 0.000 1.063 8 V CA 2.329 64.644 62.300 0.025 0.000 1.055 8 V CB -0.530 31.298 31.823 0.009 0.000 0.657 8 V HN 0.380 nan 8.190 nan 0.000 0.455 9 S N -1.188 114.533 115.700 0.034 0.000 2.362 9 S HA -0.213 4.257 4.470 0.000 0.000 0.221 9 S C 1.965 176.605 174.600 0.066 0.000 1.032 9 S CA 1.276 59.505 58.200 0.049 0.000 0.973 9 S CB -0.287 62.961 63.200 0.079 0.000 0.849 9 S HN 0.620 nan 8.310 nan 0.000 0.465 10 Q N 0.991 120.852 119.800 0.102 0.000 2.133 10 Q HA -0.174 4.166 4.340 0.000 0.000 0.208 10 Q C 1.857 177.898 176.000 0.069 0.000 0.991 10 Q CA 1.859 57.730 55.803 0.112 0.000 0.867 10 Q CB -0.412 28.402 28.738 0.127 0.000 0.911 10 Q HN 0.813 nan 8.270 nan 0.000 0.417 11 I N -4.069 116.537 120.570 0.060 0.000 3.793 11 I HA 0.114 4.284 4.170 0.000 0.000 0.315 11 I C -0.317 175.815 176.117 0.024 0.000 1.275 11 I CA -0.059 61.273 61.300 0.053 0.000 1.214 11 I CB 0.503 38.552 38.000 0.081 0.000 1.018 11 I HN -0.027 nan 8.210 nan 0.000 0.439 12 K N 0.096 120.500 120.400 0.006 0.000 3.423 12 K HA -0.223 4.098 4.320 0.000 0.000 0.306 12 K C 1.191 177.743 176.600 -0.080 0.000 1.331 12 K CA 0.953 57.227 56.287 -0.022 0.000 0.905 12 K CB -2.341 30.157 32.500 -0.004 0.000 1.332 12 K HN 0.619 nan 8.250 nan 0.000 0.473 13 A N 0.671 123.417 122.820 -0.123 0.000 1.869 13 A HA -0.143 4.177 4.320 0.000 0.000 0.218 13 A C -0.492 176.753 177.584 -0.563 0.000 1.203 13 A CA 2.108 53.973 52.037 -0.288 0.000 0.638 13 A CB -1.183 17.676 19.000 -0.235 0.000 0.831 13 A HN 0.334 nan 8.150 nan 0.000 0.450 14 P HA -0.184 nan 4.420 nan 0.000 0.217 14 P C 1.698 178.900 177.300 -0.163 0.000 1.148 14 P CA 1.953 64.850 63.100 -0.339 0.000 0.828 14 P CB -0.134 31.499 31.700 -0.110 0.000 0.783 15 A N -1.115 121.637 122.820 -0.114 0.000 1.917 15 A HA -0.212 4.108 4.320 0.000 0.000 0.219 15 A C 2.008 179.579 177.584 -0.022 0.000 1.182 15 A CA 1.691 53.702 52.037 -0.044 0.000 0.633 15 A CB -1.538 17.449 19.000 -0.021 0.000 0.819 15 A HN 0.088 nan 8.150 nan 0.000 0.448 16 L N -0.697 120.495 121.223 -0.051 0.000 2.023 16 L HA -0.066 4.274 4.340 0.000 0.000 0.205 16 L C 2.329 179.259 176.870 0.101 0.000 1.073 16 L CA 2.210 57.100 54.840 0.083 0.000 0.745 16 L CB -1.488 40.629 42.059 0.097 0.000 0.900 16 L HN 0.613 nan 8.230 nan 0.000 0.435 17 H N -1.583 117.505 119.070 0.028 0.000 2.426 17 H HA -0.149 4.407 4.556 0.000 0.000 0.298 17 H C 2.195 177.487 175.328 -0.060 0.000 1.107 17 H CA 1.083 57.119 56.048 -0.020 0.000 1.298 17 H CB -0.187 29.564 29.762 -0.018 0.000 1.377 17 H HN 0.296 nan 8.280 nan 0.000 0.519 18 S N 0.816 116.545 115.700 0.049 0.000 2.400 18 S HA -0.182 4.288 4.470 0.000 0.000 0.232 18 S C 1.687 176.247 174.600 -0.067 0.000 1.025 18 S CA 1.317 59.514 58.200 -0.005 0.000 0.993 18 S CB -0.109 63.086 63.200 -0.009 0.000 0.808 18 S HN 0.569 nan 8.310 nan 0.000 0.478 19 Q N -0.049 119.683 119.800 -0.113 0.000 2.280 19 Q HA 0.366 4.706 4.340 0.000 0.000 0.201 19 Q C 0.971 176.622 176.000 -0.583 0.000 0.890 19 Q CA 0.268 55.929 55.803 -0.237 0.000 0.947 19 Q CB 0.676 29.367 28.738 -0.080 0.000 1.081 19 Q HN 0.585 nan 8.270 nan 0.000 0.502 20 G N 0.541 109.046 108.800 -0.492 0.000 2.135 20 G HA2 -0.227 3.733 3.960 0.000 0.000 0.183 20 G HA3 -0.227 3.733 3.960 0.000 0.000 0.183 20 G C -0.776 173.799 174.900 -0.541 0.000 1.004 20 G CA -0.608 44.198 45.100 -0.489 0.000 0.677 20 G HN 0.236 nan 8.290 nan 0.000 0.512 21 Y N 1.194 121.496 120.300 0.002 0.000 2.417 21 Y HA 0.556 5.107 4.550 0.000 0.000 0.336 21 Y C 1.318 177.257 175.900 0.065 0.000 0.961 21 Y CA -0.539 57.555 58.100 -0.010 0.000 1.215 21 Y CB 1.601 40.028 38.460 -0.056 0.000 1.120 21 Y HN 0.266 nan 8.280 nan 0.000 0.499 22 T N -2.195 112.442 114.554 0.139 0.000 3.091 22 T HA 0.406 4.756 4.350 0.000 0.000 0.277 22 T C 1.276 175.993 174.700 0.028 0.000 0.996 22 T CA 0.126 62.252 62.100 0.044 0.000 0.897 22 T CB 0.067 68.878 68.868 -0.095 0.000 1.109 22 T HN 0.929 nan 8.240 nan 0.000 0.534 23 G N 1.147 109.985 108.800 0.063 0.000 2.141 23 G HA2 -0.245 3.715 3.960 0.000 0.000 0.231 23 G HA3 -0.245 3.715 3.960 0.000 0.000 0.231 23 G C 0.166 175.081 174.900 0.026 0.000 0.984 23 G CA 0.062 45.186 45.100 0.040 0.000 0.660 23 G HN 0.817 nan 8.290 nan 0.000 0.525 24 S N 0.407 116.120 115.700 0.023 0.000 2.568 24 S HA 0.392 4.862 4.470 0.000 0.000 0.282 24 S C 1.555 176.169 174.600 0.023 0.000 1.338 24 S CA 0.927 59.135 58.200 0.012 0.000 1.045 24 S CB 0.163 63.366 63.200 0.004 0.000 0.873 24 S HN 0.813 nan 8.310 nan 0.000 0.516 25 N N -0.006 118.708 118.700 0.025 0.000 2.900 25 N HA -0.160 4.580 4.740 0.000 0.000 0.240 25 N C -0.516 175.024 175.510 0.051 0.000 0.953 25 N CA 1.093 54.164 53.050 0.036 0.000 0.950 25 N CB -1.617 36.887 38.487 0.029 0.000 1.102 25 N HN 0.327 nan 8.380 nan 0.000 0.593 26 V N 1.541 121.487 119.914 0.054 0.000 2.481 26 V HA 0.214 4.334 4.120 0.000 0.000 0.286 26 V C 0.742 176.901 176.094 0.109 0.000 1.042 26 V CA -0.503 61.837 62.300 0.067 0.000 0.928 26 V CB 1.958 33.812 31.823 0.052 0.000 0.986 26 V HN -0.033 nan 8.190 nan 0.000 0.462 27 K N 3.919 124.394 120.400 0.125 0.000 2.268 27 K HA 0.526 4.846 4.320 0.000 0.000 0.276 27 K C -1.146 175.566 176.600 0.186 0.000 1.080 27 K CA -0.402 56.011 56.287 0.209 0.000 0.910 27 K CB 1.604 34.185 32.500 0.134 0.000 1.163 27 K HN 0.446 nan 8.250 nan 0.000 0.465 28 V N 2.172 122.232 119.914 0.243 0.000 2.417 28 V HA 0.398 4.518 4.120 0.000 0.000 0.291 28 V C 0.009 176.273 176.094 0.282 0.000 1.024 28 V CA -1.021 61.394 62.300 0.191 0.000 0.861 28 V CB 1.397 33.290 31.823 0.117 0.000 0.985 28 V HN 0.797 nan 8.190 nan 0.000 0.436 29 A N 4.655 127.617 122.820 0.236 0.000 2.260 29 A HA 0.723 5.043 4.320 0.000 0.000 0.314 29 A C -0.444 177.243 177.584 0.172 0.000 1.257 29 A CA -0.447 51.752 52.037 0.270 0.000 0.871 29 A CB 1.003 20.175 19.000 0.287 0.000 1.166 29 A HN 0.683 nan 8.150 nan 0.000 0.522 30 V N 5.671 125.671 119.914 0.143 0.000 2.304 30 V HA 0.170 4.291 4.120 0.000 0.000 0.269 30 V C -0.058 176.087 176.094 0.086 0.000 1.036 30 V CA -0.470 61.884 62.300 0.091 0.000 0.840 30 V CB 0.480 32.335 31.823 0.054 0.000 1.036 30 V HN 0.684 nan 8.190 nan 0.000 0.466 31 I N 3.617 124.242 120.570 0.091 0.000 2.471 31 I HA 0.513 4.683 4.170 0.000 0.000 0.286 31 I C 0.261 176.432 176.117 0.090 0.000 1.079 31 I CA 0.669 62.017 61.300 0.080 0.000 1.398 31 I CB 0.421 38.472 38.000 0.086 0.000 1.403 31 I HN 0.613 nan 8.210 nan 0.000 0.530 32 D N 3.387 123.839 120.400 0.085 0.000 4.461 32 D HA 0.021 4.661 4.640 0.000 0.000 0.353 32 D C 0.321 176.692 176.300 0.118 0.000 1.668 32 D CA 0.087 54.164 54.000 0.128 0.000 0.985 32 D CB 0.871 41.755 40.800 0.140 0.000 1.496 32 D HN 0.409 nan 8.370 nan 0.000 0.647 33 S N 0.305 116.094 115.700 0.148 0.000 2.634 33 S HA 0.523 4.993 4.470 0.000 0.000 0.221 33 S C 0.971 175.618 174.600 0.078 0.000 0.952 33 S CA 0.986 59.256 58.200 0.117 0.000 0.930 33 S CB 0.185 63.475 63.200 0.150 0.000 0.780 33 S HN 0.985 nan 8.310 nan 0.000 0.498 34 G N 0.826 109.665 108.800 0.064 0.000 2.610 34 G HA2 -0.011 3.949 3.960 0.000 0.000 0.304 34 G HA3 -0.011 3.949 3.960 0.000 0.000 0.304 34 G C -1.110 173.830 174.900 0.066 0.000 1.309 34 G CA -0.532 44.604 45.100 0.060 0.000 0.906 34 G HN 0.642 nan 8.290 nan 0.000 0.521 35 I N 0.120 120.739 120.570 0.082 0.000 2.627 35 I HA 0.204 4.375 4.170 0.000 0.000 0.288 35 I C -0.863 175.266 176.117 0.021 0.000 1.202 35 I CA -0.812 60.504 61.300 0.027 0.000 1.050 35 I CB 2.052 40.038 38.000 -0.024 0.000 1.264 35 I HN 0.599 nan 8.210 nan 0.000 0.429 36 D N 4.429 124.834 120.400 0.008 0.000 2.419 36 D HA -0.053 4.588 4.640 0.000 0.000 0.281 36 D C 1.335 177.596 176.300 -0.066 0.000 1.398 36 D CA 0.478 54.483 54.000 0.009 0.000 1.047 36 D CB 0.806 41.627 40.800 0.035 0.000 1.115 36 D HN 0.628 nan 8.370 nan 0.000 0.540 37 S N 1.386 117.008 115.700 -0.131 0.000 2.603 37 S HA -0.110 4.360 4.470 0.000 0.000 0.229 37 S C 1.441 175.932 174.600 -0.182 0.000 0.972 37 S CA 0.507 58.505 58.200 -0.336 0.000 0.935 37 S CB -0.111 62.586 63.200 -0.839 0.000 0.769 37 S HN 0.333 nan 8.310 nan 0.000 0.536 38 S N -0.278 115.377 115.700 -0.075 0.000 2.539 38 S HA 0.193 4.663 4.470 0.000 0.000 0.221 38 S C 0.413 174.988 174.600 -0.041 0.000 0.987 38 S CA -0.677 57.491 58.200 -0.054 0.000 0.929 38 S CB -0.527 62.652 63.200 -0.035 0.000 0.832 38 S HN 0.618 nan 8.310 nan 0.000 0.492 39 H N 3.179 122.179 119.070 -0.118 0.000 2.815 39 H HA 0.206 4.762 4.556 0.000 0.000 0.350 39 H C -1.795 173.469 175.328 -0.107 0.000 1.080 39 H CA -0.655 55.316 56.048 -0.128 0.000 1.433 39 H CB 1.529 31.186 29.762 -0.176 0.000 1.432 39 H HN 0.148 nan 8.280 nan 0.000 0.592 40 P HA -0.037 nan 4.420 nan 0.000 0.227 40 P C 0.680 178.058 177.300 0.131 0.000 1.161 40 P CA 0.799 63.955 63.100 0.092 0.000 0.788 40 P CB 0.455 32.188 31.700 0.055 0.000 0.822 41 D N -1.077 119.462 120.400 0.231 0.000 2.328 41 D HA 0.159 4.799 4.640 0.000 0.000 0.221 41 D C 0.110 176.358 176.300 -0.086 0.000 1.072 41 D CA 0.218 54.256 54.000 0.063 0.000 0.850 41 D CB -0.105 40.773 40.800 0.131 0.000 0.922 41 D HN 0.093 nan 8.370 nan 0.000 0.516 42 L N 0.185 121.348 121.223 -0.099 0.000 2.354 42 L HA 0.495 4.835 4.340 0.000 0.000 0.264 42 L C -0.457 176.338 176.870 -0.125 0.000 1.008 42 L CA -1.111 53.639 54.840 -0.150 0.000 0.819 42 L CB 2.330 44.264 42.059 -0.208 0.000 1.339 42 L HN -0.273 nan 8.230 nan 0.000 0.420 43 K N 1.496 121.804 120.400 -0.152 0.000 2.637 43 K HA 0.491 4.812 4.320 0.000 0.000 0.248 43 K C -1.906 174.562 176.600 -0.220 0.000 0.971 43 K CA -0.455 55.733 56.287 -0.164 0.000 0.858 43 K CB 1.909 34.335 32.500 -0.124 0.000 1.170 43 K HN 0.272 nan 8.250 nan 0.000 0.443 44 V N 5.060 124.791 119.914 -0.305 0.000 2.348 44 V HA 0.294 4.414 4.120 0.000 0.000 0.270 44 V C 1.250 177.120 176.094 -0.374 0.000 1.037 44 V CA 0.201 62.261 62.300 -0.400 0.000 0.872 44 V CB 0.523 31.948 31.823 -0.663 0.000 1.002 44 V HN 1.047 nan 8.190 nan 0.000 0.464 45 A N 4.613 127.189 122.820 -0.407 0.000 1.865 45 A HA 0.335 4.655 4.320 0.000 0.000 0.217 45 A C 1.216 178.699 177.584 -0.170 0.000 1.191 45 A CA 1.705 53.515 52.037 -0.377 0.000 0.623 45 A CB -0.376 18.246 19.000 -0.631 0.000 0.826 45 A HN 1.155 nan 8.150 nan 0.000 0.444 46 G N -4.546 104.149 108.800 -0.176 0.000 2.490 46 G HA2 0.620 4.581 3.960 0.000 0.000 0.308 46 G HA3 0.620 4.581 3.960 0.000 0.000 0.308 46 G C -0.344 174.864 174.900 0.513 0.000 1.286 46 G CA 0.074 45.413 45.100 0.399 0.000 0.825 46 G HN 1.729 nan 8.290 nan 0.000 0.479 47 G N -2.147 106.867 108.800 0.357 0.000 2.337 47 G HA2 0.747 4.707 3.960 0.000 0.000 0.298 47 G HA3 0.747 4.707 3.960 0.000 0.000 0.298 47 G C -1.016 173.648 174.900 -0.393 0.000 1.335 47 G CA 0.810 45.879 45.100 -0.052 0.000 0.875 47 G HN 2.321 nan 8.290 nan 0.000 0.579 48 A N -1.030 121.393 122.820 -0.662 0.000 2.610 48 A HA 0.931 5.251 4.320 0.000 0.000 0.291 48 A C -0.583 176.725 177.584 -0.459 0.000 1.086 48 A CA 0.327 52.011 52.037 -0.588 0.000 0.677 48 A CB 1.498 20.008 19.000 -0.816 0.000 1.278 48 A HN 1.979 nan 8.150 nan 0.000 0.414 49 S N 0.490 115.992 115.700 -0.330 0.000 2.454 49 S HA 0.531 5.001 4.470 0.000 0.000 0.306 49 S C 0.559 175.012 174.600 -0.246 0.000 1.100 49 S CA -0.635 57.407 58.200 -0.264 0.000 1.087 49 S CB 0.491 63.552 63.200 -0.231 0.000 1.019 49 S HN 0.527 nan 8.310 nan 0.000 0.480 50 M N 3.486 122.940 119.600 -0.244 0.000 2.441 50 M HA 0.216 4.697 4.480 0.000 0.000 0.244 50 M C 0.099 176.055 176.300 -0.573 0.000 1.122 50 M CA 0.334 55.473 55.300 -0.269 0.000 1.041 50 M CB -0.562 31.966 32.600 -0.119 0.000 1.438 50 M HN 0.295 nan 8.290 nan 0.000 0.484 51 V N 4.900 124.469 119.914 -0.575 0.000 2.439 51 V HA 0.056 4.176 4.120 0.000 0.000 0.271 51 V C -1.103 174.647 176.094 -0.574 0.000 1.040 51 V CA -0.639 61.155 62.300 -0.842 0.000 1.002 51 V CB 0.506 32.011 31.823 -0.530 0.000 1.000 51 V HN 0.132 nan 8.190 nan 0.000 0.477 52 P HA -0.093 nan 4.420 nan 0.000 0.219 52 P C 1.298 178.479 177.300 -0.199 0.000 1.150 52 P CA 1.290 64.208 63.100 -0.303 0.000 0.814 52 P CB 0.291 31.867 31.700 -0.207 0.000 0.787 53 S N -1.909 113.675 115.700 -0.194 0.000 2.556 53 S HA 0.143 4.613 4.470 0.000 0.000 0.216 53 S C 0.510 175.049 174.600 -0.102 0.000 0.970 53 S CA -0.300 57.839 58.200 -0.101 0.000 0.912 53 S CB -0.462 62.711 63.200 -0.044 0.000 0.790 53 S HN 0.087 nan 8.310 nan 0.000 0.504 54 E N 1.523 121.631 120.200 -0.153 0.000 2.761 54 E HA 0.167 4.517 4.350 0.000 0.000 0.266 54 E C -0.269 176.238 176.600 -0.154 0.000 1.097 54 E CA -0.099 56.228 56.400 -0.122 0.000 0.773 54 E CB 1.316 30.958 29.700 -0.096 0.000 1.453 54 E HN 0.442 nan 8.360 nan 0.000 0.388 55 T N -0.848 113.626 114.554 -0.133 0.000 3.105 55 T HA 0.083 4.433 4.350 0.000 0.000 0.253 55 T C 0.434 175.040 174.700 -0.156 0.000 1.047 55 T CA -0.345 61.664 62.100 -0.152 0.000 0.944 55 T CB -0.067 68.720 68.868 -0.134 0.000 1.016 55 T HN 0.036 nan 8.240 nan 0.000 0.544 56 N N 2.956 121.576 118.700 -0.134 0.000 2.439 56 N HA 0.336 5.076 4.740 0.000 0.000 0.249 56 N C -1.519 173.895 175.510 -0.160 0.000 1.003 56 N CA -2.597 50.355 53.050 -0.162 0.000 0.942 56 N CB 1.976 40.398 38.487 -0.108 0.000 1.115 56 N HN -0.003 nan 8.380 nan 0.000 0.505 57 P HA -0.100 nan 4.420 nan 0.000 0.219 57 P C 0.191 177.531 177.300 0.066 0.000 1.146 57 P CA 1.057 64.044 63.100 -0.189 0.000 0.808 57 P CB 0.029 31.519 31.700 -0.349 0.000 0.779 58 F N 0.339 120.254 119.950 -0.059 0.000 2.777 58 F HA 0.310 4.838 4.527 0.000 0.000 0.291 58 F C 1.037 176.818 175.800 -0.033 0.000 1.187 58 F CA -0.834 57.140 58.000 -0.045 0.000 1.406 58 F CB -1.064 37.912 39.000 -0.040 0.000 0.982 58 F HN 0.064 nan 8.300 nan 0.000 0.509 59 Q N 0.746 120.622 119.800 0.128 0.000 2.337 59 Q HA 0.251 4.591 4.340 0.000 0.000 0.260 59 Q C -1.565 174.469 176.000 0.057 0.000 0.982 59 Q CA -0.521 55.326 55.803 0.073 0.000 0.734 59 Q CB 1.361 30.123 28.738 0.042 0.000 1.272 59 Q HN 0.039 nan 8.270 nan 0.000 0.461 60 D N 3.235 123.671 120.400 0.061 0.000 2.479 60 D HA 0.163 4.803 4.640 0.000 0.000 0.218 60 D C -0.215 176.121 176.300 0.061 0.000 1.131 60 D CA -0.293 53.745 54.000 0.063 0.000 0.916 60 D CB 0.594 41.433 40.800 0.065 0.000 1.022 60 D HN 0.565 nan 8.370 nan 0.000 0.515 61 N N 2.913 121.645 118.700 0.054 0.000 2.515 61 N HA -0.075 4.665 4.740 0.000 0.000 0.191 61 N C 0.767 176.316 175.510 0.064 0.000 1.182 61 N CA 0.145 53.224 53.050 0.050 0.000 0.879 61 N CB 0.240 38.749 38.487 0.037 0.000 0.984 61 N HN 0.550 nan 8.380 nan 0.000 0.453 62 N N -0.211 118.542 118.700 0.087 0.000 2.474 62 N HA -0.101 4.639 4.740 0.000 0.000 0.224 62 N C 0.705 176.305 175.510 0.151 0.000 1.092 62 N CA 1.167 54.281 53.050 0.106 0.000 0.844 62 N CB 0.555 39.106 38.487 0.108 0.000 1.381 62 N HN 0.075 nan 8.380 nan 0.000 0.458 63 S N -0.713 115.084 115.700 0.161 0.000 1.479 63 S HA -0.275 4.195 4.470 0.000 0.000 0.247 63 S C 1.228 175.978 174.600 0.250 0.000 0.765 63 S CA 1.298 59.606 58.200 0.179 0.000 1.208 63 S CB -2.391 60.919 63.200 0.184 0.000 1.401 63 S HN 0.621 nan 8.310 nan 0.000 0.505 64 H N 1.557 120.749 119.070 0.204 0.000 2.273 64 H HA -0.216 4.341 4.556 0.001 0.000 0.284 64 H C 2.210 177.659 175.328 0.202 0.000 1.113 64 H CA 3.004 59.179 56.048 0.212 0.000 1.169 64 H CB -1.117 28.698 29.762 0.089 0.000 1.349 64 H HN 0.775 nan 8.280 nan 0.000 0.484 65 G N -1.169 107.659 108.800 0.045 0.000 2.418 65 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 65 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 65 G C 1.782 176.665 174.900 -0.028 0.000 1.158 65 G CA 1.310 46.408 45.100 -0.003 0.000 0.771 65 G HN 0.483 nan 8.290 nan 0.000 0.545 66 T N -0.136 114.421 114.554 0.005 0.000 2.746 66 T HA -0.122 4.228 4.350 0.000 0.000 0.267 66 T C 2.007 176.649 174.700 -0.097 0.000 1.039 66 T CA 1.214 63.283 62.100 -0.051 0.000 1.142 66 T CB -0.428 68.418 68.868 -0.037 0.000 0.866 66 T HN 0.404 nan 8.240 nan 0.000 0.444 67 H N 0.905 119.902 119.070 -0.122 0.000 2.290 67 H HA -0.083 4.474 4.556 0.001 0.000 0.298 67 H C 2.264 177.502 175.328 -0.150 0.000 1.087 67 H CA 1.741 57.694 56.048 -0.159 0.000 1.291 67 H CB -0.408 29.288 29.762 -0.110 0.000 1.369 67 H HN 0.160 nan 8.280 nan 0.000 0.492 68 V N 1.359 121.247 119.914 -0.043 0.000 2.287 68 V HA -0.282 3.838 4.120 0.000 0.000 0.248 68 V C 3.083 179.107 176.094 -0.117 0.000 1.053 68 V CA 1.682 63.940 62.300 -0.070 0.000 1.027 68 V CB -1.263 30.496 31.823 -0.106 0.000 0.646 68 V HN 0.593 nan 8.190 nan 0.000 0.447 69 A N 0.475 123.222 122.820 -0.121 0.000 1.940 69 A HA -0.133 4.187 4.320 0.000 0.000 0.219 69 A C 2.358 179.839 177.584 -0.172 0.000 1.176 69 A CA 1.988 53.953 52.037 -0.121 0.000 0.631 69 A CB -1.103 17.826 19.000 -0.119 0.000 0.814 69 A HN 0.566 nan 8.150 nan 0.000 0.446 70 G N -1.837 106.821 108.800 -0.237 0.000 2.484 70 G HA2 -0.006 3.954 3.960 0.000 0.000 0.218 70 G HA3 -0.006 3.954 3.960 0.000 0.000 0.218 70 G C 1.378 176.126 174.900 -0.253 0.000 1.130 70 G CA 1.404 46.337 45.100 -0.279 0.000 0.784 70 G HN 0.440 nan 8.290 nan 0.000 0.543 71 T N 0.459 114.858 114.554 -0.258 0.000 3.043 71 T HA 0.046 4.396 4.350 0.000 0.000 0.263 71 T C 2.440 176.990 174.700 -0.249 0.000 1.094 71 T CA 0.731 62.658 62.100 -0.288 0.000 1.127 71 T CB 0.216 68.885 68.868 -0.333 0.000 0.905 71 T HN 0.100 nan 8.240 nan 0.000 0.490 72 V N 0.901 120.714 119.914 -0.167 0.000 2.326 72 V HA 0.269 4.389 4.120 0.000 0.000 0.238 72 V C 1.954 177.992 176.094 -0.093 0.000 1.038 72 V CA 1.281 63.517 62.300 -0.106 0.000 1.032 72 V CB -0.486 31.300 31.823 -0.061 0.000 0.675 72 V HN 0.418 nan 8.190 nan 0.000 0.467 73 A N -0.244 122.512 122.820 -0.106 0.000 2.749 73 A HA 0.734 5.054 4.320 0.000 0.000 0.299 73 A C 0.700 178.208 177.584 -0.128 0.000 1.105 73 A CA 0.217 52.191 52.037 -0.106 0.000 0.987 73 A CB -0.426 18.515 19.000 -0.099 0.000 1.180 73 A HN 0.502 nan 8.150 nan 0.000 0.528 74 A N 0.817 123.553 122.820 -0.140 0.000 2.566 74 A HA 0.392 4.712 4.320 0.000 0.000 0.245 74 A C 0.738 178.260 177.584 -0.104 0.000 1.056 74 A CA 0.123 52.078 52.037 -0.137 0.000 0.757 74 A CB -0.232 18.692 19.000 -0.127 0.000 0.979 74 A HN 0.629 nan 8.150 nan 0.000 0.508 75 L N 1.291 122.459 121.223 -0.092 0.000 2.477 75 L HA -0.089 4.251 4.340 0.000 0.000 0.289 75 L C 0.831 177.657 176.870 -0.074 0.000 1.279 75 L CA 0.451 55.243 54.840 -0.080 0.000 0.825 75 L CB 0.058 42.083 42.059 -0.057 0.000 1.085 75 L HN 0.940 nan 8.230 nan 0.000 0.548 76 N N 0.776 119.425 118.700 -0.084 0.000 2.626 76 N HA 0.255 4.995 4.740 0.000 0.000 0.249 76 N C -0.954 174.520 175.510 -0.060 0.000 1.021 76 N CA -0.536 52.463 53.050 -0.085 0.000 0.886 76 N CB 0.477 38.883 38.487 -0.135 0.000 1.149 76 N HN 0.618 nan 8.380 nan 0.000 0.517 77 N N 0.242 118.918 118.700 -0.041 0.000 3.643 77 N HA 0.345 5.085 4.740 0.000 0.000 0.336 77 N C -0.564 174.930 175.510 -0.027 0.000 1.559 77 N CA -0.608 52.424 53.050 -0.031 0.000 0.644 77 N CB 0.147 38.621 38.487 -0.021 0.000 2.909 77 N HN 0.030 nan 8.380 nan 0.000 0.592 78 S N -0.810 114.877 115.700 -0.022 0.000 2.593 78 S HA 0.425 4.895 4.470 0.000 0.000 0.236 78 S C 0.233 174.815 174.600 -0.030 0.000 0.991 78 S CA -0.595 57.590 58.200 -0.025 0.000 0.963 78 S CB -0.732 62.455 63.200 -0.021 0.000 0.865 78 S HN 0.511 nan 8.310 nan 0.000 0.488 79 I N -3.064 117.491 120.570 -0.024 0.000 3.042 79 I HA 0.850 5.020 4.170 0.000 0.000 0.310 79 I C 0.453 176.549 176.117 -0.035 0.000 1.117 79 I CA -0.473 60.806 61.300 -0.034 0.000 1.003 79 I CB 1.327 39.330 38.000 0.005 0.000 1.228 79 I HN 0.297 nan 8.210 nan 0.000 0.443 80 G N 2.758 111.468 108.800 -0.151 0.000 2.528 80 G HA2 -0.154 3.806 3.960 0.000 0.000 0.262 80 G HA3 -0.154 3.806 3.960 0.000 0.000 0.262 80 G C -0.044 174.764 174.900 -0.154 0.000 1.200 80 G CA 0.663 45.621 45.100 -0.237 0.000 0.951 80 G HN 1.752 nan 8.290 nan 0.000 0.566 81 V N -2.497 117.433 119.914 0.026 0.000 3.547 81 V HA 0.938 5.058 4.120 0.000 0.000 0.289 81 V C 0.138 176.227 176.094 -0.009 0.000 1.226 81 V CA -0.032 62.269 62.300 0.002 0.000 0.966 81 V CB 1.484 33.328 31.823 0.035 0.000 1.255 81 V HN 1.896 nan 8.190 nan 0.000 0.466 82 L N 0.749 121.958 121.223 -0.023 0.000 2.476 82 L HA 0.852 5.193 4.340 0.000 0.000 0.269 82 L C 0.220 177.062 176.870 -0.047 0.000 0.965 82 L CA 0.426 55.247 54.840 -0.032 0.000 0.845 82 L CB 1.121 43.184 42.059 0.006 0.000 1.259 82 L HN 1.113 nan 8.230 nan 0.000 0.403 83 G N 2.674 111.428 108.800 -0.076 0.000 2.634 83 G HA2 0.370 4.330 3.960 0.000 0.000 0.255 83 G HA3 0.370 4.330 3.960 0.000 0.000 0.255 83 G C 0.739 175.631 174.900 -0.014 0.000 1.205 83 G CA -0.116 44.931 45.100 -0.089 0.000 0.884 83 G HN 0.527 nan 8.290 nan 0.000 0.549 84 V N 0.800 120.697 119.914 -0.028 0.000 2.379 84 V HA 0.107 4.228 4.120 0.000 0.000 0.245 84 V C 1.947 178.155 176.094 0.190 0.000 1.044 84 V CA 2.164 64.510 62.300 0.075 0.000 1.036 84 V CB -0.189 31.617 31.823 -0.028 0.000 0.664 84 V HN 0.845 nan 8.190 nan 0.000 0.453 85 A N -0.394 122.456 122.820 0.050 0.000 2.978 85 A HA 0.588 4.908 4.320 0.000 0.000 0.341 85 A C -1.792 175.760 177.584 -0.054 0.000 1.105 85 A CA -0.997 51.056 52.037 0.026 0.000 0.819 85 A CB 0.519 19.535 19.000 0.028 0.000 1.080 85 A HN 0.297 nan 8.150 nan 0.000 0.476 86 P HA -0.102 nan 4.420 nan 0.000 0.219 86 P C 1.066 178.295 177.300 -0.117 0.000 1.146 86 P CA 1.463 64.468 63.100 -0.158 0.000 0.808 86 P CB 0.322 31.864 31.700 -0.265 0.000 0.779 87 S N -1.582 114.060 115.700 -0.096 0.000 2.572 87 S HA 0.391 4.861 4.470 0.000 0.000 0.228 87 S C 0.881 175.457 174.600 -0.039 0.000 0.963 87 S CA -0.380 57.780 58.200 -0.067 0.000 0.939 87 S CB -0.272 62.893 63.200 -0.059 0.000 0.804 87 S HN 0.119 nan 8.310 nan 0.000 0.480 88 A N 1.717 124.517 122.820 -0.034 0.000 2.462 88 A HA 0.470 4.790 4.320 0.000 0.000 0.243 88 A C 0.496 178.071 177.584 -0.014 0.000 1.076 88 A CA -0.166 51.869 52.037 -0.005 0.000 0.773 88 A CB 0.155 19.159 19.000 0.006 0.000 1.010 88 A HN 0.238 nan 8.150 nan 0.000 0.493 89 S N 0.973 116.688 115.700 0.026 0.000 2.455 89 S HA 0.321 4.791 4.470 0.000 0.000 0.278 89 S C -0.268 174.328 174.600 -0.007 0.000 1.216 89 S CA -0.090 58.109 58.200 -0.001 0.000 1.055 89 S CB -0.152 63.136 63.200 0.146 0.000 0.939 89 S HN 0.536 nan 8.310 nan 0.000 0.494 90 L N 5.417 126.530 121.223 -0.183 0.000 2.295 90 L HA 0.565 4.905 4.340 0.000 0.000 0.285 90 L C -1.438 175.230 176.870 -0.337 0.000 1.035 90 L CA -0.249 54.512 54.840 -0.131 0.000 0.806 90 L CB 0.631 42.609 42.059 -0.135 0.000 1.214 90 L HN 0.558 nan 8.230 nan 0.000 0.426 91 Y N 2.987 123.339 120.300 0.085 0.000 2.425 91 Y HA 0.684 5.234 4.550 0.000 0.000 0.344 91 Y C 0.104 176.042 175.900 0.063 0.000 0.969 91 Y CA -0.974 57.202 58.100 0.126 0.000 1.052 91 Y CB 2.010 40.619 38.460 0.250 0.000 1.215 91 Y HN 0.622 nan 8.280 nan 0.000 0.451 92 A N 3.091 126.017 122.820 0.177 0.000 2.582 92 A HA 0.596 4.916 4.320 0.000 0.000 0.336 92 A C -1.045 176.487 177.584 -0.086 0.000 1.445 92 A CA -0.558 51.531 52.037 0.087 0.000 0.997 92 A CB -0.464 18.651 19.000 0.192 0.000 1.148 92 A HN 0.533 nan 8.150 nan 0.000 0.514 93 V N 3.907 123.758 119.914 -0.105 0.000 2.320 93 V HA 0.168 4.289 4.120 0.000 0.000 0.265 93 V C 0.558 176.594 176.094 -0.096 0.000 1.048 93 V CA -0.343 61.824 62.300 -0.221 0.000 0.865 93 V CB 0.652 32.386 31.823 -0.147 0.000 1.043 93 V HN 0.792 nan 8.190 nan 0.000 0.474 94 K N 3.647 123.971 120.400 -0.126 0.000 2.258 94 K HA 0.440 4.760 4.320 0.000 0.000 0.284 94 K C 0.384 176.956 176.600 -0.047 0.000 1.051 94 K CA -0.107 56.145 56.287 -0.058 0.000 0.923 94 K CB 1.410 33.862 32.500 -0.081 0.000 1.046 94 K HN 0.607 nan 8.250 nan 0.000 0.474 95 V N 2.867 122.806 119.914 0.041 0.000 3.440 95 V HA 0.323 4.443 4.120 0.000 0.000 0.301 95 V C -0.658 175.596 176.094 0.266 0.000 1.555 95 V CA -0.518 61.865 62.300 0.140 0.000 1.095 95 V CB 0.032 31.951 31.823 0.160 0.000 0.936 95 V HN 0.492 nan 8.190 nan 0.000 0.452 96 L N 1.733 123.065 121.223 0.181 0.000 2.346 96 L HA 0.904 5.244 4.340 0.000 0.000 0.276 96 L C 0.937 177.904 176.870 0.161 0.000 1.006 96 L CA -0.246 54.712 54.840 0.196 0.000 0.817 96 L CB 1.730 43.869 42.059 0.133 0.000 1.272 96 L HN 0.278 nan 8.230 nan 0.000 0.421 97 G N 0.666 109.588 108.800 0.203 0.000 2.535 97 G HA2 0.399 4.359 3.960 0.000 0.000 0.282 97 G HA3 0.399 4.359 3.960 0.000 0.000 0.282 97 G C 0.953 175.906 174.900 0.088 0.000 1.350 97 G CA 0.195 45.377 45.100 0.138 0.000 1.039 97 G HN 0.781 nan 8.290 nan 0.000 0.509 98 A N -0.370 122.490 122.820 0.066 0.000 1.978 98 A HA -0.093 4.227 4.320 0.000 0.000 0.220 98 A C 1.844 179.455 177.584 0.045 0.000 1.170 98 A CA 2.371 54.438 52.037 0.051 0.000 0.636 98 A CB -0.486 18.538 19.000 0.039 0.000 0.810 98 A HN 0.647 nan 8.150 nan 0.000 0.448 99 D N -2.689 117.739 120.400 0.047 0.000 2.340 99 D HA 0.302 4.942 4.640 0.000 0.000 0.220 99 D C 1.165 177.472 176.300 0.012 0.000 1.039 99 D CA 0.847 54.863 54.000 0.026 0.000 0.866 99 D CB -0.545 40.272 40.800 0.029 0.000 0.913 99 D HN 0.743 nan 8.370 nan 0.000 0.523 100 G N 0.135 108.953 108.800 0.030 0.000 2.148 100 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 100 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 100 G C 0.272 175.182 174.900 0.017 0.000 0.981 100 G CA 0.460 45.560 45.100 0.001 0.000 0.670 100 G HN 0.896 nan 8.290 nan 0.000 0.528 101 S N -0.438 115.296 115.700 0.056 0.000 2.462 101 S HA 0.798 5.269 4.470 0.000 0.000 0.294 101 S C 0.162 174.836 174.600 0.123 0.000 1.144 101 S CA 0.457 58.688 58.200 0.050 0.000 1.088 101 S CB 2.129 65.341 63.200 0.021 0.000 1.009 101 S HN 1.811 nan 8.310 nan 0.000 0.484 102 G N 2.321 111.151 108.800 0.051 0.000 2.731 102 G HA2 0.493 4.453 3.960 0.000 0.000 0.298 102 G HA3 0.493 4.453 3.960 0.000 0.000 0.298 102 G C -1.300 173.444 174.900 -0.260 0.000 1.424 102 G CA -0.790 44.346 45.100 0.059 0.000 1.029 102 G HN 0.700 nan 8.290 nan 0.000 0.518 103 Q N -0.075 119.186 119.800 -0.898 0.000 2.421 103 Q HA 0.212 4.553 4.340 0.000 0.000 0.255 103 Q C 0.609 176.509 176.000 -0.167 0.000 1.013 103 Q CA -0.095 55.284 55.803 -0.707 0.000 0.895 103 Q CB 0.673 28.671 28.738 -1.234 0.000 1.271 103 Q HN 0.614 nan 8.270 nan 0.000 0.460 104 Y N -0.119 120.045 120.300 -0.227 0.000 2.333 104 Y HA -0.191 4.359 4.550 0.000 0.000 0.290 104 Y C 2.317 178.214 175.900 -0.004 0.000 1.144 104 Y CA 1.504 59.561 58.100 -0.073 0.000 1.228 104 Y CB -0.279 38.150 38.460 -0.052 0.000 0.985 104 Y HN 0.701 nan 8.280 nan 0.000 0.542 105 S N -1.293 114.476 115.700 0.115 0.000 2.470 105 S HA -0.098 4.372 4.470 0.000 0.000 0.225 105 S C 1.670 176.446 174.600 0.293 0.000 1.006 105 S CA 0.445 58.742 58.200 0.163 0.000 0.934 105 S CB -0.439 62.837 63.200 0.127 0.000 0.778 105 S HN 0.401 nan 8.310 nan 0.000 0.517 106 W N 1.302 122.640 121.300 0.064 0.000 2.444 106 W HA 0.246 4.905 4.660 -0.001 0.000 0.308 106 W C 1.944 178.480 176.519 0.029 0.000 1.183 106 W CA -0.636 56.733 57.345 0.040 0.000 1.340 106 W CB -1.583 27.897 29.460 0.034 0.000 1.138 106 W HN 0.288 nan 8.180 nan 0.000 0.510 107 I N 0.785 121.500 120.570 0.241 0.000 2.068 107 I HA -0.343 3.827 4.170 0.000 0.000 0.238 107 I C 2.434 178.610 176.117 0.097 0.000 1.046 107 I CA 1.702 63.063 61.300 0.102 0.000 1.306 107 I CB -1.391 36.580 38.000 -0.049 0.000 1.023 107 I HN -0.153 nan 8.210 nan 0.000 0.399 108 I N 0.197 120.822 120.570 0.092 0.000 2.113 108 I HA -0.387 3.783 4.170 0.000 0.000 0.242 108 I C 2.233 178.415 176.117 0.109 0.000 1.064 108 I CA 1.643 62.995 61.300 0.087 0.000 1.320 108 I CB -0.694 37.361 38.000 0.092 0.000 1.028 108 I HN 0.338 nan 8.210 nan 0.000 0.406 109 N N 1.055 119.838 118.700 0.139 0.000 2.205 109 N HA -0.130 4.610 4.740 0.000 0.000 0.186 109 N C 1.811 177.414 175.510 0.155 0.000 1.015 109 N CA 1.571 54.705 53.050 0.139 0.000 0.862 109 N CB -0.536 38.038 38.487 0.145 0.000 0.986 109 N HN 0.498 nan 8.380 nan 0.000 0.429 110 G N 0.862 109.748 108.800 0.144 0.000 2.394 110 G HA2 -0.114 3.846 3.960 0.000 0.000 0.214 110 G HA3 -0.114 3.846 3.960 0.000 0.000 0.214 110 G C 1.678 176.700 174.900 0.204 0.000 1.176 110 G CA 0.296 45.482 45.100 0.144 0.000 0.786 110 G HN 0.267 nan 8.290 nan 0.000 0.533 111 I N 0.820 121.478 120.570 0.147 0.000 2.151 111 I HA -0.192 3.978 4.170 0.000 0.000 0.243 111 I C 2.697 178.891 176.117 0.128 0.000 1.080 111 I CA 1.241 62.615 61.300 0.125 0.000 1.339 111 I CB -0.156 37.891 38.000 0.079 0.000 1.039 111 I HN 0.121 nan 8.210 nan 0.000 0.409 112 E N -0.233 120.043 120.200 0.127 0.000 2.150 112 E HA -0.246 4.104 4.350 0.000 0.000 0.193 112 E C 1.786 178.445 176.600 0.099 0.000 0.985 112 E CA 1.167 57.621 56.400 0.091 0.000 0.814 112 E CB -0.266 29.483 29.700 0.082 0.000 0.752 112 E HN 0.666 nan 8.360 nan 0.000 0.466 113 W N 1.638 122.936 121.300 -0.004 0.000 2.381 113 W HA -0.130 4.531 4.660 0.001 0.000 0.301 113 W C 2.355 178.853 176.519 -0.035 0.000 1.205 113 W CA 2.139 59.474 57.345 -0.016 0.000 1.285 113 W CB -0.153 29.301 29.460 -0.010 0.000 1.133 113 W HN 0.030 nan 8.180 nan 0.000 0.521 114 A N 0.426 123.426 122.820 0.301 0.000 1.930 114 A HA -0.162 4.158 4.320 0.000 0.000 0.217 114 A C 1.892 179.384 177.584 -0.152 0.000 1.175 114 A CA 1.896 53.973 52.037 0.067 0.000 0.627 114 A CB -0.957 18.176 19.000 0.221 0.000 0.815 114 A HN 0.408 nan 8.150 nan 0.000 0.443 115 I N -0.093 120.425 120.570 -0.086 0.000 2.179 115 I HA -0.258 3.912 4.170 0.000 0.000 0.242 115 I C 2.845 178.848 176.117 -0.190 0.000 1.088 115 I CA 1.248 62.486 61.300 -0.104 0.000 1.357 115 I CB -0.261 37.706 38.000 -0.055 0.000 1.051 115 I HN 0.307 nan 8.210 nan 0.000 0.409 116 A N 0.030 122.697 122.820 -0.255 0.000 2.067 116 A HA -0.085 4.235 4.320 0.000 0.000 0.219 116 A C 1.714 179.064 177.584 -0.389 0.000 1.158 116 A CA 1.304 53.170 52.037 -0.285 0.000 0.661 116 A CB -0.462 18.368 19.000 -0.284 0.000 0.801 116 A HN 0.482 nan 8.150 nan 0.000 0.452 117 N N 0.389 118.738 118.700 -0.585 0.000 2.234 117 N HA 0.021 4.761 4.740 0.000 0.000 0.227 117 N C -0.712 174.514 175.510 -0.474 0.000 1.151 117 N CA -0.155 52.490 53.050 -0.674 0.000 0.865 117 N CB 0.187 37.915 38.487 -1.265 0.000 1.066 117 N HN 0.286 nan 8.380 nan 0.000 0.515 118 N N 1.486 119.990 118.700 -0.327 0.000 2.714 118 N HA -0.146 4.594 4.740 0.000 0.000 0.253 118 N C -0.302 175.107 175.510 -0.170 0.000 1.024 118 N CA 0.821 53.752 53.050 -0.199 0.000 0.726 118 N CB -0.634 37.765 38.487 -0.148 0.000 0.908 118 N HN 0.353 nan 8.380 nan 0.000 0.542 119 M N -0.108 119.391 119.600 -0.170 0.000 2.241 119 M HA 0.110 4.590 4.480 0.000 0.000 0.335 119 M C 1.483 177.770 176.300 -0.021 0.000 1.122 119 M CA 0.208 55.458 55.300 -0.084 0.000 1.164 119 M CB 0.453 33.042 32.600 -0.018 0.000 1.459 119 M HN -0.024 nan 8.290 nan 0.000 0.461 120 D N 0.695 121.107 120.400 0.020 0.000 2.262 120 D HA 0.130 4.770 4.640 0.000 0.000 0.212 120 D C 0.140 176.471 176.300 0.051 0.000 0.964 120 D CA 0.969 54.990 54.000 0.035 0.000 0.875 120 D CB 0.651 41.480 40.800 0.048 0.000 0.996 120 D HN 0.287 nan 8.370 nan 0.000 0.497 121 V N 1.327 121.280 119.914 0.065 0.000 2.735 121 V HA 0.455 4.575 4.120 0.000 0.000 0.310 121 V C -0.256 175.889 176.094 0.085 0.000 1.061 121 V CA -0.767 61.577 62.300 0.073 0.000 0.913 121 V CB 2.932 34.800 31.823 0.076 0.000 1.005 121 V HN -0.108 nan 8.190 nan 0.000 0.428 122 I N 2.949 123.569 120.570 0.082 0.000 2.545 122 I HA 0.448 4.619 4.170 0.000 0.000 0.292 122 I C -0.698 175.471 176.117 0.087 0.000 1.040 122 I CA -0.467 60.891 61.300 0.095 0.000 1.068 122 I CB 2.247 40.301 38.000 0.091 0.000 1.251 122 I HN 0.717 nan 8.210 nan 0.000 0.424 123 N N 6.657 125.411 118.700 0.090 0.000 2.372 123 N HA 0.582 5.323 4.740 0.000 0.000 0.285 123 N C -1.369 174.192 175.510 0.085 0.000 1.008 123 N CA -0.459 52.639 53.050 0.081 0.000 0.880 123 N CB 1.291 39.821 38.487 0.071 0.000 1.239 123 N HN 0.469 nan 8.380 nan 0.000 0.484 124 M N 2.384 122.033 119.600 0.083 0.000 1.999 124 M HA 0.224 4.705 4.480 0.000 0.000 0.299 124 M C -0.638 175.717 176.300 0.091 0.000 0.900 124 M CA -0.405 54.945 55.300 0.083 0.000 0.904 124 M CB 1.547 34.188 32.600 0.069 0.000 1.477 124 M HN 0.421 nan 8.290 nan 0.000 0.403 125 S N 4.448 120.221 115.700 0.122 0.000 2.979 125 S HA 0.479 4.949 4.470 0.000 0.000 0.210 125 S C -0.526 174.176 174.600 0.171 0.000 1.364 125 S CA -0.521 57.774 58.200 0.158 0.000 1.208 125 S CB -0.623 62.701 63.200 0.206 0.000 1.167 125 S HN 0.560 nan 8.310 nan 0.000 0.519 126 L N -2.086 119.193 121.223 0.093 0.000 2.510 126 L HA 1.116 5.456 4.340 0.000 0.000 0.252 126 L C -0.251 176.636 176.870 0.028 0.000 1.091 126 L CA -0.948 53.921 54.840 0.048 0.000 0.888 126 L CB 0.891 42.978 42.059 0.047 0.000 1.507 126 L HN 0.120 nan 8.230 nan 0.000 0.407 127 G N -2.003 106.810 108.800 0.022 0.000 2.384 127 G HA2 0.599 4.559 3.960 0.000 0.000 0.300 127 G HA3 0.599 4.559 3.960 0.000 0.000 0.300 127 G C -1.395 173.565 174.900 0.100 0.000 1.582 127 G CA -0.054 45.073 45.100 0.045 0.000 0.875 127 G HN 1.096 nan 8.290 nan 0.000 0.628 128 G N -0.308 108.609 108.800 0.194 0.000 2.642 128 G HA2 0.826 4.786 3.960 0.000 0.000 0.293 128 G HA3 0.826 4.786 3.960 0.000 0.000 0.293 128 G C -1.744 173.302 174.900 0.243 0.000 1.341 128 G CA -0.954 44.281 45.100 0.225 0.000 0.916 128 G HN 0.462 nan 8.290 nan 0.000 0.474 129 P HA 0.063 nan 4.420 nan 0.000 0.227 129 P C 0.569 178.019 177.300 0.250 0.000 1.161 129 P CA 0.391 63.599 63.100 0.180 0.000 0.788 129 P CB 0.427 32.174 31.700 0.078 0.000 0.822 130 S N -0.813 114.938 115.700 0.084 0.000 2.537 130 S HA 0.725 5.195 4.470 0.000 0.000 0.301 130 S C 0.382 174.708 174.600 -0.455 0.000 1.092 130 S CA -0.674 57.422 58.200 -0.173 0.000 1.048 130 S CB 2.147 65.241 63.200 -0.176 0.000 1.053 130 S HN 0.137 nan 8.310 nan 0.000 0.501 131 G N 0.534 108.695 108.800 -1.064 0.000 2.753 131 G HA2 0.780 4.740 3.960 0.000 0.000 0.285 131 G HA3 0.780 4.740 3.960 0.000 0.000 0.285 131 G C -0.602 174.158 174.900 -0.233 0.000 1.344 131 G CA -0.527 44.086 45.100 -0.811 0.000 1.050 131 G HN 1.500 nan 8.290 nan 0.000 0.532 132 S N -2.933 112.801 115.700 0.056 0.000 2.588 132 S HA 0.599 5.070 4.470 0.000 0.000 0.269 132 S C 0.861 175.515 174.600 0.091 0.000 1.157 132 S CA 0.434 58.668 58.200 0.058 0.000 0.824 132 S CB 1.240 64.477 63.200 0.061 0.000 1.126 132 S HN 1.592 nan 8.310 nan 0.000 0.464 133 A N 1.570 124.412 122.820 0.037 0.000 1.902 133 A HA 0.255 4.575 4.320 0.000 0.000 0.217 133 A C 2.334 179.915 177.584 -0.005 0.000 1.181 133 A CA 2.195 54.238 52.037 0.011 0.000 0.623 133 A CB -1.657 17.345 19.000 0.004 0.000 0.818 133 A HN 1.651 nan 8.150 nan 0.000 0.443 134 A N -0.470 122.364 122.820 0.022 0.000 1.858 134 A HA -0.068 4.252 4.320 0.000 0.000 0.216 134 A C 2.202 179.798 177.584 0.020 0.000 1.190 134 A CA 1.711 53.762 52.037 0.024 0.000 0.617 134 A CB -0.750 18.278 19.000 0.047 0.000 0.827 134 A HN 0.693 nan 8.150 nan 0.000 0.443 135 L N -0.185 121.083 121.223 0.075 0.000 2.012 135 L HA -0.197 4.143 4.340 0.000 0.000 0.210 135 L C 2.441 179.269 176.870 -0.070 0.000 1.073 135 L CA 2.618 57.501 54.840 0.072 0.000 0.748 135 L CB -0.343 41.823 42.059 0.179 0.000 0.891 135 L HN 0.451 nan 8.230 nan 0.000 0.431 136 K N -0.797 119.445 120.400 -0.263 0.000 2.097 136 K HA -0.189 4.131 4.320 0.000 0.000 0.206 136 K C 1.963 178.339 176.600 -0.372 0.000 1.049 136 K CA 1.270 57.081 56.287 -0.792 0.000 0.933 136 K CB -0.214 31.705 32.500 -0.969 0.000 0.717 136 K HN 0.494 nan 8.250 nan 0.000 0.442 137 A N 0.975 123.682 122.820 -0.190 0.000 1.930 137 A HA -0.081 4.240 4.320 0.000 0.000 0.217 137 A C 2.259 179.797 177.584 -0.077 0.000 1.175 137 A CA 1.683 53.656 52.037 -0.107 0.000 0.627 137 A CB -0.659 18.307 19.000 -0.058 0.000 0.815 137 A HN 0.462 nan 8.150 nan 0.000 0.443 138 A N -0.352 122.430 122.820 -0.062 0.000 1.841 138 A HA -0.094 4.226 4.320 0.000 0.000 0.216 138 A C 2.157 179.726 177.584 -0.025 0.000 1.199 138 A CA 2.092 54.115 52.037 -0.024 0.000 0.621 138 A CB -1.170 17.831 19.000 0.001 0.000 0.835 138 A HN 0.516 nan 8.150 nan 0.000 0.445 139 V N 0.519 120.408 119.914 -0.042 0.000 2.759 139 V HA -0.177 3.943 4.120 0.000 0.000 0.256 139 V C 1.851 177.927 176.094 -0.030 0.000 1.080 139 V CA 2.094 64.384 62.300 -0.016 0.000 1.101 139 V CB -0.907 30.920 31.823 0.007 0.000 0.698 139 V HN 0.469 nan 8.190 nan 0.000 0.477 140 D N 0.020 120.378 120.400 -0.071 0.000 2.183 140 D HA -0.118 4.522 4.640 0.000 0.000 0.203 140 D C 2.175 178.455 176.300 -0.034 0.000 0.969 140 D CA 1.020 54.985 54.000 -0.059 0.000 0.842 140 D CB -0.068 40.679 40.800 -0.088 0.000 0.957 140 D HN 0.396 nan 8.370 nan 0.000 0.484 141 K N 0.248 120.629 120.400 -0.030 0.000 2.243 141 K HA 0.097 4.417 4.320 0.000 0.000 0.201 141 K C 1.887 178.479 176.600 -0.014 0.000 1.051 141 K CA 0.606 56.881 56.287 -0.021 0.000 0.970 141 K CB 0.171 32.660 32.500 -0.019 0.000 0.755 141 K HN -0.006 nan 8.250 nan 0.000 0.465 142 A N 0.863 123.678 122.820 -0.007 0.000 1.851 142 A HA -0.134 4.186 4.320 0.000 0.000 0.216 142 A C 2.177 179.763 177.584 0.002 0.000 1.195 142 A CA 1.780 53.818 52.037 0.002 0.000 0.622 142 A CB -0.878 18.131 19.000 0.016 0.000 0.831 142 A HN 0.130 nan 8.150 nan 0.000 0.444 143 V N -0.044 119.873 119.914 0.004 0.000 2.332 143 V HA -0.285 3.836 4.120 0.000 0.000 0.248 143 V C 3.058 179.151 176.094 -0.001 0.000 1.055 143 V CA 2.115 64.419 62.300 0.006 0.000 1.038 143 V CB -1.301 30.527 31.823 0.008 0.000 0.651 143 V HN 0.644 nan 8.190 nan 0.000 0.450 144 A N -0.630 122.186 122.820 -0.008 0.000 1.933 144 A HA -0.201 4.119 4.320 0.000 0.000 0.218 144 A C 2.435 180.013 177.584 -0.010 0.000 1.175 144 A CA 2.099 54.130 52.037 -0.010 0.000 0.628 144 A CB -0.681 18.311 19.000 -0.014 0.000 0.814 144 A HN 0.503 nan 8.150 nan 0.000 0.444 145 S N -1.737 113.956 115.700 -0.012 0.000 2.469 145 S HA 0.200 4.670 4.470 0.000 0.000 0.238 145 S C 1.540 176.135 174.600 -0.009 0.000 0.998 145 S CA 1.299 59.490 58.200 -0.015 0.000 0.957 145 S CB -0.204 62.983 63.200 -0.022 0.000 0.764 145 S HN 1.688 nan 8.310 nan 0.000 0.514 146 G N 0.307 109.106 108.800 -0.001 0.000 2.176 146 G HA2 -0.231 3.729 3.960 0.000 0.000 0.232 146 G HA3 -0.231 3.729 3.960 0.000 0.000 0.232 146 G C 0.075 174.986 174.900 0.018 0.000 0.986 146 G CA -0.066 45.040 45.100 0.009 0.000 0.643 146 G HN 0.454 nan 8.290 nan 0.000 0.522 147 V N 1.136 121.059 119.914 0.015 0.000 2.572 147 V HA 0.474 4.594 4.120 0.000 0.000 0.291 147 V C 1.349 177.465 176.094 0.038 0.000 1.039 147 V CA -0.714 61.602 62.300 0.025 0.000 1.055 147 V CB 1.559 33.395 31.823 0.021 0.000 0.969 147 V HN 0.279 nan 8.190 nan 0.000 0.482 148 V N 5.400 125.344 119.914 0.050 0.000 2.555 148 V HA 0.208 4.328 4.120 0.000 0.000 0.286 148 V C 0.213 176.341 176.094 0.057 0.000 1.044 148 V CA -0.089 62.245 62.300 0.057 0.000 1.026 148 V CB 1.332 33.196 31.823 0.069 0.000 0.981 148 V HN 0.663 nan 8.190 nan 0.000 0.480 149 V N 5.781 125.728 119.914 0.056 0.000 2.448 149 V HA 0.588 4.708 4.120 0.000 0.000 0.295 149 V C -0.236 175.895 176.094 0.063 0.000 1.025 149 V CA -0.455 61.882 62.300 0.060 0.000 0.859 149 V CB 1.817 33.674 31.823 0.058 0.000 0.988 149 V HN 0.623 nan 8.190 nan 0.000 0.431 150 V N 2.780 122.734 119.914 0.067 0.000 2.876 150 V HA 1.027 5.147 4.120 0.000 0.000 0.312 150 V C -0.056 176.077 176.094 0.066 0.000 1.085 150 V CA -0.462 61.877 62.300 0.065 0.000 0.945 150 V CB 1.871 33.735 31.823 0.069 0.000 1.017 150 V HN 1.168 nan 8.190 nan 0.000 0.428 151 A N 2.007 124.863 122.820 0.059 0.000 2.599 151 A HA 0.875 5.195 4.320 0.000 0.000 0.294 151 A C -0.462 177.149 177.584 0.044 0.000 1.055 151 A CA -0.118 51.953 52.037 0.056 0.000 0.683 151 A CB 1.111 20.142 19.000 0.052 0.000 1.278 151 A HN 1.898 nan 8.150 nan 0.000 0.412 152 A N 0.555 123.407 122.820 0.054 0.000 2.498 152 A HA 0.532 4.852 4.320 0.000 0.000 0.239 152 A C 1.438 179.031 177.584 0.014 0.000 1.068 152 A CA 0.623 52.691 52.037 0.052 0.000 0.766 152 A CB -0.067 18.978 19.000 0.076 0.000 1.003 152 A HN 2.332 nan 8.150 nan 0.000 0.497 153 A N 2.133 124.956 122.820 0.005 0.000 1.898 153 A HA 0.458 4.778 4.320 0.000 0.000 0.216 153 A C 1.434 178.990 177.584 -0.046 0.000 1.181 153 A CA 1.773 53.785 52.037 -0.043 0.000 0.620 153 A CB -0.688 18.278 19.000 -0.056 0.000 0.819 153 A HN 2.764 nan 8.150 nan 0.000 0.442 154 G N -2.214 106.587 108.800 0.002 0.000 2.340 154 G HA2 0.165 4.126 3.960 0.000 0.000 0.527 154 G HA3 0.165 4.126 3.960 0.000 0.000 0.527 154 G C -0.954 173.984 174.900 0.063 0.000 1.381 154 G CA -0.231 44.876 45.100 0.010 0.000 1.001 154 G HN 0.107 nan 8.290 nan 0.000 0.626 155 N N 0.461 119.202 118.700 0.068 0.000 2.389 155 N HA 0.169 4.909 4.740 0.000 0.000 0.260 155 N C 0.287 175.872 175.510 0.126 0.000 1.191 155 N CA -0.097 53.047 53.050 0.156 0.000 0.885 155 N CB 0.928 39.450 38.487 0.057 0.000 1.162 155 N HN 0.543 nan 8.380 nan 0.000 0.512 156 E N 0.281 120.520 120.200 0.065 0.000 2.349 156 E HA 0.191 4.542 4.350 0.000 0.000 0.201 156 E C 1.426 178.053 176.600 0.046 0.000 1.087 156 E CA -0.420 56.009 56.400 0.048 0.000 1.128 156 E CB -0.451 29.259 29.700 0.017 0.000 1.188 156 E HN 0.329 nan 8.360 nan 0.000 0.445 157 G N 2.164 111.002 108.800 0.063 0.000 2.582 157 G HA2 -0.372 3.589 3.960 0.000 0.000 0.369 157 G HA3 -0.372 3.589 3.960 0.000 0.000 0.369 157 G C 0.520 175.436 174.900 0.027 0.000 1.370 157 G CA 1.196 46.316 45.100 0.034 0.000 0.955 157 G HN 0.487 nan 8.290 nan 0.000 0.525 158 T N -3.687 110.904 114.554 0.061 0.000 2.936 158 T HA 0.648 4.998 4.350 0.000 0.000 0.282 158 T C 0.170 174.917 174.700 0.078 0.000 1.003 158 T CA 0.670 62.825 62.100 0.091 0.000 1.005 158 T CB 1.965 70.947 68.868 0.190 0.000 1.097 158 T HN 2.248 nan 8.240 nan 0.000 0.532 159 S N 0.241 115.997 115.700 0.092 0.000 2.828 159 S HA 0.515 4.985 4.470 0.000 0.000 0.149 159 S C 0.523 175.168 174.600 0.075 0.000 0.924 159 S CA 0.616 58.857 58.200 0.068 0.000 1.044 159 S CB -0.672 62.556 63.200 0.047 0.000 1.595 159 S HN 2.311 nan 8.310 nan 0.000 0.454 160 G N 3.092 111.934 108.800 0.070 0.000 2.552 160 G HA2 -0.252 3.709 3.960 0.000 0.000 0.267 160 G HA3 -0.252 3.709 3.960 0.000 0.000 0.267 160 G C 0.485 175.410 174.900 0.042 0.000 1.174 160 G CA 0.569 45.698 45.100 0.047 0.000 0.955 160 G HN 2.100 nan 8.290 nan 0.000 0.546 161 S N -0.626 115.085 115.700 0.019 0.000 3.009 161 S HA 0.611 5.081 4.470 0.000 0.000 0.254 161 S C 0.458 175.125 174.600 0.112 0.000 1.004 161 S CA 1.043 59.182 58.200 -0.100 0.000 1.119 161 S CB 0.205 63.272 63.200 -0.222 0.000 1.075 161 S HN 2.145 nan 8.310 nan 0.000 0.618 162 S N 1.586 117.388 115.700 0.171 0.000 2.652 162 S HA 0.689 5.159 4.470 0.000 0.000 0.270 162 S C 0.117 174.846 174.600 0.214 0.000 1.243 162 S CA -0.258 58.044 58.200 0.169 0.000 0.999 162 S CB 1.406 64.654 63.200 0.081 0.000 0.973 162 S HN 0.482 nan 8.310 nan 0.000 0.544 163 S N 0.094 115.838 115.700 0.073 0.000 2.585 163 S HA 0.517 4.988 4.470 0.000 0.000 0.277 163 S C 0.639 175.172 174.600 -0.110 0.000 1.241 163 S CA -0.042 58.080 58.200 -0.129 0.000 1.041 163 S CB 0.781 63.869 63.200 -0.187 0.000 0.987 163 S HN 1.091 nan 8.310 nan 0.000 0.512 164 T N 0.343 114.795 114.554 -0.170 0.000 3.170 164 T HA 0.269 4.619 4.350 0.000 0.000 0.288 164 T C -0.033 174.585 174.700 -0.136 0.000 0.992 164 T CA -0.252 61.782 62.100 -0.110 0.000 0.909 164 T CB -0.256 68.570 68.868 -0.071 0.000 1.133 164 T HN 0.369 nan 8.240 nan 0.000 0.530 165 V N 2.637 122.428 119.914 -0.205 0.000 2.479 165 V HA 0.552 4.672 4.120 0.000 0.000 0.281 165 V C 1.319 177.249 176.094 -0.274 0.000 1.031 165 V CA -0.087 62.073 62.300 -0.233 0.000 1.038 165 V CB 0.394 32.045 31.823 -0.287 0.000 0.981 165 V HN 0.628 nan 8.190 nan 0.000 0.478 166 G N 3.769 112.440 108.800 -0.214 0.000 2.537 166 G HA2 0.487 4.447 3.960 0.000 0.000 0.297 166 G HA3 0.487 4.447 3.960 0.000 0.000 0.297 166 G C -1.223 173.468 174.900 -0.349 0.000 1.310 166 G CA -0.469 44.525 45.100 -0.178 0.000 1.027 166 G HN 0.519 nan 8.290 nan 0.000 0.505 167 Y N -0.474 119.767 120.300 -0.098 0.000 2.387 167 Y HA 0.358 4.909 4.550 0.000 0.000 0.330 167 Y C -1.234 174.622 175.900 -0.072 0.000 1.133 167 Y CA -1.998 56.011 58.100 -0.152 0.000 1.152 167 Y CB 2.427 40.812 38.460 -0.126 0.000 1.215 167 Y HN 0.292 nan 8.280 nan 0.000 0.466 168 P HA 0.053 nan 4.420 nan 0.000 0.249 168 P C 1.153 178.472 177.300 0.031 0.000 1.229 168 P CA 0.626 63.824 63.100 0.163 0.000 0.788 168 P CB 0.169 32.023 31.700 0.256 0.000 1.072 169 G N 0.435 109.183 108.800 -0.086 0.000 2.598 169 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 169 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 169 G C 1.587 176.369 174.900 -0.197 0.000 1.131 169 G CA 0.206 45.249 45.100 -0.094 0.000 0.785 169 G HN 0.250 nan 8.290 nan 0.000 0.539 170 K N -0.616 119.518 120.400 -0.443 0.000 2.103 170 K HA -0.011 4.310 4.320 0.000 0.000 0.204 170 K C 0.019 176.450 176.600 -0.282 0.000 1.052 170 K CA 0.019 55.989 56.287 -0.528 0.000 0.945 170 K CB -0.153 31.695 32.500 -1.086 0.000 0.722 170 K HN 0.290 nan 8.250 nan 0.000 0.443 171 Y N 1.706 121.958 120.300 -0.079 0.000 2.805 171 Y HA -0.035 4.515 4.550 0.000 0.000 0.331 171 Y C -1.552 174.345 175.900 -0.005 0.000 1.241 171 Y CA -2.036 56.075 58.100 0.018 0.000 1.546 171 Y CB -0.035 38.469 38.460 0.074 0.000 1.248 171 Y HN 0.210 nan 8.280 nan 0.000 0.559 172 P HA -0.155 nan 4.420 nan 0.000 0.228 172 P C 1.171 178.517 177.300 0.077 0.000 1.151 172 P CA 1.671 64.824 63.100 0.087 0.000 0.770 172 P CB 0.178 31.921 31.700 0.072 0.000 0.786 173 S N -1.857 113.901 115.700 0.098 0.000 2.593 173 S HA 0.092 4.562 4.470 0.000 0.000 0.217 173 S C 0.604 175.244 174.600 0.066 0.000 0.966 173 S CA -0.210 58.027 58.200 0.062 0.000 0.914 173 S CB -0.553 62.669 63.200 0.037 0.000 0.776 173 S HN -0.115 nan 8.310 nan 0.000 0.523 174 V N 2.655 122.621 119.914 0.087 0.000 2.459 174 V HA 0.445 4.565 4.120 0.000 0.000 0.295 174 V C -0.119 176.006 176.094 0.053 0.000 1.029 174 V CA -1.059 61.288 62.300 0.079 0.000 0.874 174 V CB 1.681 33.572 31.823 0.113 0.000 0.985 174 V HN 0.420 nan 8.190 nan 0.000 0.438 175 I N 4.333 124.931 120.570 0.047 0.000 2.533 175 I HA 0.385 4.556 4.170 0.000 0.000 0.284 175 I C 0.656 176.791 176.117 0.029 0.000 1.109 175 I CA 0.236 61.559 61.300 0.037 0.000 1.412 175 I CB 0.891 38.918 38.000 0.045 0.000 1.396 175 I HN 0.666 nan 8.210 nan 0.000 0.543 176 A N 7.212 130.037 122.820 0.009 0.000 2.271 176 A HA 0.655 4.975 4.320 0.000 0.000 0.317 176 A C -0.462 177.121 177.584 -0.001 0.000 1.245 176 A CA -0.485 51.547 52.037 -0.008 0.000 0.857 176 A CB 0.894 19.863 19.000 -0.051 0.000 1.175 176 A HN 0.486 nan 8.150 nan 0.000 0.512 177 V N 2.818 122.741 119.914 0.015 0.000 2.394 177 V HA 0.663 4.783 4.120 0.000 0.000 0.282 177 V C 1.007 177.111 176.094 0.016 0.000 1.031 177 V CA 0.021 62.338 62.300 0.028 0.000 0.881 177 V CB 1.217 33.075 31.823 0.057 0.000 0.982 177 V HN 1.070 nan 8.190 nan 0.000 0.451 178 G N 2.620 111.421 108.800 0.000 0.000 2.613 178 G HA2 0.792 4.752 3.960 0.000 0.000 0.303 178 G HA3 0.792 4.752 3.960 0.000 0.000 0.303 178 G C -0.715 174.184 174.900 -0.003 0.000 1.312 178 G CA -0.271 44.816 45.100 -0.023 0.000 1.036 178 G HN 1.130 nan 8.290 nan 0.000 0.513 179 A N -1.057 121.743 122.820 -0.034 0.000 2.393 179 A HA 0.761 5.081 4.320 0.000 0.000 0.306 179 A C -0.352 177.197 177.584 -0.058 0.000 1.050 179 A CA -0.359 51.673 52.037 -0.007 0.000 0.724 179 A CB 1.647 20.709 19.000 0.104 0.000 1.248 179 A HN 1.894 nan 8.150 nan 0.000 0.424 180 V N -0.379 119.541 119.914 0.009 0.000 3.113 180 V HA 0.880 5.000 4.120 0.000 0.000 0.316 180 V C -0.484 175.667 176.094 0.095 0.000 1.125 180 V CA -0.744 61.583 62.300 0.045 0.000 1.026 180 V CB 1.745 33.633 31.823 0.107 0.000 1.080 180 V HN 0.968 nan 8.190 nan 0.000 0.444 181 D N 0.469 120.924 120.400 0.091 0.000 2.529 181 D HA 0.326 4.966 4.640 0.000 0.000 0.273 181 D C 1.305 177.656 176.300 0.084 0.000 1.197 181 D CA 0.064 54.124 54.000 0.100 0.000 1.070 181 D CB 0.739 41.555 40.800 0.027 0.000 1.134 181 D HN 0.774 nan 8.370 nan 0.000 0.590 182 S N -1.433 114.184 115.700 -0.140 0.000 2.500 182 S HA -0.107 4.363 4.470 0.000 0.000 0.239 182 S C 1.229 175.773 174.600 -0.094 0.000 0.989 182 S CA 0.603 58.611 58.200 -0.319 0.000 0.951 182 S CB -0.544 62.186 63.200 -0.784 0.000 0.759 182 S HN 0.338 nan 8.310 nan 0.000 0.523 183 S N 1.662 117.338 115.700 -0.041 0.000 2.554 183 S HA 0.267 4.738 4.470 0.000 0.000 0.226 183 S C 0.079 174.695 174.600 0.026 0.000 0.980 183 S CA -0.374 57.819 58.200 -0.012 0.000 0.939 183 S CB -0.168 63.023 63.200 -0.016 0.000 0.832 183 S HN 0.547 nan 8.310 nan 0.000 0.486 184 N N 1.266 120.002 118.700 0.059 0.000 2.753 184 N HA -0.168 4.572 4.740 0.000 0.000 0.251 184 N C -0.220 175.373 175.510 0.139 0.000 1.097 184 N CA 0.737 53.842 53.050 0.092 0.000 0.786 184 N CB -1.095 37.426 38.487 0.058 0.000 1.137 184 N HN 0.492 nan 8.380 nan 0.000 0.566 185 Q N 0.908 120.771 119.800 0.105 0.000 2.261 185 Q HA 0.252 4.592 4.340 0.000 0.000 0.252 185 Q C 0.489 176.548 176.000 0.099 0.000 0.915 185 Q CA -0.620 55.260 55.803 0.128 0.000 0.915 185 Q CB 0.849 29.618 28.738 0.052 0.000 1.204 185 Q HN 0.338 nan 8.270 nan 0.000 0.421 186 R N 2.021 122.565 120.500 0.074 0.000 2.537 186 R HA 0.450 4.790 4.340 0.000 0.000 0.280 186 R C -0.587 175.586 176.300 -0.212 0.000 1.058 186 R CA -0.140 55.847 56.100 -0.188 0.000 1.057 186 R CB 0.474 30.454 30.300 -0.533 0.000 0.973 186 R HN 0.557 nan 8.270 nan 0.000 0.438 187 A N 2.939 125.570 122.820 -0.315 0.000 2.483 187 A HA 0.082 4.403 4.320 0.000 0.000 0.238 187 A C 1.316 178.503 177.584 -0.660 0.000 1.070 187 A CA 0.077 51.782 52.037 -0.554 0.000 0.770 187 A CB 0.326 18.765 19.000 -0.936 0.000 1.008 187 A HN 1.015 nan 8.150 nan 0.000 0.497 188 S N 1.281 116.670 115.700 -0.519 0.000 2.383 188 S HA -0.184 4.286 4.470 0.000 0.000 0.227 188 S C 1.257 175.696 174.600 -0.269 0.000 1.026 188 S CA 1.694 59.728 58.200 -0.277 0.000 0.981 188 S CB -0.765 62.381 63.200 -0.089 0.000 0.818 188 S HN 1.005 nan 8.310 nan 0.000 0.472 189 F N 1.973 121.923 119.950 -0.001 0.000 2.748 189 F HA 0.434 4.961 4.527 0.001 0.000 0.299 189 F C 1.047 176.837 175.800 -0.017 0.000 1.154 189 F CA -0.513 57.484 58.000 -0.006 0.000 1.446 189 F CB -1.089 37.907 39.000 -0.007 0.000 1.112 189 F HN 0.071 nan 8.300 nan 0.000 0.584 190 S N 1.032 116.543 115.700 -0.314 0.000 2.533 190 S HA 0.200 4.670 4.470 0.000 0.000 0.282 190 S C 0.499 175.051 174.600 -0.080 0.000 1.304 190 S CA -0.521 57.594 58.200 -0.141 0.000 1.063 190 S CB 0.175 63.209 63.200 -0.277 0.000 0.881 190 S HN 0.334 nan 8.310 nan 0.000 0.493 191 S N 2.575 118.244 115.700 -0.052 0.000 2.585 191 S HA 0.431 4.901 4.470 0.000 0.000 0.273 191 S C 0.046 174.525 174.600 -0.201 0.000 1.339 191 S CA -0.453 57.685 58.200 -0.104 0.000 1.028 191 S CB 0.999 64.139 63.200 -0.101 0.000 0.906 191 S HN 0.850 nan 8.310 nan 0.000 0.528 192 V N -0.775 118.959 119.914 -0.299 0.000 3.102 192 V HA 1.094 5.214 4.120 0.000 0.000 0.312 192 V C 0.043 175.608 176.094 -0.882 0.000 1.135 192 V CA 0.120 62.083 62.300 -0.561 0.000 1.022 192 V CB 1.263 32.738 31.823 -0.581 0.000 1.056 192 V HN 1.301 nan 8.190 nan 0.000 0.436 193 G N 2.098 110.035 108.800 -1.438 0.000 2.351 193 G HA2 0.263 4.223 3.960 0.000 0.000 0.353 193 G HA3 0.263 4.223 3.960 0.000 0.000 0.353 193 G C -3.100 171.366 174.900 -0.724 0.000 1.358 193 G CA 0.018 44.235 45.100 -1.472 0.000 0.995 193 G HN 0.636 nan 8.290 nan 0.000 0.611 194 P HA 0.180 nan 4.420 nan 0.000 0.241 194 P C 0.909 178.140 177.300 -0.116 0.000 1.191 194 P CA 0.885 63.913 63.100 -0.119 0.000 0.771 194 P CB 0.277 31.983 31.700 0.010 0.000 0.929 195 E N -0.894 119.204 120.200 -0.170 0.000 2.479 195 E HA 0.112 4.463 4.350 0.000 0.000 0.193 195 E C 0.454 176.979 176.600 -0.125 0.000 1.049 195 E CA -0.072 56.247 56.400 -0.135 0.000 0.870 195 E CB -0.331 29.264 29.700 -0.174 0.000 0.944 195 E HN 0.248 nan 8.360 nan 0.000 0.492 196 L N 1.623 122.758 121.223 -0.146 0.000 2.410 196 L HA 0.014 4.354 4.340 0.000 0.000 0.273 196 L C 0.588 177.428 176.870 -0.049 0.000 1.152 196 L CA -0.019 54.756 54.840 -0.109 0.000 0.855 196 L CB 0.778 42.752 42.059 -0.141 0.000 1.129 196 L HN 0.111 nan 8.230 nan 0.000 0.463 197 D N 2.419 122.805 120.400 -0.023 0.000 2.394 197 D HA 0.070 4.711 4.640 0.000 0.000 0.237 197 D C 0.224 176.539 176.300 0.025 0.000 1.028 197 D CA 1.036 55.039 54.000 0.005 0.000 0.937 197 D CB 0.406 41.214 40.800 0.012 0.000 1.072 197 D HN 0.339 nan 8.370 nan 0.000 0.457 198 V N -1.855 118.077 119.914 0.030 0.000 3.167 198 V HA 0.589 4.709 4.120 0.000 0.000 0.310 198 V C -0.568 175.556 176.094 0.050 0.000 1.207 198 V CA -1.096 61.234 62.300 0.050 0.000 1.059 198 V CB 2.352 34.206 31.823 0.051 0.000 1.079 198 V HN -0.108 nan 8.190 nan 0.000 0.446 199 M N 1.376 121.018 119.600 0.071 0.000 2.598 199 M HA 0.938 5.419 4.480 0.000 0.000 0.317 199 M C -0.116 176.213 176.300 0.048 0.000 1.201 199 M CA -0.451 54.887 55.300 0.063 0.000 0.971 199 M CB 1.532 34.201 32.600 0.114 0.000 1.657 199 M HN 1.249 nan 8.290 nan 0.000 0.470 200 A N 1.777 124.606 122.820 0.014 0.000 2.609 200 A HA 0.878 5.198 4.320 0.000 0.000 0.291 200 A C -2.808 174.691 177.584 -0.142 0.000 1.096 200 A CA -1.423 50.582 52.037 -0.054 0.000 0.684 200 A CB 1.243 20.225 19.000 -0.030 0.000 1.282 200 A HN 0.527 nan 8.150 nan 0.000 0.412 201 P HA 0.258 nan 4.420 nan 0.000 0.264 201 P C 0.578 177.684 177.300 -0.323 0.000 1.229 201 P CA 0.809 63.735 63.100 -0.290 0.000 0.780 201 P CB 0.502 31.929 31.700 -0.456 0.000 0.808 202 G N 2.278 111.073 108.800 -0.009 0.000 3.979 202 G HA2 0.259 4.220 3.960 0.000 0.000 0.287 202 G HA3 0.259 4.220 3.960 0.000 0.000 0.287 202 G C -0.538 174.513 174.900 0.251 0.000 1.011 202 G CA 0.007 45.176 45.100 0.115 0.000 0.818 202 G HN 0.370 nan 8.290 nan 0.000 0.470 203 V N 1.625 121.703 119.914 0.273 0.000 2.409 203 V HA 0.426 4.546 4.120 0.000 0.000 0.291 203 V C 0.271 176.559 176.094 0.323 0.000 1.020 203 V CA -0.555 61.927 62.300 0.304 0.000 0.848 203 V CB 0.926 32.906 31.823 0.262 0.000 0.990 203 V HN 0.566 nan 8.190 nan 0.000 0.430 204 S N 5.039 120.903 115.700 0.273 0.000 3.527 204 S HA -0.133 4.337 4.470 0.000 0.000 0.409 204 S C -0.296 174.490 174.600 0.310 0.000 0.900 204 S CA -0.043 58.312 58.200 0.259 0.000 1.320 204 S CB -1.355 61.974 63.200 0.215 0.000 0.915 204 S HN 0.510 nan 8.310 nan 0.000 0.575 205 I N 1.906 122.649 120.570 0.289 0.000 2.306 205 I HA 0.251 4.421 4.170 0.000 0.000 0.288 205 I C 0.881 177.188 176.117 0.318 0.000 1.036 205 I CA -0.344 61.115 61.300 0.266 0.000 1.221 205 I CB 0.871 39.054 38.000 0.305 0.000 1.385 205 I HN 0.512 nan 8.210 nan 0.000 0.472 206 Q N 3.967 123.881 119.800 0.190 0.000 2.296 206 Q HA 0.303 4.643 4.340 0.000 0.000 0.263 206 Q C -0.077 175.900 176.000 -0.039 0.000 1.026 206 Q CA 0.265 56.145 55.803 0.129 0.000 0.912 206 Q CB 1.752 30.554 28.738 0.106 0.000 1.198 206 Q HN 0.727 nan 8.270 nan 0.000 0.407 207 S N 1.313 116.878 115.700 -0.224 0.000 2.903 207 S HA 0.522 4.992 4.470 0.000 0.000 0.314 207 S C -0.764 173.655 174.600 -0.302 0.000 1.177 207 S CA -0.442 57.496 58.200 -0.438 0.000 0.859 207 S CB 1.245 63.862 63.200 -0.970 0.000 1.265 207 S HN 0.642 nan 8.310 nan 0.000 0.584 208 T N 1.027 115.331 114.554 -0.416 0.000 2.910 208 T HA 0.658 5.008 4.350 0.000 0.000 0.293 208 T C -0.264 174.217 174.700 -0.365 0.000 1.015 208 T CA -0.424 61.332 62.100 -0.574 0.000 1.094 208 T CB 0.024 68.308 68.868 -0.974 0.000 0.968 208 T HN 0.460 nan 8.240 nan 0.000 0.521 209 L N 2.236 123.343 121.223 -0.194 0.000 2.333 209 L HA 0.551 4.892 4.340 0.000 0.000 0.263 209 L C -2.527 174.383 176.870 0.066 0.000 1.014 209 L CA -3.164 51.649 54.840 -0.045 0.000 0.820 209 L CB 2.433 44.471 42.059 -0.035 0.000 1.352 209 L HN 0.415 nan 8.230 nan 0.000 0.421 210 P HA 0.081 nan 4.420 nan 0.000 0.268 210 P C 0.325 177.615 177.300 -0.017 0.000 1.208 210 P CA 0.477 63.606 63.100 0.048 0.000 0.777 210 P CB 0.507 32.233 31.700 0.042 0.000 0.875 211 G N 2.374 111.127 108.800 -0.078 0.000 2.272 211 G HA2 -0.306 3.654 3.960 0.000 0.000 0.280 211 G HA3 -0.306 3.654 3.960 0.000 0.000 0.280 211 G C 0.587 175.340 174.900 -0.246 0.000 1.067 211 G CA 0.281 45.302 45.100 -0.131 0.000 0.902 211 G HN 0.756 nan 8.290 nan 0.000 0.500 212 N N -1.621 116.735 118.700 -0.573 0.000 2.714 212 N HA -0.187 4.554 4.740 0.000 0.000 0.250 212 N C 0.457 175.720 175.510 -0.411 0.000 1.117 212 N CA 2.156 54.731 53.050 -0.792 0.000 0.719 212 N CB -0.796 37.478 38.487 -0.355 0.000 1.081 212 N HN 0.933 nan 8.380 nan 0.000 0.557 213 K N -0.280 119.948 120.400 -0.287 0.000 2.139 213 K HA 0.474 4.794 4.320 0.000 0.000 0.243 213 K C -0.702 175.787 176.600 -0.185 0.000 0.983 213 K CA -0.484 55.770 56.287 -0.054 0.000 0.890 213 K CB 0.912 33.409 32.500 -0.005 0.000 1.090 213 K HN 0.060 nan 8.250 nan 0.000 0.445 214 Y N -1.086 119.253 120.300 0.064 0.000 2.477 214 Y HA 0.593 5.143 4.550 0.001 0.000 0.347 214 Y C 0.356 176.254 175.900 -0.002 0.000 0.981 214 Y CA -0.807 57.309 58.100 0.027 0.000 1.033 214 Y CB 2.609 41.078 38.460 0.016 0.000 1.245 214 Y HN 0.770 nan 8.280 nan 0.000 0.455 215 G N 0.034 108.891 108.800 0.095 0.000 2.608 215 G HA2 0.695 4.656 3.960 0.000 0.000 0.291 215 G HA3 0.695 4.656 3.960 0.000 0.000 0.291 215 G C -1.987 172.936 174.900 0.037 0.000 1.425 215 G CA -0.657 44.468 45.100 0.041 0.000 0.787 215 G HN 0.760 nan 8.290 nan 0.000 0.484 216 A N -0.497 122.353 122.820 0.050 0.000 2.324 216 A HA 0.889 5.209 4.320 0.000 0.000 0.330 216 A C -1.524 176.135 177.584 0.126 0.000 1.165 216 A CA -0.492 51.627 52.037 0.137 0.000 0.813 216 A CB 1.056 20.146 19.000 0.151 0.000 1.197 216 A HN 0.675 nan 8.150 nan 0.000 0.484 217 Y N 0.365 120.666 120.300 0.002 0.000 2.644 217 Y HA 0.499 5.049 4.550 0.001 0.000 0.338 217 Y C -0.193 175.684 175.900 -0.038 0.000 1.119 217 Y CA -1.979 56.028 58.100 -0.156 0.000 1.060 217 Y CB 2.008 40.165 38.460 -0.506 0.000 1.294 217 Y HN 0.713 nan 8.280 nan 0.000 0.472 218 N N 0.023 118.766 118.700 0.071 0.000 2.240 218 N HA 0.729 5.469 4.740 0.000 0.000 0.302 218 N C -0.664 174.754 175.510 -0.153 0.000 1.106 218 N CA -0.432 52.627 53.050 0.015 0.000 0.778 218 N CB 2.582 41.053 38.487 -0.028 0.000 1.431 218 N HN 0.862 nan 8.380 nan 0.000 0.479 219 G N -0.901 107.861 108.800 -0.063 0.000 2.321 219 G HA2 -0.062 3.899 3.960 0.000 0.000 0.339 219 G HA3 -0.062 3.899 3.960 0.000 0.000 0.339 219 G C 0.508 175.530 174.900 0.204 0.000 1.518 219 G CA -0.060 45.000 45.100 -0.066 0.000 0.994 219 G HN 0.485 nan 8.290 nan 0.000 0.668 220 T N -1.708 112.985 114.554 0.231 0.000 2.929 220 T HA -0.033 4.318 4.350 0.000 0.000 0.271 220 T C 2.334 177.122 174.700 0.147 0.000 1.085 220 T CA 2.441 64.654 62.100 0.188 0.000 1.125 220 T CB -0.066 68.887 68.868 0.141 0.000 0.874 220 T HN 0.604 nan 8.240 nan 0.000 0.494 221 S N 1.005 116.794 115.700 0.148 0.000 2.368 221 S HA 0.052 4.522 4.470 0.000 0.000 0.224 221 S C 1.831 176.541 174.600 0.184 0.000 1.029 221 S CA 1.268 59.576 58.200 0.180 0.000 0.988 221 S CB -0.407 62.959 63.200 0.276 0.000 0.838 221 S HN 0.400 nan 8.310 nan 0.000 0.462 222 M N 0.757 120.481 119.600 0.207 0.000 2.476 222 M HA 0.153 4.634 4.480 0.000 0.000 0.262 222 M C 1.818 178.307 176.300 0.314 0.000 1.079 222 M CA 0.656 56.118 55.300 0.271 0.000 1.104 222 M CB -0.332 32.441 32.600 0.289 0.000 1.409 222 M HN 0.330 nan 8.290 nan 0.000 0.467 223 A N -1.653 121.294 122.820 0.212 0.000 1.984 223 A HA -0.009 4.311 4.320 0.000 0.000 0.214 223 A C 2.242 179.956 177.584 0.217 0.000 1.173 223 A CA 1.359 53.483 52.037 0.145 0.000 0.673 223 A CB -0.706 18.340 19.000 0.076 0.000 0.830 223 A HN 0.402 nan 8.150 nan 0.000 0.453 224 S N 0.516 116.324 115.700 0.179 0.000 2.348 224 S HA -0.072 4.398 4.470 0.000 0.000 0.221 224 S C -0.091 174.590 174.600 0.135 0.000 1.033 224 S CA 1.561 59.843 58.200 0.136 0.000 1.010 224 S CB -0.790 62.476 63.200 0.110 0.000 0.891 224 S HN 0.467 nan 8.310 nan 0.000 0.442 225 P HA -0.067 nan 4.420 nan 0.000 0.228 225 P C 0.329 177.612 177.300 -0.028 0.000 1.151 225 P CA 1.146 64.262 63.100 0.026 0.000 0.770 225 P CB -0.260 31.430 31.700 -0.016 0.000 0.786 226 H N -0.205 118.879 119.070 0.023 0.000 2.307 226 H HA -0.049 4.507 4.556 0.000 0.000 0.303 226 H C 2.078 177.423 175.328 0.029 0.000 1.073 226 H CA 1.370 57.428 56.048 0.016 0.000 1.338 226 H CB -1.032 28.736 29.762 0.010 0.000 1.389 226 H HN -0.121 nan 8.280 nan 0.000 0.503 227 V N 0.564 120.576 119.914 0.164 0.000 2.515 227 V HA -0.186 3.935 4.120 0.000 0.000 0.250 227 V C 2.442 178.586 176.094 0.083 0.000 1.058 227 V CA 1.468 63.834 62.300 0.110 0.000 1.064 227 V CB -0.878 31.003 31.823 0.097 0.000 0.675 227 V HN 0.554 nan 8.190 nan 0.000 0.461 228 A N 0.562 123.426 122.820 0.073 0.000 1.929 228 A HA 0.034 4.354 4.320 0.000 0.000 0.216 228 A C 2.386 179.998 177.584 0.047 0.000 1.176 228 A CA 1.607 53.680 52.037 0.059 0.000 0.628 228 A CB -0.951 18.081 19.000 0.055 0.000 0.816 228 A HN 0.496 nan 8.150 nan 0.000 0.444 229 G N -0.477 108.340 108.800 0.027 0.000 2.403 229 G HA2 0.099 4.059 3.960 0.000 0.000 0.216 229 G HA3 0.099 4.059 3.960 0.000 0.000 0.216 229 G C 1.719 176.644 174.900 0.042 0.000 1.154 229 G CA 1.286 46.397 45.100 0.019 0.000 0.784 229 G HN 0.708 nan 8.290 nan 0.000 0.538 230 A N 1.672 124.523 122.820 0.051 0.000 1.849 230 A HA 0.080 4.400 4.320 0.000 0.000 0.217 230 A C 2.881 180.500 177.584 0.060 0.000 1.202 230 A CA 2.912 54.985 52.037 0.059 0.000 0.629 230 A CB -1.235 17.809 19.000 0.073 0.000 0.834 230 A HN 0.973 nan 8.150 nan 0.000 0.447 231 A N -0.383 122.479 122.820 0.069 0.000 1.903 231 A HA -0.015 4.306 4.320 0.000 0.000 0.219 231 A C 2.562 180.184 177.584 0.063 0.000 1.191 231 A CA 2.996 55.080 52.037 0.078 0.000 0.638 231 A CB -1.272 17.776 19.000 0.080 0.000 0.823 231 A HN 1.345 nan 8.150 nan 0.000 0.451 232 A N -0.505 122.347 122.820 0.053 0.000 1.883 232 A HA -0.089 4.231 4.320 0.000 0.000 0.217 232 A C 2.220 179.818 177.584 0.025 0.000 1.186 232 A CA 1.632 53.695 52.037 0.043 0.000 0.624 232 A CB -0.635 18.392 19.000 0.045 0.000 0.822 232 A HN 0.506 nan 8.150 nan 0.000 0.444 233 L N -0.750 120.489 121.223 0.027 0.000 2.017 233 L HA -0.189 4.151 4.340 0.000 0.000 0.208 233 L C 2.523 179.334 176.870 -0.099 0.000 1.073 233 L CA 1.418 56.265 54.840 0.012 0.000 0.745 233 L CB -0.596 41.491 42.059 0.047 0.000 0.894 233 L HN 0.379 nan 8.230 nan 0.000 0.432 234 I N -0.148 120.368 120.570 -0.089 0.000 2.194 234 I HA -0.342 3.828 4.170 0.000 0.000 0.246 234 I C 2.389 178.367 176.117 -0.231 0.000 1.093 234 I CA 1.454 62.649 61.300 -0.176 0.000 1.355 234 I CB -0.254 37.748 38.000 0.004 0.000 1.046 234 I HN 0.235 nan 8.210 nan 0.000 0.413 235 L N 0.133 121.303 121.223 -0.088 0.000 2.217 235 L HA -0.135 4.205 4.340 0.000 0.000 0.211 235 L C 2.729 179.532 176.870 -0.111 0.000 1.107 235 L CA 1.307 56.111 54.840 -0.059 0.000 0.783 235 L CB -0.604 41.470 42.059 0.025 0.000 0.919 235 L HN 0.359 nan 8.230 nan 0.000 0.442 236 S N -0.411 115.226 115.700 -0.105 0.000 2.402 236 S HA -0.217 4.253 4.470 0.000 0.000 0.229 236 S C 1.959 176.442 174.600 -0.194 0.000 1.021 236 S CA 0.983 59.147 58.200 -0.060 0.000 0.974 236 S CB -0.172 63.056 63.200 0.046 0.000 0.800 236 S HN 0.370 nan 8.310 nan 0.000 0.484 237 K N 0.695 120.753 120.400 -0.570 0.000 2.044 237 K HA -0.025 4.295 4.320 0.000 0.000 0.204 237 K C 0.059 176.135 176.600 -0.873 0.000 1.049 237 K CA 0.929 56.580 56.287 -1.061 0.000 0.945 237 K CB 0.054 31.503 32.500 -1.753 0.000 0.724 237 K HN 0.430 nan 8.250 nan 0.000 0.440 238 H N 0.271 119.008 119.070 -0.556 0.000 2.530 238 H HA 0.193 4.749 4.556 0.000 0.000 0.246 238 H C -2.205 172.947 175.328 -0.294 0.000 1.346 238 H CA -2.371 53.324 56.048 -0.588 0.000 1.424 238 H CB 1.468 30.332 29.762 -1.497 0.000 1.445 238 H HN 0.222 nan 8.280 nan 0.000 0.511 239 P HA -0.034 nan 4.420 nan 0.000 0.241 239 P C 0.481 177.828 177.300 0.078 0.000 1.191 239 P CA 0.640 63.751 63.100 0.019 0.000 0.771 239 P CB 0.373 32.078 31.700 0.009 0.000 0.929 240 N N -2.045 116.728 118.700 0.122 0.000 2.497 240 N HA 0.037 4.777 4.740 0.000 0.000 0.284 240 N C -0.896 174.769 175.510 0.258 0.000 1.459 240 N CA -0.514 52.629 53.050 0.155 0.000 0.899 240 N CB -0.021 38.526 38.487 0.099 0.000 1.316 240 N HN -0.113 nan 8.380 nan 0.000 0.500 241 W N 3.158 124.468 121.300 0.016 0.000 2.238 241 W HA 0.212 4.873 4.660 0.000 0.000 0.321 241 W C 1.136 177.653 176.519 -0.003 0.000 1.293 241 W CA -0.226 57.112 57.345 -0.012 0.000 1.204 241 W CB 1.039 30.497 29.460 -0.004 0.000 1.167 241 W HN 0.040 nan 8.180 nan 0.000 0.553 242 T N 0.480 115.084 114.554 0.084 0.000 2.816 242 T HA 0.052 4.403 4.350 0.000 0.000 0.282 242 T C 1.297 176.036 174.700 0.065 0.000 0.993 242 T CA -0.319 61.811 62.100 0.049 0.000 0.994 242 T CB 0.747 69.606 68.868 -0.015 0.000 1.025 242 T HN 0.463 nan 8.240 nan 0.000 0.529 243 N N 0.863 119.596 118.700 0.055 0.000 2.149 243 N HA -0.148 4.593 4.740 0.000 0.000 0.188 243 N C 1.541 177.068 175.510 0.029 0.000 1.019 243 N CA 1.860 54.945 53.050 0.058 0.000 0.857 243 N CB -1.785 36.730 38.487 0.046 0.000 0.997 243 N HN 0.699 nan 8.380 nan 0.000 0.426 244 T N 1.392 115.941 114.554 -0.008 0.000 2.720 244 T HA -0.156 4.194 4.350 0.000 0.000 0.268 244 T C 1.870 176.516 174.700 -0.090 0.000 1.037 244 T CA 1.561 63.636 62.100 -0.042 0.000 1.144 244 T CB -0.228 68.608 68.868 -0.054 0.000 0.864 244 T HN 0.419 nan 8.240 nan 0.000 0.444 245 Q N 0.328 120.042 119.800 -0.143 0.000 2.046 245 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 245 Q C 2.672 178.543 176.000 -0.216 0.000 0.975 245 Q CA 1.106 56.693 55.803 -0.359 0.000 0.836 245 Q CB -0.528 27.801 28.738 -0.681 0.000 0.896 245 Q HN 0.373 nan 8.270 nan 0.000 0.428 246 V N 1.335 121.279 119.914 0.049 0.000 2.295 246 V HA -0.292 3.828 4.120 0.000 0.000 0.246 246 V C 2.438 178.609 176.094 0.128 0.000 1.049 246 V CA 2.165 64.610 62.300 0.241 0.000 1.024 246 V CB -0.654 31.323 31.823 0.258 0.000 0.648 246 V HN 0.318 nan 8.190 nan 0.000 0.447 247 R N 0.312 120.851 120.500 0.065 0.000 2.096 247 R HA -0.202 4.138 4.340 0.000 0.000 0.229 247 R C 2.578 178.893 176.300 0.024 0.000 1.134 247 R CA 2.275 58.401 56.100 0.044 0.000 0.917 247 R CB -0.977 29.339 30.300 0.026 0.000 0.832 247 R HN 0.364 nan 8.270 nan 0.000 0.430 248 S N -0.362 115.327 115.700 -0.018 0.000 2.389 248 S HA -0.258 4.213 4.470 0.000 0.000 0.231 248 S C 2.006 176.594 174.600 -0.019 0.000 1.052 248 S CA 1.832 60.008 58.200 -0.040 0.000 1.053 248 S CB -0.543 62.598 63.200 -0.098 0.000 0.886 248 S HN 0.564 nan 8.310 nan 0.000 0.456 249 S N 0.111 115.810 115.700 -0.002 0.000 2.382 249 S HA 0.045 4.516 4.470 0.000 0.000 0.228 249 S C 1.747 176.402 174.600 0.090 0.000 1.027 249 S CA 1.006 59.247 58.200 0.067 0.000 0.991 249 S CB -0.313 63.031 63.200 0.239 0.000 0.823 249 S HN 0.494 nan 8.310 nan 0.000 0.469 250 L N 0.828 122.106 121.223 0.091 0.000 2.056 250 L HA -0.028 4.312 4.340 0.000 0.000 0.207 250 L C 2.561 179.467 176.870 0.061 0.000 1.078 250 L CA 1.385 56.275 54.840 0.083 0.000 0.749 250 L CB -0.414 41.696 42.059 0.085 0.000 0.901 250 L HN 0.378 nan 8.230 nan 0.000 0.433 251 E N -0.187 120.041 120.200 0.046 0.000 2.216 251 E HA -0.103 4.248 4.350 0.000 0.000 0.192 251 E C 1.282 177.900 176.600 0.030 0.000 0.988 251 E CA 0.592 57.014 56.400 0.037 0.000 0.834 251 E CB -0.041 29.676 29.700 0.028 0.000 0.772 251 E HN 0.501 nan 8.360 nan 0.000 0.479 252 N N 0.376 119.092 118.700 0.026 0.000 2.461 252 N HA -0.055 4.685 4.740 0.000 0.000 0.188 252 N C 0.950 176.477 175.510 0.029 0.000 1.134 252 N CA 0.956 54.019 53.050 0.020 0.000 0.878 252 N CB 0.419 38.909 38.487 0.006 0.000 0.972 252 N HN 0.136 nan 8.380 nan 0.000 0.456 253 T N -3.520 111.058 114.554 0.040 0.000 3.200 253 T HA 0.119 4.469 4.350 0.000 0.000 0.284 253 T C 0.532 175.257 174.700 0.040 0.000 1.009 253 T CA -0.571 61.554 62.100 0.042 0.000 0.907 253 T CB -0.697 68.204 68.868 0.056 0.000 1.120 253 T HN 0.112 nan 8.240 nan 0.000 0.534 254 T N 0.874 115.451 114.554 0.039 0.000 2.856 254 T HA 0.312 4.662 4.350 0.000 0.000 0.306 254 T C 0.159 174.877 174.700 0.029 0.000 1.062 254 T CA -0.213 61.910 62.100 0.039 0.000 1.083 254 T CB 0.487 69.381 68.868 0.043 0.000 0.984 254 T HN 0.183 nan 8.240 nan 0.000 0.542 255 T N 2.643 117.213 114.554 0.027 0.000 2.749 255 T HA 0.317 4.667 4.350 0.000 0.000 0.295 255 T C 0.245 174.946 174.700 0.002 0.000 0.936 255 T CA -0.610 61.497 62.100 0.013 0.000 1.060 255 T CB 0.743 69.618 68.868 0.012 0.000 0.904 255 T HN 0.598 nan 8.240 nan 0.000 0.500 256 K N 3.433 123.827 120.400 -0.011 0.000 2.368 256 K HA 0.364 4.684 4.320 0.000 0.000 0.282 256 K C -0.033 176.514 176.600 -0.087 0.000 1.035 256 K CA -0.039 56.231 56.287 -0.028 0.000 0.973 256 K CB 0.129 32.615 32.500 -0.023 0.000 0.957 256 K HN 0.492 nan 8.250 nan 0.000 0.474 257 L N 1.578 122.706 121.223 -0.158 0.000 2.666 257 L HA 0.555 4.896 4.340 0.000 0.000 0.213 257 L C 1.379 177.953 176.870 -0.493 0.000 1.734 257 L CA -0.684 53.925 54.840 -0.385 0.000 2.979 257 L CB -0.716 41.029 42.059 -0.523 0.000 2.784 257 L HN 0.718 nan 8.230 nan 0.000 0.797 258 G N -0.508 107.670 108.800 -1.036 0.000 2.525 258 G HA2 0.109 4.069 3.960 0.000 0.000 0.276 258 G HA3 0.109 4.069 3.960 0.000 0.000 0.276 258 G C -0.951 173.944 174.900 -0.010 0.000 1.388 258 G CA -0.174 44.659 45.100 -0.444 0.000 1.050 258 G HN 0.578 nan 8.290 nan 0.000 0.520 259 D N -1.915 118.587 120.400 0.171 0.000 2.506 259 D HA 0.047 4.687 4.640 0.000 0.000 0.234 259 D C 1.699 178.210 176.300 0.352 0.000 1.143 259 D CA 0.678 54.825 54.000 0.245 0.000 0.871 259 D CB 0.831 41.786 40.800 0.258 0.000 1.190 259 D HN 0.273 nan 8.370 nan 0.000 0.459 260 S N 2.580 118.426 115.700 0.243 0.000 2.595 260 S HA -0.125 4.345 4.470 0.000 0.000 0.235 260 S C 1.543 176.259 174.600 0.194 0.000 0.974 260 S CA -0.074 58.250 58.200 0.207 0.000 0.942 260 S CB -0.613 62.665 63.200 0.130 0.000 0.766 260 S HN 0.579 nan 8.310 nan 0.000 0.536 261 F N 1.087 121.052 119.950 0.023 0.000 2.512 261 F HA 0.253 4.780 4.527 0.000 0.000 0.296 261 F C 1.193 176.787 175.800 -0.343 0.000 1.110 261 F CA 0.314 58.192 58.000 -0.203 0.000 1.446 261 F CB 0.110 38.941 39.000 -0.282 0.000 1.092 261 F HN 0.163 nan 8.300 nan 0.000 0.554 262 Y N -2.833 117.569 120.300 0.172 0.000 2.458 262 Y HA 0.140 4.690 4.550 0.000 0.000 0.254 262 Y C 0.494 176.243 175.900 -0.252 0.000 1.120 262 Y CA 0.408 58.475 58.100 -0.056 0.000 1.282 262 Y CB 0.048 38.512 38.460 0.007 0.000 1.109 262 Y HN 0.036 nan 8.280 nan 0.000 0.526 263 Y N -1.697 118.679 120.300 0.126 0.000 2.729 263 Y HA 0.361 4.912 4.550 0.001 0.000 0.266 263 Y C 1.679 177.599 175.900 0.034 0.000 1.064 263 Y CA -0.212 57.931 58.100 0.071 0.000 1.251 263 Y CB 0.675 39.185 38.460 0.083 0.000 1.379 263 Y HN 0.074 nan 8.280 nan 0.000 0.569 264 G N 1.607 110.495 108.800 0.146 0.000 2.672 264 G HA2 -0.476 3.485 3.960 0.000 0.000 0.332 264 G HA3 -0.476 3.485 3.960 0.000 0.000 0.332 264 G C 1.092 176.053 174.900 0.101 0.000 1.213 264 G CA 1.463 46.613 45.100 0.083 0.000 0.980 264 G HN 0.313 nan 8.290 nan 0.000 0.548 265 K N 1.559 122.007 120.400 0.080 0.000 2.361 265 K HA 0.500 4.820 4.320 0.000 0.000 0.194 265 K C 1.058 177.700 176.600 0.070 0.000 1.032 265 K CA 1.327 57.653 56.287 0.065 0.000 1.048 265 K CB 0.524 33.052 32.500 0.048 0.000 0.842 265 K HN 1.886 nan 8.250 nan 0.000 0.526 266 G N 0.713 109.574 108.800 0.103 0.000 2.434 266 G HA2 -0.160 3.800 3.960 0.000 0.000 0.671 266 G HA3 -0.160 3.800 3.960 0.000 0.000 0.671 266 G C -1.604 173.351 174.900 0.090 0.000 1.280 266 G CA -0.702 44.457 45.100 0.098 0.000 0.975 266 G HN 0.143 nan 8.290 nan 0.000 0.510 267 L N 1.276 122.547 121.223 0.080 0.000 2.410 267 L HA 0.646 4.986 4.340 0.000 0.000 0.273 267 L C 1.191 178.096 176.870 0.058 0.000 1.144 267 L CA -0.290 54.593 54.840 0.071 0.000 0.863 267 L CB 0.154 42.255 42.059 0.069 0.000 1.140 267 L HN 0.989 nan 8.230 nan 0.000 0.463 268 I N 2.131 122.737 120.570 0.060 0.000 3.112 268 I HA 0.286 4.456 4.170 0.000 0.000 0.284 268 I C -0.039 176.111 176.117 0.055 0.000 1.227 268 I CA 0.027 61.362 61.300 0.059 0.000 1.369 268 I CB 0.377 38.417 38.000 0.067 0.000 1.376 268 I HN 0.858 nan 8.210 nan 0.000 0.608 269 N N 3.896 122.628 118.700 0.053 0.000 2.701 269 N HA 0.093 4.833 4.740 0.000 0.000 0.258 269 N C -0.203 175.334 175.510 0.045 0.000 1.262 269 N CA -0.529 52.548 53.050 0.044 0.000 0.780 269 N CB 1.575 40.086 38.487 0.039 0.000 1.380 269 N HN 0.672 nan 8.380 nan 0.000 0.548 270 V N 3.070 123.007 119.914 0.039 0.000 2.913 270 V HA -0.102 4.018 4.120 0.000 0.000 0.260 270 V C 2.041 178.151 176.094 0.026 0.000 1.098 270 V CA 2.055 64.378 62.300 0.037 0.000 1.121 270 V CB -0.272 31.568 31.823 0.028 0.000 0.714 270 V HN 0.756 nan 8.190 nan 0.000 0.487 271 Q N -0.187 119.625 119.800 0.020 0.000 2.119 271 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 271 Q C 2.096 178.115 176.000 0.033 0.000 0.972 271 Q CA 1.859 57.672 55.803 0.018 0.000 0.847 271 Q CB -0.216 28.530 28.738 0.013 0.000 0.903 271 Q HN 0.721 nan 8.270 nan 0.000 0.433 272 A N -0.006 122.839 122.820 0.042 0.000 2.021 272 A HA 0.156 4.476 4.320 0.000 0.000 0.216 272 A C 2.054 179.684 177.584 0.078 0.000 1.163 272 A CA 1.045 53.114 52.037 0.054 0.000 0.676 272 A CB -0.330 18.698 19.000 0.046 0.000 0.818 272 A HN 0.487 nan 8.150 nan 0.000 0.453 273 A N -0.245 122.626 122.820 0.085 0.000 1.935 273 A HA 0.390 4.710 4.320 0.000 0.000 0.214 273 A C 2.303 179.990 177.584 0.171 0.000 1.178 273 A CA 1.339 53.455 52.037 0.132 0.000 0.640 273 A CB -0.707 18.367 19.000 0.125 0.000 0.825 273 A HN 0.917 nan 8.150 nan 0.000 0.447 274 A N -1.764 121.098 122.820 0.070 0.000 2.168 274 A HA 0.277 4.597 4.320 0.000 0.000 0.215 274 A C 0.832 178.465 177.584 0.081 0.000 1.152 274 A CA 1.029 53.052 52.037 -0.023 0.000 0.716 274 A CB -0.327 18.555 19.000 -0.196 0.000 0.794 274 A HN 0.633 nan 8.150 nan 0.000 0.465 275 Q N 0.000 119.870 119.800 0.116 0.000 2.315 275 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 275 Q CA 0.000 55.882 55.803 0.132 0.000 1.022 275 Q CB 0.000 28.868 28.738 0.216 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481