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 2zsv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNXXXX RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEPPP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.719 174.900 -0.302 0.000 0.946 1 G CA 0.000 45.010 45.100 -0.150 0.000 0.502 2 P HA 0.489 nan 4.420 nan 0.000 0.278 2 P C -1.148 175.843 177.300 -0.516 0.000 1.258 2 P CA -0.116 62.824 63.100 -0.268 0.000 0.811 2 P CB 1.232 32.863 31.700 -0.115 0.000 1.063 3 H N -1.170 117.920 119.070 0.033 0.000 2.946 3 H HA 0.550 5.101 4.556 -0.008 0.000 0.365 3 H C -0.352 175.023 175.328 0.078 0.000 1.197 3 H CA -0.500 55.577 56.048 0.047 0.000 1.131 3 H CB 2.179 31.960 29.762 0.031 0.000 1.849 3 H HN 0.547 nan 8.280 nan 0.000 0.555 4 S N 1.055 116.900 115.700 0.241 0.000 2.541 4 S HA 0.518 4.984 4.470 -0.008 0.000 0.271 4 S C -1.565 173.175 174.600 0.233 0.000 1.133 4 S CA -0.877 57.458 58.200 0.224 0.000 0.876 4 S CB 2.301 65.634 63.200 0.222 0.000 1.105 4 S HN 0.351 nan 8.310 nan 0.000 0.470 5 L N 1.909 123.286 121.223 0.256 0.000 2.349 5 L HA 0.728 5.063 4.340 -0.008 0.000 0.278 5 L C -0.799 176.256 176.870 0.309 0.000 0.996 5 L CA -0.283 54.724 54.840 0.279 0.000 0.825 5 L CB 1.297 43.561 42.059 0.342 0.000 1.243 5 L HN 0.916 nan 8.230 nan 0.000 0.412 6 R N 4.219 124.886 120.500 0.279 0.000 2.673 6 R HA 0.542 4.878 4.340 -0.008 0.000 0.281 6 R C -1.742 174.695 176.300 0.229 0.000 0.991 6 R CA -0.708 55.601 56.100 0.348 0.000 0.896 6 R CB 2.128 32.746 30.300 0.529 0.000 1.201 6 R HN 0.464 nan 8.270 nan 0.000 0.457 7 Y N 1.410 121.981 120.300 0.452 0.000 2.352 7 Y HA 0.446 4.991 4.550 -0.008 0.000 0.339 7 Y C -0.573 175.569 175.900 0.402 0.000 0.992 7 Y CA -0.653 57.711 58.100 0.441 0.000 1.100 7 Y CB 1.340 39.961 38.460 0.269 0.000 1.192 7 Y HN 0.387 nan 8.280 nan 0.000 0.458 8 F N 2.682 122.807 119.950 0.292 0.000 2.402 8 F HA 0.588 5.110 4.527 -0.008 0.000 0.355 8 F C -0.471 175.363 175.800 0.057 0.000 1.123 8 F CA -1.169 56.936 58.000 0.174 0.000 1.021 8 F CB 1.237 40.384 39.000 0.245 0.000 1.160 8 F HN 0.092 nan 8.300 nan 0.000 0.451 9 V N 2.685 122.625 119.914 0.044 0.000 2.628 9 V HA 0.679 4.794 4.120 -0.008 0.000 0.306 9 V C -0.319 175.625 176.094 -0.251 0.000 1.045 9 V CA -0.539 61.652 62.300 -0.182 0.000 0.905 9 V CB 2.372 34.053 31.823 -0.237 0.000 0.997 9 V HN 0.751 nan 8.190 nan 0.000 0.436 10 T N 3.125 117.463 114.554 -0.360 0.000 2.886 10 T HA 0.773 5.118 4.350 -0.008 0.000 0.292 10 T C -0.618 173.927 174.700 -0.259 0.000 1.012 10 T CA -0.427 61.528 62.100 -0.241 0.000 0.982 10 T CB 1.757 70.547 68.868 -0.129 0.000 1.018 10 T HN 0.967 nan 8.240 nan 0.000 0.451 11 A N 2.409 125.155 122.820 -0.122 0.000 2.353 11 A HA 0.781 5.097 4.320 -0.008 0.000 0.299 11 A C -1.045 176.588 177.584 0.082 0.000 1.089 11 A CA -0.645 51.421 52.037 0.049 0.000 0.736 11 A CB 1.132 20.206 19.000 0.123 0.000 1.195 11 A HN 0.672 nan 8.150 nan 0.000 0.447 12 V N 2.849 122.812 119.914 0.082 0.000 2.482 12 V HA 0.471 4.586 4.120 -0.008 0.000 0.295 12 V C 0.507 176.647 176.094 0.076 0.000 1.026 12 V CA -0.411 61.928 62.300 0.065 0.000 0.856 12 V CB 1.559 33.394 31.823 0.021 0.000 1.001 12 V HN 1.099 nan 8.190 nan 0.000 0.424 13 S N 5.077 120.835 115.700 0.096 0.000 2.603 13 S HA 0.613 5.078 4.470 -0.008 0.000 0.268 13 S C -0.006 174.623 174.600 0.048 0.000 1.317 13 S CA -0.684 57.568 58.200 0.087 0.000 1.012 13 S CB 0.788 64.062 63.200 0.123 0.000 0.926 13 S HN 0.755 nan 8.310 nan 0.000 0.539 14 R N 0.819 121.343 120.500 0.040 0.000 2.687 14 R HA 0.327 4.663 4.340 -0.008 0.000 0.264 14 R C -3.168 173.146 176.300 0.022 0.000 1.715 14 R CA -1.449 54.662 56.100 0.019 0.000 1.633 14 R CB 0.749 31.055 30.300 0.011 0.000 1.353 14 R HN 0.427 nan 8.270 nan 0.000 0.653 15 P HA 0.029 nan 4.420 nan 0.000 0.268 15 P C 0.958 178.269 177.300 0.018 0.000 1.204 15 P CA 0.861 63.979 63.100 0.030 0.000 0.768 15 P CB 0.908 32.633 31.700 0.040 0.000 0.842 16 G N 2.000 110.810 108.800 0.017 0.000 2.189 16 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.267 16 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.267 16 G C 0.493 175.397 174.900 0.007 0.000 0.975 16 G CA 0.421 45.528 45.100 0.011 0.000 0.644 16 G HN 0.513 nan 8.290 nan 0.000 0.537 17 L N -0.671 120.556 121.223 0.008 0.000 2.878 17 L HA 0.600 4.935 4.340 -0.008 0.000 0.253 17 L C 1.269 178.142 176.870 0.006 0.000 1.135 17 L CA 0.459 55.301 54.840 0.004 0.000 0.943 17 L CB 0.731 42.790 42.059 0.000 0.000 1.307 17 L HN 0.847 nan 8.230 nan 0.000 0.545 18 G N -0.527 108.279 108.800 0.011 0.000 2.356 18 G HA2 0.052 4.007 3.960 -0.008 0.000 0.288 18 G HA3 0.052 4.007 3.960 -0.008 0.000 0.288 18 G C -1.551 173.362 174.900 0.022 0.000 1.302 18 G CA -0.847 44.260 45.100 0.013 0.000 0.887 18 G HN -0.209 nan 8.290 nan 0.000 0.521 19 E N 0.515 120.730 120.200 0.025 0.000 2.374 19 E HA 0.431 4.776 4.350 -0.008 0.000 0.260 19 E C -2.016 174.613 176.600 0.048 0.000 1.101 19 E CA -1.276 55.146 56.400 0.037 0.000 0.907 19 E CB 0.482 30.205 29.700 0.038 0.000 1.014 19 E HN 0.174 nan 8.360 nan 0.000 0.427 20 P HA 0.013 nan 4.420 nan 0.000 0.268 20 P C -0.205 177.151 177.300 0.093 0.000 1.208 20 P CA 0.295 63.445 63.100 0.084 0.000 0.777 20 P CB 0.464 32.232 31.700 0.113 0.000 0.875 21 R N 2.378 122.927 120.500 0.081 0.000 2.297 21 R HA 0.334 4.670 4.340 -0.008 0.000 0.308 21 R C -1.317 175.061 176.300 0.130 0.000 1.029 21 R CA -0.471 55.674 56.100 0.074 0.000 0.929 21 R CB 0.186 30.497 30.300 0.018 0.000 1.046 21 R HN 0.475 nan 8.270 nan 0.000 0.461 22 Y N 4.617 124.925 120.300 0.014 0.000 2.376 22 Y HA 0.439 4.985 4.550 -0.007 0.000 0.340 22 Y C -1.268 174.656 175.900 0.040 0.000 0.965 22 Y CA -1.038 57.080 58.100 0.029 0.000 1.078 22 Y CB 1.717 40.243 38.460 0.111 0.000 1.193 22 Y HN 0.655 nan 8.280 nan 0.000 0.452 23 M N 4.967 124.185 119.600 -0.636 0.000 2.393 23 M HA 0.438 4.913 4.480 -0.008 0.000 0.299 23 M C -1.805 174.102 176.300 -0.656 0.000 1.103 23 M CA -0.206 54.819 55.300 -0.459 0.000 0.910 23 M CB 1.987 34.432 32.600 -0.257 0.000 1.659 23 M HN 0.733 nan 8.290 nan 0.000 0.445 24 E N 2.974 122.979 120.200 -0.324 0.000 2.218 24 E HA 0.681 5.026 4.350 -0.008 0.000 0.263 24 E C -1.890 174.688 176.600 -0.037 0.000 0.879 24 E CA -0.629 55.682 56.400 -0.149 0.000 0.762 24 E CB 1.770 31.473 29.700 0.005 0.000 1.166 24 E HN 0.574 nan 8.360 nan 0.000 0.415 25 V N 2.612 122.576 119.914 0.083 0.000 2.638 25 V HA 0.650 4.765 4.120 -0.008 0.000 0.306 25 V C 0.257 176.345 176.094 -0.009 0.000 1.052 25 V CA -0.764 61.506 62.300 -0.050 0.000 0.885 25 V CB 1.916 33.688 31.823 -0.085 0.000 0.999 25 V HN 0.724 nan 8.190 nan 0.000 0.424 26 G N 2.677 111.299 108.800 -0.297 0.000 2.416 26 G HA2 0.701 4.656 3.960 -0.008 0.000 0.329 26 G HA3 0.701 4.656 3.960 -0.008 0.000 0.329 26 G C -1.818 172.914 174.900 -0.280 0.000 1.173 26 G CA -0.389 44.428 45.100 -0.471 0.000 0.929 26 G HN 0.483 nan 8.290 nan 0.000 0.475 27 Y N 0.314 120.741 120.300 0.210 0.000 2.406 27 Y HA 0.466 5.010 4.550 -0.009 0.000 0.340 27 Y C -0.140 175.884 175.900 0.207 0.000 0.975 27 Y CA -0.843 57.425 58.100 0.281 0.000 1.056 27 Y CB 2.770 41.283 38.460 0.088 0.000 1.210 27 Y HN 0.358 nan 8.280 nan 0.000 0.448 28 V N 3.302 123.355 119.914 0.233 0.000 2.398 28 V HA 0.217 4.333 4.120 -0.008 0.000 0.286 28 V C -0.577 175.642 176.094 0.207 0.000 1.026 28 V CA -1.048 61.300 62.300 0.080 0.000 0.868 28 V CB 1.235 32.989 31.823 -0.115 0.000 0.982 28 V HN 0.870 nan 8.190 nan 0.000 0.443 29 D N 3.999 124.526 120.400 0.211 0.000 2.704 29 D HA -0.193 4.443 4.640 -0.008 0.000 0.232 29 D C 0.624 177.047 176.300 0.204 0.000 1.183 29 D CA 1.344 55.468 54.000 0.206 0.000 0.647 29 D CB -0.753 40.179 40.800 0.221 0.000 1.013 29 D HN 0.934 nan 8.370 nan 0.000 0.415 30 D N -2.577 117.953 120.400 0.216 0.000 3.059 30 D HA -0.193 4.443 4.640 -0.008 0.000 0.220 30 D C -0.071 176.422 176.300 0.323 0.000 1.169 30 D CA 1.468 55.564 54.000 0.160 0.000 0.902 30 D CB -1.543 39.283 40.800 0.043 0.000 1.116 30 D HN 0.351 nan 8.370 nan 0.000 0.417 31 T N 0.744 115.540 114.554 0.403 0.000 2.779 31 T HA 0.287 4.633 4.350 -0.008 0.000 0.280 31 T C 0.135 175.052 174.700 0.362 0.000 0.987 31 T CA -0.566 61.776 62.100 0.403 0.000 0.966 31 T CB 2.519 71.607 68.868 0.367 0.000 0.933 31 T HN 0.081 nan 8.240 nan 0.000 0.442 32 E N 2.235 122.539 120.200 0.172 0.000 2.384 32 E HA 0.147 4.492 4.350 -0.008 0.000 0.266 32 E C -0.044 176.552 176.600 -0.006 0.000 1.012 32 E CA -0.057 56.200 56.400 -0.239 0.000 0.901 32 E CB 0.320 29.798 29.700 -0.371 0.000 0.967 32 E HN 0.682 nan 8.360 nan 0.000 0.435 33 F N 3.511 123.303 119.950 -0.264 0.000 2.876 33 F HA 0.254 4.777 4.527 -0.007 0.000 0.344 33 F C -0.707 174.972 175.800 -0.201 0.000 1.029 33 F CA -0.278 57.563 58.000 -0.265 0.000 1.154 33 F CB 0.296 39.148 39.000 -0.246 0.000 1.040 33 F HN 0.142 nan 8.300 nan 0.000 0.576 34 V N -0.402 119.055 119.914 -0.762 0.000 3.120 34 V HA 0.736 4.851 4.120 -0.008 0.000 0.303 34 V C -1.068 174.826 176.094 -0.333 0.000 1.238 34 V CA -1.163 60.886 62.300 -0.419 0.000 1.008 34 V CB 1.871 33.507 31.823 -0.310 0.000 1.064 34 V HN 0.499 nan 8.190 nan 0.000 0.434 35 R N 2.206 122.532 120.500 -0.289 0.000 2.604 35 R HA 0.689 5.024 4.340 -0.008 0.000 0.270 35 R C -2.553 173.454 176.300 -0.487 0.000 1.052 35 R CA -0.562 55.322 56.100 -0.360 0.000 0.902 35 R CB 2.382 32.517 30.300 -0.275 0.000 1.233 35 R HN 0.916 nan 8.270 nan 0.000 0.455 36 F N 3.369 122.905 119.950 -0.690 0.000 2.507 36 F HA 0.459 4.983 4.527 -0.005 0.000 0.325 36 F C -1.253 174.372 175.800 -0.292 0.000 1.116 36 F CA -0.587 57.089 58.000 -0.539 0.000 0.930 36 F CB 1.770 40.412 39.000 -0.596 0.000 1.146 36 F HN 0.480 nan 8.300 nan 0.000 0.447 37 D N 3.108 122.989 120.400 -0.865 0.000 2.620 37 D HA 0.152 4.787 4.640 -0.008 0.000 0.252 37 D C 0.478 176.346 176.300 -0.721 0.000 1.207 37 D CA -0.108 53.542 54.000 -0.584 0.000 0.884 37 D CB 2.011 42.596 40.800 -0.358 0.000 1.262 37 D HN 0.567 nan 8.370 nan 0.000 0.552 38 S N 2.413 117.854 115.700 -0.431 0.000 2.507 38 S HA -0.143 4.323 4.470 -0.008 0.000 0.235 38 S C 0.863 175.378 174.600 -0.142 0.000 0.988 38 S CA 0.197 58.273 58.200 -0.206 0.000 0.944 38 S CB -0.004 63.292 63.200 0.160 0.000 0.762 38 S HN 0.368 nan 8.310 nan 0.000 0.526 39 D N 2.453 122.762 120.400 -0.153 0.000 2.662 39 D HA 0.594 5.230 4.640 -0.008 0.000 0.228 39 D C -0.179 176.057 176.300 -0.108 0.000 1.093 39 D CA 0.321 54.262 54.000 -0.099 0.000 1.075 39 D CB -0.408 40.339 40.800 -0.089 0.000 1.122 39 D HN 0.575 nan 8.370 nan 0.000 0.475 40 A N 0.431 123.194 122.820 -0.095 0.000 2.608 40 A HA 0.577 4.892 4.320 -0.008 0.000 0.292 40 A C 0.888 178.444 177.584 -0.047 0.000 1.066 40 A CA -0.022 51.965 52.037 -0.084 0.000 0.676 40 A CB 0.444 19.369 19.000 -0.124 0.000 1.277 40 A HN 0.090 nan 8.150 nan 0.000 0.413 41 E N 0.594 120.773 120.200 -0.034 0.000 2.051 41 E HA -0.146 4.200 4.350 -0.008 0.000 0.192 41 E C 0.693 177.293 176.600 -0.001 0.000 0.991 41 E CA 1.974 58.366 56.400 -0.014 0.000 0.799 41 E CB -0.214 29.477 29.700 -0.014 0.000 0.748 41 E HN 0.862 nan 8.360 nan 0.000 0.449 42 N N 0.514 119.211 118.700 -0.005 0.000 2.791 42 N HA 0.211 4.946 4.740 -0.008 0.000 0.265 42 N C -2.924 172.595 175.510 0.016 0.000 1.580 42 N CA -2.053 51.008 53.050 0.019 0.000 0.809 42 N CB 1.289 39.786 38.487 0.017 0.000 1.178 42 N HN 0.136 nan 8.380 nan 0.000 0.499 43 P HA 0.239 nan 4.420 nan 0.000 0.271 43 P C -0.738 176.620 177.300 0.096 0.000 1.218 43 P CA 0.027 63.080 63.100 -0.079 0.000 0.780 43 P CB 1.225 32.797 31.700 -0.213 0.000 0.901 44 R N 0.933 121.451 120.500 0.031 0.000 2.774 44 R HA 0.332 4.667 4.340 -0.008 0.000 0.272 44 R C -0.643 175.838 176.300 0.301 0.000 1.000 44 R CA -0.949 55.307 56.100 0.259 0.000 0.906 44 R CB 0.814 31.194 30.300 0.133 0.000 1.227 44 R HN 0.359 nan 8.270 nan 0.000 0.468 45 Y N 1.659 122.189 120.300 0.385 0.000 2.610 45 Y HA -0.029 4.518 4.550 -0.005 0.000 0.332 45 Y C 0.431 176.380 175.900 0.081 0.000 1.201 45 Y CA 1.228 59.533 58.100 0.342 0.000 1.465 45 Y CB 0.614 39.346 38.460 0.453 0.000 1.283 45 Y HN 0.341 nan 8.280 nan 0.000 0.563 46 E N 6.104 126.305 120.200 0.001 0.000 2.266 46 E HA 0.327 4.672 4.350 -0.008 0.000 0.268 46 E C -2.608 173.867 176.600 -0.209 0.000 0.879 46 E CA -2.393 53.851 56.400 -0.260 0.000 0.762 46 E CB 1.770 31.329 29.700 -0.234 0.000 1.199 46 E HN 0.315 nan 8.360 nan 0.000 0.422 47 P HA 0.132 nan 4.420 nan 0.000 0.274 47 P C -0.197 176.999 177.300 -0.174 0.000 1.231 47 P CA -0.239 62.790 63.100 -0.119 0.000 0.790 47 P CB 1.258 32.875 31.700 -0.139 0.000 0.951 48 R N 0.407 120.797 120.500 -0.183 0.000 2.521 48 R HA 0.365 4.700 4.340 -0.008 0.000 0.289 48 R C 0.236 176.424 176.300 -0.187 0.000 0.936 48 R CA -0.098 55.891 56.100 -0.184 0.000 1.089 48 R CB 0.972 31.153 30.300 -0.198 0.000 1.348 48 R HN 0.537 nan 8.270 nan 0.000 0.536 49 A N 0.729 123.373 122.820 -0.293 0.000 2.342 49 A HA 0.471 4.786 4.320 -0.008 0.000 0.323 49 A C 0.731 178.036 177.584 -0.464 0.000 1.125 49 A CA -0.599 51.194 52.037 -0.407 0.000 0.785 49 A CB 1.399 19.982 19.000 -0.695 0.000 1.221 49 A HN 0.053 nan 8.150 nan 0.000 0.463 50 R N 1.748 122.107 120.500 -0.234 0.000 2.105 50 R HA -0.156 4.179 4.340 -0.008 0.000 0.239 50 R C 1.666 177.951 176.300 -0.025 0.000 1.135 50 R CA 2.152 58.195 56.100 -0.096 0.000 0.967 50 R CB -0.195 30.108 30.300 0.004 0.000 0.861 50 R HN 0.987 nan 8.270 nan 0.000 0.442 51 W N -0.152 121.200 121.300 0.086 0.000 2.424 51 W HA -0.105 4.551 4.660 -0.006 0.000 0.264 51 W C 0.987 177.588 176.519 0.136 0.000 1.229 51 W CA 0.342 57.743 57.345 0.094 0.000 1.208 51 W CB -0.596 28.909 29.460 0.075 0.000 1.127 51 W HN 0.004 nan 8.180 nan 0.000 0.588 52 M N 1.520 121.006 119.600 -0.190 0.000 2.549 52 M HA -0.094 4.382 4.480 -0.008 0.000 0.260 52 M C 1.705 178.177 176.300 0.287 0.000 1.076 52 M CA 1.071 56.380 55.300 0.014 0.000 1.090 52 M CB -0.918 31.637 32.600 -0.075 0.000 1.418 52 M HN 0.037 nan 8.290 nan 0.000 0.486 53 E N 0.207 120.531 120.200 0.207 0.000 2.333 53 E HA -0.176 4.170 4.350 -0.008 0.000 0.198 53 E C 1.736 178.485 176.600 0.248 0.000 1.007 53 E CA 0.661 57.197 56.400 0.228 0.000 0.845 53 E CB -0.256 29.513 29.700 0.115 0.000 0.766 53 E HN 0.638 nan 8.360 nan 0.000 0.507 54 Q N 0.552 120.490 119.800 0.230 0.000 2.234 54 Q HA -0.104 4.231 4.340 -0.008 0.000 0.206 54 Q C 0.376 176.472 176.000 0.160 0.000 0.980 54 Q CA 0.716 56.632 55.803 0.189 0.000 0.869 54 Q CB 0.090 28.948 28.738 0.201 0.000 0.912 54 Q HN 0.175 nan 8.270 nan 0.000 0.436 55 E N 0.651 120.939 120.200 0.147 0.000 2.338 55 E HA 0.187 4.532 4.350 -0.008 0.000 0.272 55 E C 0.080 176.797 176.600 0.195 0.000 1.029 55 E CA 0.064 56.455 56.400 -0.016 0.000 0.872 55 E CB 0.982 30.321 29.700 -0.601 0.000 1.015 55 E HN 0.203 nan 8.360 nan 0.000 0.417 56 G N 2.751 111.649 108.800 0.164 0.000 2.580 56 G HA2 0.191 4.146 3.960 -0.008 0.000 0.278 56 G HA3 0.191 4.146 3.960 -0.008 0.000 0.278 56 G C -1.478 173.625 174.900 0.339 0.000 1.212 56 G CA -0.981 44.265 45.100 0.244 0.000 0.939 56 G HN 0.284 nan 8.290 nan 0.000 0.513 57 P HA -0.121 nan 4.420 nan 0.000 0.216 57 P C 1.596 179.049 177.300 0.254 0.000 1.150 57 P CA 1.150 64.450 63.100 0.334 0.000 0.843 57 P CB 0.134 31.957 31.700 0.205 0.000 0.787 58 E N -0.967 119.341 120.200 0.179 0.000 2.085 58 E HA -0.235 4.111 4.350 -0.008 0.000 0.194 58 E C 2.071 178.722 176.600 0.085 0.000 0.994 58 E CA 1.023 57.496 56.400 0.121 0.000 0.801 58 E CB -1.365 28.399 29.700 0.107 0.000 0.743 58 E HN 0.411 nan 8.360 nan 0.000 0.453 59 Y N -0.653 119.616 120.300 -0.052 0.000 2.097 59 Y HA -0.235 4.311 4.550 -0.008 0.000 0.282 59 Y C 2.026 177.757 175.900 -0.283 0.000 1.152 59 Y CA 2.363 60.323 58.100 -0.234 0.000 1.136 59 Y CB -0.658 37.570 38.460 -0.388 0.000 0.975 59 Y HN 0.285 nan 8.280 nan 0.000 0.498 60 W N 0.510 121.875 121.300 0.109 0.000 2.363 60 W HA -0.142 4.514 4.660 -0.007 0.000 0.296 60 W C 2.487 178.966 176.519 -0.068 0.000 1.212 60 W CA 1.321 58.673 57.345 0.013 0.000 1.260 60 W CB -0.552 28.997 29.460 0.148 0.000 1.131 60 W HN 0.165 nan 8.180 nan 0.000 0.530 61 E N 0.639 120.936 120.200 0.161 0.000 2.077 61 E HA -0.186 4.159 4.350 -0.008 0.000 0.193 61 E C 2.308 178.881 176.600 -0.045 0.000 0.989 61 E CA 1.828 58.272 56.400 0.075 0.000 0.800 61 E CB -0.161 29.585 29.700 0.077 0.000 0.746 61 E HN -0.094 nan 8.360 nan 0.000 0.452 62 R N 0.164 120.577 120.500 -0.144 0.000 2.075 62 R HA -0.028 4.308 4.340 -0.008 0.000 0.232 62 R C 2.314 178.411 176.300 -0.339 0.000 1.126 62 R CA 1.466 57.434 56.100 -0.220 0.000 0.963 62 R CB -0.991 29.164 30.300 -0.243 0.000 0.858 62 R HN 0.403 nan 8.270 nan 0.000 0.435 63 E N -0.112 119.761 120.200 -0.545 0.000 2.106 63 E HA -0.057 4.288 4.350 -0.008 0.000 0.192 63 E C 2.117 178.476 176.600 -0.402 0.000 0.984 63 E CA 1.692 57.633 56.400 -0.765 0.000 0.806 63 E CB -0.590 28.257 29.700 -1.421 0.000 0.750 63 E HN 0.414 nan 8.360 nan 0.000 0.458 64 T N 1.995 116.486 114.554 -0.105 0.000 2.708 64 T HA -0.127 4.218 4.350 -0.008 0.000 0.266 64 T C 1.760 176.416 174.700 -0.073 0.000 1.037 64 T CA 1.104 63.263 62.100 0.099 0.000 1.146 64 T CB -0.030 68.974 68.868 0.226 0.000 0.865 64 T HN 0.101 nan 8.240 nan 0.000 0.435 65 Q N 0.910 120.661 119.800 -0.082 0.000 2.119 65 Q HA -0.006 4.329 4.340 -0.008 0.000 0.201 65 Q C 2.235 178.147 176.000 -0.146 0.000 0.972 65 Q CA 1.097 56.846 55.803 -0.089 0.000 0.847 65 Q CB -0.337 28.363 28.738 -0.062 0.000 0.903 65 Q HN 0.508 nan 8.270 nan 0.000 0.433 66 K N 0.789 121.075 120.400 -0.190 0.000 2.057 66 K HA -0.075 4.241 4.320 -0.008 0.000 0.207 66 K C 2.028 178.495 176.600 -0.221 0.000 1.049 66 K CA 1.155 57.320 56.287 -0.204 0.000 0.931 66 K CB -0.074 32.277 32.500 -0.248 0.000 0.714 66 K HN 0.122 nan 8.250 nan 0.000 0.440 67 A N 1.309 123.956 122.820 -0.287 0.000 1.933 67 A HA -0.161 4.155 4.320 -0.008 0.000 0.218 67 A C 1.876 179.165 177.584 -0.492 0.000 1.175 67 A CA 1.658 53.450 52.037 -0.407 0.000 0.628 67 A CB -0.350 18.136 19.000 -0.858 0.000 0.814 67 A HN 0.328 nan 8.150 nan 0.000 0.444 68 K N -0.684 119.460 120.400 -0.426 0.000 2.057 68 K HA -0.094 4.221 4.320 -0.008 0.000 0.207 68 K C 2.100 178.600 176.600 -0.167 0.000 1.049 68 K CA 1.161 57.335 56.287 -0.188 0.000 0.931 68 K CB -0.415 32.058 32.500 -0.045 0.000 0.714 68 K HN 0.468 nan 8.250 nan 0.000 0.440 69 G N 1.355 110.057 108.800 -0.163 0.000 2.402 69 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.216 69 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.216 69 G C 1.305 176.105 174.900 -0.168 0.000 1.162 69 G CA 0.594 45.611 45.100 -0.138 0.000 0.777 69 G HN 0.168 nan 8.290 nan 0.000 0.539 70 N N 0.721 119.311 118.700 -0.184 0.000 2.061 70 N HA -0.139 4.597 4.740 -0.008 0.000 0.193 70 N C 2.054 177.376 175.510 -0.313 0.000 1.030 70 N CA 1.446 54.409 53.050 -0.145 0.000 0.856 70 N CB -0.490 38.010 38.487 0.021 0.000 1.023 70 N HN 0.633 nan 8.380 nan 0.000 0.424 71 E N 0.563 120.319 120.200 -0.740 0.000 2.097 71 E HA -0.230 4.115 4.350 -0.008 0.000 0.196 71 E C 1.492 177.935 176.600 -0.262 0.000 1.000 71 E CA 1.129 57.005 56.400 -0.874 0.000 0.804 71 E CB 0.120 29.536 29.700 -0.474 0.000 0.740 71 E HN 0.294 nan 8.360 nan 0.000 0.454 72 Q N 0.169 119.866 119.800 -0.171 0.000 2.119 72 Q HA -0.066 4.269 4.340 -0.008 0.000 0.201 72 Q C 2.404 178.354 176.000 -0.084 0.000 0.972 72 Q CA 1.243 56.994 55.803 -0.087 0.000 0.847 72 Q CB -0.131 28.564 28.738 -0.072 0.000 0.903 72 Q HN 0.220 nan 8.270 nan 0.000 0.433 73 S N 0.654 116.276 115.700 -0.129 0.000 2.368 73 S HA -0.088 4.377 4.470 -0.008 0.000 0.225 73 S C 1.670 176.158 174.600 -0.187 0.000 1.030 73 S CA 1.012 59.104 58.200 -0.180 0.000 0.999 73 S CB -0.312 62.724 63.200 -0.274 0.000 0.844 73 S HN 0.285 nan 8.310 nan 0.000 0.459 74 F N 1.648 121.550 119.950 -0.080 0.000 2.234 74 F HA 0.046 4.570 4.527 -0.005 0.000 0.299 74 F C 2.443 178.241 175.800 -0.004 0.000 1.087 74 F CA 0.782 58.781 58.000 -0.002 0.000 1.340 74 F CB -0.306 38.730 39.000 0.060 0.000 1.031 74 F HN 0.077 nan 8.300 nan 0.000 0.500 75 R N 0.503 121.078 120.500 0.125 0.000 2.083 75 R HA -0.160 4.175 4.340 -0.008 0.000 0.237 75 R C 2.059 178.373 176.300 0.024 0.000 1.137 75 R CA 1.903 58.047 56.100 0.072 0.000 0.951 75 R CB -0.667 29.655 30.300 0.037 0.000 0.851 75 R HN 0.176 nan 8.270 nan 0.000 0.434 76 V N 1.830 121.732 119.914 -0.019 0.000 2.295 76 V HA -0.247 3.868 4.120 -0.008 0.000 0.246 76 V C 1.797 177.840 176.094 -0.085 0.000 1.049 76 V CA 2.180 64.447 62.300 -0.056 0.000 1.024 76 V CB -0.566 31.212 31.823 -0.074 0.000 0.648 76 V HN 0.395 nan 8.190 nan 0.000 0.447 77 D N 0.143 120.490 120.400 -0.088 0.000 2.133 77 D HA -0.173 4.462 4.640 -0.008 0.000 0.195 77 D C 2.128 178.353 176.300 -0.125 0.000 0.997 77 D CA 1.275 55.199 54.000 -0.128 0.000 0.840 77 D CB -0.383 40.369 40.800 -0.080 0.000 0.947 77 D HN 0.342 nan 8.370 nan 0.000 0.452 78 L N 0.402 121.623 121.223 -0.004 0.000 2.043 78 L HA -0.193 4.142 4.340 -0.008 0.000 0.212 78 L C 2.629 179.467 176.870 -0.054 0.000 1.075 78 L CA 1.337 56.191 54.840 0.023 0.000 0.752 78 L CB -0.235 41.892 42.059 0.112 0.000 0.891 78 L HN -0.007 nan 8.230 nan 0.000 0.432 79 R N -0.955 119.506 120.500 -0.065 0.000 2.075 79 R HA -0.104 4.232 4.340 -0.008 0.000 0.232 79 R C 2.267 178.461 176.300 -0.176 0.000 1.126 79 R CA 1.768 57.816 56.100 -0.087 0.000 0.963 79 R CB -0.739 29.524 30.300 -0.062 0.000 0.858 79 R HN 0.340 nan 8.270 nan 0.000 0.435 80 T N 2.007 116.401 114.554 -0.267 0.000 2.720 80 T HA -0.113 4.232 4.350 -0.008 0.000 0.268 80 T C 1.913 176.190 174.700 -0.704 0.000 1.037 80 T CA 1.149 62.958 62.100 -0.486 0.000 1.144 80 T CB -0.163 68.371 68.868 -0.557 0.000 0.864 80 T HN 0.143 nan 8.240 nan 0.000 0.444 81 L N 0.339 121.226 121.223 -0.560 0.000 2.141 81 L HA 0.000 4.336 4.340 -0.008 0.000 0.209 81 L C 2.445 179.235 176.870 -0.134 0.000 1.094 81 L CA 0.799 55.361 54.840 -0.462 0.000 0.763 81 L CB -0.639 40.996 42.059 -0.705 0.000 0.908 81 L HN 0.264 nan 8.230 nan 0.000 0.437 82 L N -0.311 120.832 121.223 -0.133 0.000 2.043 82 L HA -0.189 4.146 4.340 -0.008 0.000 0.212 82 L C 2.678 179.550 176.870 0.002 0.000 1.075 82 L CA 1.589 56.402 54.840 -0.045 0.000 0.752 82 L CB -1.251 40.781 42.059 -0.045 0.000 0.891 82 L HN 0.340 nan 8.230 nan 0.000 0.432 83 G N -1.144 107.621 108.800 -0.058 0.000 2.421 83 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.216 83 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.216 83 G C 1.348 176.301 174.900 0.088 0.000 1.171 83 G CA 0.410 45.507 45.100 -0.005 0.000 0.775 83 G HN 0.195 nan 8.290 nan 0.000 0.543 84 Y N -0.176 120.064 120.300 -0.101 0.000 2.165 84 Y HA -0.036 4.510 4.550 -0.007 0.000 0.286 84 Y C 2.174 177.912 175.900 -0.271 0.000 1.155 84 Y CA 0.211 58.174 58.100 -0.228 0.000 1.164 84 Y CB -0.817 37.427 38.460 -0.360 0.000 0.978 84 Y HN 0.328 nan 8.280 nan 0.000 0.513 85 Y N -0.443 119.934 120.300 0.127 0.000 2.457 85 Y HA 0.131 4.677 4.550 -0.006 0.000 0.263 85 Y C 0.830 176.770 175.900 0.067 0.000 1.164 85 Y CA -0.132 58.028 58.100 0.101 0.000 1.274 85 Y CB -0.230 38.310 38.460 0.132 0.000 1.097 85 Y HN 0.069 nan 8.280 nan 0.000 0.523 86 N N 1.705 120.502 118.700 0.162 0.000 2.708 86 N HA -0.233 4.503 4.740 -0.008 0.000 0.255 86 N C -1.022 174.555 175.510 0.112 0.000 1.046 86 N CA 0.562 53.676 53.050 0.106 0.000 0.715 86 N CB -0.958 37.579 38.487 0.083 0.000 0.895 86 N HN 0.503 nan 8.380 nan 0.000 0.545 87 Q N -0.288 119.575 119.800 0.105 0.000 2.301 87 Q HA 0.474 4.809 4.340 -0.008 0.000 0.267 87 Q C -0.046 175.998 176.000 0.074 0.000 1.035 87 Q CA -0.802 55.055 55.803 0.091 0.000 0.856 87 Q CB 1.582 30.346 28.738 0.044 0.000 1.337 87 Q HN 0.359 nan 8.270 nan 0.000 0.450 88 S N 0.115 115.871 115.700 0.094 0.000 2.568 88 S HA -0.038 4.427 4.470 -0.008 0.000 0.282 88 S C 0.804 175.459 174.600 0.091 0.000 1.338 88 S CA -0.186 58.064 58.200 0.083 0.000 1.045 88 S CB 0.563 63.814 63.200 0.085 0.000 0.873 88 S HN 0.470 nan 8.310 nan 0.000 0.516 89 K N 3.414 123.853 120.400 0.065 0.000 2.504 89 K HA 0.085 4.400 4.320 -0.008 0.000 0.195 89 K C 1.940 178.584 176.600 0.073 0.000 1.036 89 K CA 0.783 57.108 56.287 0.063 0.000 0.984 89 K CB -0.799 31.725 32.500 0.040 0.000 0.788 89 K HN 0.789 nan 8.250 nan 0.000 0.488 90 G N 0.521 109.363 108.800 0.071 0.000 2.603 90 G HA2 0.131 4.086 3.960 -0.008 0.000 0.214 90 G HA3 0.131 4.086 3.960 -0.008 0.000 0.214 90 G C 0.797 175.726 174.900 0.049 0.000 1.140 90 G CA 0.402 45.533 45.100 0.052 0.000 0.800 90 G HN 0.561 nan 8.290 nan 0.000 0.533 91 G N -0.093 108.755 108.800 0.080 0.000 2.448 91 G HA2 0.403 4.359 3.960 -0.008 0.000 0.285 91 G HA3 0.403 4.359 3.960 -0.008 0.000 0.285 91 G C -0.195 174.669 174.900 -0.059 0.000 1.176 91 G CA 0.003 45.098 45.100 -0.009 0.000 0.852 91 G HN 0.193 nan 8.290 nan 0.000 0.530 92 S N 0.229 115.811 115.700 -0.195 0.000 2.545 92 S HA 0.434 4.899 4.470 -0.008 0.000 0.275 92 S C -0.288 174.045 174.600 -0.446 0.000 1.299 92 S CA -0.578 57.516 58.200 -0.177 0.000 1.048 92 S CB 0.094 63.223 63.200 -0.118 0.000 0.938 92 S HN 0.582 nan 8.310 nan 0.000 0.496 93 H N 1.659 120.715 119.070 -0.023 0.000 2.946 93 H HA 0.476 5.028 4.556 -0.005 0.000 0.365 93 H C -0.849 174.462 175.328 -0.028 0.000 1.197 93 H CA -0.658 55.338 56.048 -0.087 0.000 1.131 93 H CB 2.001 31.741 29.762 -0.036 0.000 1.849 93 H HN 0.526 nan 8.280 nan 0.000 0.555 94 T N 2.260 116.837 114.554 0.038 0.000 2.879 94 T HA 0.443 4.788 4.350 -0.008 0.000 0.290 94 T C 0.163 174.957 174.700 0.155 0.000 0.993 94 T CA -0.561 61.576 62.100 0.062 0.000 0.975 94 T CB 1.061 69.921 68.868 -0.015 0.000 0.981 94 T HN 0.276 nan 8.240 nan 0.000 0.439 95 I N 2.913 123.600 120.570 0.195 0.000 2.412 95 I HA 0.476 4.641 4.170 -0.008 0.000 0.296 95 I C -0.019 176.138 176.117 0.065 0.000 0.987 95 I CA -0.762 60.676 61.300 0.230 0.000 1.180 95 I CB 1.822 40.015 38.000 0.321 0.000 1.340 95 I HN 0.435 nan 8.210 nan 0.000 0.455 96 Q N 4.183 124.017 119.800 0.056 0.000 2.397 96 Q HA 0.754 5.090 4.340 -0.008 0.000 0.275 96 Q C -1.562 174.371 176.000 -0.113 0.000 1.090 96 Q CA -0.800 54.975 55.803 -0.046 0.000 0.809 96 Q CB 3.565 32.304 28.738 0.002 0.000 1.362 96 Q HN 0.384 nan 8.270 nan 0.000 0.431 97 V N 2.162 121.953 119.914 -0.207 0.000 2.841 97 V HA 0.578 4.694 4.120 -0.008 0.000 0.310 97 V C -0.908 175.051 176.094 -0.225 0.000 1.090 97 V CA -0.666 61.468 62.300 -0.277 0.000 0.930 97 V CB 2.072 33.638 31.823 -0.429 0.000 1.014 97 V HN 0.645 nan 8.190 nan 0.000 0.425 98 I N 2.666 123.104 120.570 -0.220 0.000 2.465 98 I HA 0.684 4.849 4.170 -0.008 0.000 0.291 98 I C -0.324 175.678 176.117 -0.191 0.000 1.014 98 I CA -0.242 60.856 61.300 -0.338 0.000 1.093 98 I CB 2.083 39.789 38.000 -0.488 0.000 1.267 98 I HN 0.645 nan 8.210 nan 0.000 0.431 99 S N 3.902 119.491 115.700 -0.185 0.000 2.614 99 S HA 0.919 5.385 4.470 -0.008 0.000 0.275 99 S C -0.633 173.884 174.600 -0.139 0.000 1.161 99 S CA -0.155 57.937 58.200 -0.181 0.000 0.969 99 S CB 1.593 64.816 63.200 0.039 0.000 1.059 99 S HN 1.040 nan 8.310 nan 0.000 0.482 100 G N 1.516 110.091 108.800 -0.375 0.000 2.325 100 G HA2 0.498 4.453 3.960 -0.008 0.000 0.295 100 G HA3 0.498 4.453 3.960 -0.008 0.000 0.295 100 G C -1.052 173.885 174.900 0.061 0.000 1.274 100 G CA 0.100 45.203 45.100 0.005 0.000 0.857 100 G HN 1.734 nan 8.290 nan 0.000 0.499 101 c N -1.252 117.483 118.600 0.225 0.000 2.698 101 c HA 0.903 5.468 4.570 -0.008 0.000 0.309 101 c C -0.655 173.586 174.090 0.253 0.000 1.186 101 c CA -1.111 55.356 56.329 0.229 0.000 1.474 101 c CB 1.111 43.697 42.510 0.127 0.000 2.020 101 c HN 0.859 nan 8.230 nan 0.000 0.474 102 E N 1.305 121.638 120.200 0.223 0.000 2.176 102 E HA 0.627 4.973 4.350 -0.008 0.000 0.267 102 E C -0.388 176.280 176.600 0.112 0.000 0.893 102 E CA -0.619 55.880 56.400 0.165 0.000 0.761 102 E CB 2.247 32.027 29.700 0.132 0.000 1.133 102 E HN 0.828 nan 8.360 nan 0.000 0.409 103 V N -0.260 119.715 119.914 0.103 0.000 2.864 103 V HA 0.868 4.983 4.120 -0.008 0.000 0.314 103 V C 0.437 176.563 176.094 0.054 0.000 1.073 103 V CA -0.733 61.612 62.300 0.076 0.000 0.956 103 V CB 1.600 33.472 31.823 0.082 0.000 1.023 103 V HN 0.670 nan 8.190 nan 0.000 0.435 104 G N 1.511 110.331 108.800 0.034 0.000 2.588 104 G HA2 0.403 4.358 3.960 -0.008 0.000 0.281 104 G HA3 0.403 4.358 3.960 -0.008 0.000 0.281 104 G C 0.973 175.890 174.900 0.027 0.000 1.236 104 G CA 0.046 45.153 45.100 0.011 0.000 0.969 104 G HN 1.579 nan 8.290 nan 0.000 0.504 105 S N -0.793 114.912 115.700 0.008 0.000 2.474 105 S HA -0.132 4.334 4.470 -0.008 0.000 0.235 105 S C 1.389 176.008 174.600 0.033 0.000 0.997 105 S CA 1.468 59.688 58.200 0.033 0.000 0.949 105 S CB -0.123 63.083 63.200 0.010 0.000 0.766 105 S HN 0.663 nan 8.310 nan 0.000 0.517 106 D N 0.596 121.007 120.400 0.018 0.000 2.349 106 D HA 0.221 4.856 4.640 -0.008 0.000 0.224 106 D C 1.422 177.728 176.300 0.010 0.000 1.029 106 D CA 0.539 54.545 54.000 0.010 0.000 0.879 106 D CB -0.846 39.956 40.800 0.004 0.000 0.906 106 D HN 0.524 nan 8.370 nan 0.000 0.528 107 G N 0.224 109.038 108.800 0.023 0.000 2.184 107 G HA2 -0.308 3.647 3.960 -0.008 0.000 0.264 107 G HA3 -0.308 3.647 3.960 -0.008 0.000 0.264 107 G C 0.277 175.184 174.900 0.012 0.000 0.975 107 G CA -0.090 45.020 45.100 0.016 0.000 0.642 107 G HN 0.350 nan 8.290 nan 0.000 0.536 108 R N -0.394 120.114 120.500 0.013 0.000 2.490 108 R HA 0.441 4.776 4.340 -0.008 0.000 0.278 108 R C 0.424 176.737 176.300 0.022 0.000 1.069 108 R CA -1.015 55.092 56.100 0.012 0.000 1.080 108 R CB 0.946 31.250 30.300 0.008 0.000 1.030 108 R HN 0.289 nan 8.270 nan 0.000 0.491 109 L N 3.477 124.713 121.223 0.021 0.000 2.534 109 L HA -0.008 4.327 4.340 -0.008 0.000 0.271 109 L C 0.975 177.866 176.870 0.035 0.000 1.178 109 L CA 0.719 55.580 54.840 0.034 0.000 0.907 109 L CB 0.185 42.263 42.059 0.031 0.000 1.164 109 L HN 0.641 nan 8.230 nan 0.000 0.482 110 L N 4.159 125.408 121.223 0.044 0.000 2.202 110 L HA 0.224 4.559 4.340 -0.008 0.000 0.205 110 L C 0.887 177.785 176.870 0.047 0.000 1.083 110 L CA 0.314 55.175 54.840 0.035 0.000 0.790 110 L CB -0.031 42.044 42.059 0.027 0.000 0.942 110 L HN 0.654 nan 8.230 nan 0.000 0.452 111 R N -0.520 120.027 120.500 0.080 0.000 2.536 111 R HA 0.450 4.785 4.340 -0.008 0.000 0.269 111 R C -1.146 175.271 176.300 0.194 0.000 1.113 111 R CA -0.339 55.825 56.100 0.107 0.000 0.948 111 R CB 1.598 31.942 30.300 0.074 0.000 1.237 111 R HN 0.009 nan 8.270 nan 0.000 0.441 112 G N 2.797 111.713 108.800 0.194 0.000 2.420 112 G HA2 0.637 4.592 3.960 -0.008 0.000 0.331 112 G HA3 0.637 4.592 3.960 -0.008 0.000 0.331 112 G C -1.592 173.514 174.900 0.344 0.000 1.168 112 G CA -0.517 44.726 45.100 0.238 0.000 0.936 112 G HN 0.608 nan 8.290 nan 0.000 0.479 113 Y N -1.513 118.866 120.300 0.132 0.000 2.656 113 Y HA 0.777 5.322 4.550 -0.008 0.000 0.334 113 Y C -1.054 174.958 175.900 0.188 0.000 1.179 113 Y CA -1.374 56.807 58.100 0.136 0.000 1.050 113 Y CB 1.792 40.319 38.460 0.112 0.000 1.308 113 Y HN 0.623 nan 8.280 nan 0.000 0.456 114 Q N 2.163 122.098 119.800 0.224 0.000 2.380 114 Q HA 0.366 4.702 4.340 -0.008 0.000 0.245 114 Q C -2.256 173.983 176.000 0.398 0.000 0.893 114 Q CA -0.472 55.459 55.803 0.213 0.000 0.922 114 Q CB 2.120 31.036 28.738 0.298 0.000 1.432 114 Q HN 0.906 nan 8.270 nan 0.000 0.434 115 Q N 2.460 122.462 119.800 0.337 0.000 2.321 115 Q HA 0.467 4.803 4.340 -0.008 0.000 0.270 115 Q C -1.724 174.486 176.000 0.350 0.000 1.032 115 Q CA -0.498 55.532 55.803 0.377 0.000 0.784 115 Q CB 2.164 31.074 28.738 0.287 0.000 1.264 115 Q HN 0.498 nan 8.270 nan 0.000 0.448 116 Y N 0.501 120.986 120.300 0.309 0.000 2.420 116 Y HA 0.783 5.329 4.550 -0.007 0.000 0.334 116 Y C -0.130 175.953 175.900 0.305 0.000 1.094 116 Y CA -0.648 57.643 58.100 0.318 0.000 1.126 116 Y CB 2.018 40.731 38.460 0.422 0.000 1.217 116 Y HN 0.667 nan 8.280 nan 0.000 0.462 117 A N 2.206 125.254 122.820 0.379 0.000 2.498 117 A HA 0.697 5.013 4.320 -0.008 0.000 0.298 117 A C -2.430 175.357 177.584 0.337 0.000 1.075 117 A CA -0.651 51.586 52.037 0.334 0.000 0.714 117 A CB 1.277 20.398 19.000 0.202 0.000 1.299 117 A HN 0.609 nan 8.150 nan 0.000 0.407 118 Y N 0.992 121.379 120.300 0.146 0.000 2.391 118 Y HA 0.432 4.978 4.550 -0.006 0.000 0.341 118 Y C -0.314 175.603 175.900 0.029 0.000 0.965 118 Y CA -1.036 57.087 58.100 0.038 0.000 1.067 118 Y CB 1.335 39.760 38.460 -0.058 0.000 1.199 118 Y HN 0.880 nan 8.280 nan 0.000 0.450 119 D N 4.536 124.712 120.400 -0.374 0.000 2.702 119 D HA -0.193 4.442 4.640 -0.008 0.000 0.233 119 D C 1.197 177.428 176.300 -0.115 0.000 1.164 119 D CA 2.028 55.839 54.000 -0.315 0.000 0.638 119 D CB -1.082 39.431 40.800 -0.478 0.000 1.041 119 D HN 1.269 nan 8.370 nan 0.000 0.422 120 G N -2.010 106.775 108.800 -0.025 0.000 2.179 120 G HA2 -0.342 3.613 3.960 -0.008 0.000 0.260 120 G HA3 -0.342 3.613 3.960 -0.008 0.000 0.260 120 G C 0.449 175.381 174.900 0.052 0.000 0.977 120 G CA 0.366 45.475 45.100 0.015 0.000 0.641 120 G HN 0.614 nan 8.290 nan 0.000 0.533 121 C N 1.137 120.488 119.300 0.085 0.000 2.456 121 C HA 0.605 5.060 4.460 -0.008 0.000 0.325 121 C C 0.195 175.306 174.990 0.201 0.000 1.217 121 C CA -1.314 57.779 59.018 0.125 0.000 1.687 121 C CB 1.429 29.240 27.740 0.119 0.000 2.270 121 C HN 0.456 nan 8.230 nan 0.000 0.499 122 D N 0.660 121.171 120.400 0.185 0.000 2.525 122 D HA -0.002 4.633 4.640 -0.008 0.000 0.235 122 D C -0.032 176.449 176.300 0.301 0.000 1.137 122 D CA 0.707 54.844 54.000 0.228 0.000 0.868 122 D CB 0.569 41.469 40.800 0.165 0.000 1.180 122 D HN 0.731 nan 8.370 nan 0.000 0.465 123 Y N 2.500 122.926 120.300 0.210 0.000 2.740 123 Y HA 0.380 4.926 4.550 -0.007 0.000 0.257 123 Y C 0.163 176.137 175.900 0.124 0.000 1.064 123 Y CA 0.030 58.246 58.100 0.194 0.000 1.351 123 Y CB 0.663 39.275 38.460 0.254 0.000 1.439 123 Y HN 0.419 nan 8.280 nan 0.000 0.488 124 I N 0.649 121.357 120.570 0.229 0.000 2.827 124 I HA 0.675 4.840 4.170 -0.008 0.000 0.298 124 I C -1.786 174.550 176.117 0.366 0.000 1.235 124 I CA -1.041 60.328 61.300 0.115 0.000 1.021 124 I CB 2.105 40.035 38.000 -0.118 0.000 1.259 124 I HN 0.169 nan 8.210 nan 0.000 0.427 125 A N 5.850 128.901 122.820 0.385 0.000 2.475 125 A HA 0.684 4.999 4.320 -0.008 0.000 0.301 125 A C -1.746 176.137 177.584 0.498 0.000 1.059 125 A CA -0.540 51.759 52.037 0.437 0.000 0.710 125 A CB 1.682 20.858 19.000 0.293 0.000 1.288 125 A HN 0.646 nan 8.150 nan 0.000 0.408 126 L N 1.873 123.358 121.223 0.438 0.000 2.360 126 L HA 0.294 4.630 4.340 -0.008 0.000 0.276 126 L C 0.253 177.157 176.870 0.056 0.000 1.121 126 L CA 0.232 55.142 54.840 0.117 0.000 0.845 126 L CB -0.009 42.060 42.059 0.016 0.000 1.143 126 L HN 0.782 nan 8.230 nan 0.000 0.452 127 N N 2.125 120.794 118.700 -0.052 0.000 2.399 127 N HA -0.029 4.706 4.740 -0.008 0.000 0.250 127 N C 0.758 176.258 175.510 -0.017 0.000 1.272 127 N CA 0.021 53.062 53.050 -0.014 0.000 0.928 127 N CB 0.657 39.123 38.487 -0.036 0.000 1.158 127 N HN 0.640 nan 8.380 nan 0.000 0.463 128 E N 0.233 120.438 120.200 0.008 0.000 2.209 128 E HA -0.200 4.145 4.350 -0.008 0.000 0.196 128 E C 1.027 177.624 176.600 -0.006 0.000 0.993 128 E CA 1.552 57.960 56.400 0.014 0.000 0.819 128 E CB -0.511 29.197 29.700 0.013 0.000 0.745 128 E HN 0.711 nan 8.360 nan 0.000 0.477 129 D N 0.149 120.531 120.400 -0.030 0.000 2.348 129 D HA -0.123 4.513 4.640 -0.008 0.000 0.216 129 D C 1.133 177.396 176.300 -0.061 0.000 0.970 129 D CA 0.422 54.398 54.000 -0.039 0.000 0.889 129 D CB -0.518 40.256 40.800 -0.042 0.000 0.912 129 D HN 0.418 nan 8.370 nan 0.000 0.524 130 L N -2.001 119.168 121.223 -0.091 0.000 4.232 130 L HA -0.285 4.050 4.340 -0.008 0.000 0.415 130 L C 0.775 177.534 176.870 -0.185 0.000 1.168 130 L CA 0.847 55.610 54.840 -0.127 0.000 0.966 130 L CB -2.258 39.768 42.059 -0.055 0.000 2.052 130 L HN 0.121 nan 8.230 nan 0.000 0.887 131 K N -2.045 118.228 120.400 -0.212 0.000 2.474 131 K HA 0.226 4.542 4.320 -0.008 0.000 0.202 131 K C 0.767 177.185 176.600 -0.304 0.000 1.248 131 K CA 1.040 57.208 56.287 -0.198 0.000 0.946 131 K CB 1.383 33.826 32.500 -0.095 0.000 1.102 131 K HN 0.666 nan 8.250 nan 0.000 0.541 132 T N -2.095 112.238 114.554 -0.368 0.000 2.887 132 T HA 0.724 5.069 4.350 -0.008 0.000 0.292 132 T C -1.087 173.320 174.700 -0.488 0.000 1.087 132 T CA -0.951 60.938 62.100 -0.352 0.000 1.009 132 T CB 1.388 70.209 68.868 -0.077 0.000 1.203 132 T HN 0.323 nan 8.240 nan 0.000 0.518 133 W N -0.023 121.337 121.300 0.100 0.000 2.689 133 W HA 0.595 5.250 4.660 -0.008 0.000 0.340 133 W C -0.415 176.135 176.519 0.053 0.000 1.060 133 W CA -0.797 56.611 57.345 0.106 0.000 1.218 133 W CB 1.974 31.510 29.460 0.126 0.000 1.410 133 W HN 0.576 nan 8.180 nan 0.000 0.528 134 T N 2.509 117.235 114.554 0.286 0.000 2.772 134 T HA 0.593 4.938 4.350 -0.008 0.000 0.288 134 T C -0.095 174.659 174.700 0.090 0.000 0.994 134 T CA -0.450 61.740 62.100 0.150 0.000 0.951 134 T CB 0.647 69.582 68.868 0.112 0.000 0.933 134 T HN 0.502 nan 8.240 nan 0.000 0.447 135 A N 2.282 125.095 122.820 -0.012 0.000 2.331 135 A HA 0.724 5.040 4.320 -0.008 0.000 0.283 135 A C 1.323 178.838 177.584 -0.116 0.000 1.142 135 A CA -0.445 51.498 52.037 -0.157 0.000 0.812 135 A CB 0.381 19.220 19.000 -0.270 0.000 1.074 135 A HN 0.958 nan 8.150 nan 0.000 0.497 136 A N 1.718 124.453 122.820 -0.142 0.000 2.081 136 A HA 0.368 4.683 4.320 -0.008 0.000 0.214 136 A C 0.571 178.125 177.584 -0.049 0.000 1.158 136 A CA 1.457 53.465 52.037 -0.049 0.000 0.724 136 A CB -0.242 18.773 19.000 0.025 0.000 0.826 136 A HN 0.937 nan 8.150 nan 0.000 0.463 137 D N -4.156 116.172 120.400 -0.120 0.000 2.759 137 D HA 0.306 4.941 4.640 -0.008 0.000 0.321 137 D C 0.530 176.721 176.300 -0.181 0.000 1.267 137 D CA -0.677 53.275 54.000 -0.079 0.000 0.933 137 D CB -0.127 40.702 40.800 0.047 0.000 1.431 137 D HN -0.196 nan 8.370 nan 0.000 0.504 138 M N 0.034 119.538 119.600 -0.161 0.000 2.159 138 M HA 0.038 4.514 4.480 -0.008 0.000 0.263 138 M C 1.987 178.064 176.300 -0.371 0.000 1.063 138 M CA 1.816 56.979 55.300 -0.229 0.000 1.110 138 M CB -1.497 31.001 32.600 -0.171 0.000 1.374 138 M HN 0.698 nan 8.290 nan 0.000 0.411 139 A N 0.111 122.680 122.820 -0.418 0.000 1.902 139 A HA 0.020 4.336 4.320 -0.008 0.000 0.217 139 A C 2.370 179.615 177.584 -0.566 0.000 1.181 139 A CA 1.988 53.681 52.037 -0.574 0.000 0.623 139 A CB -0.891 17.669 19.000 -0.734 0.000 0.818 139 A HN 0.472 nan 8.150 nan 0.000 0.443 140 A N -0.576 121.850 122.820 -0.657 0.000 2.067 140 A HA 0.062 4.378 4.320 -0.008 0.000 0.219 140 A C 2.062 179.217 177.584 -0.714 0.000 1.158 140 A CA 1.179 52.609 52.037 -1.012 0.000 0.661 140 A CB -0.530 17.688 19.000 -1.303 0.000 0.801 140 A HN 0.480 nan 8.150 nan 0.000 0.452 141 L N -0.621 120.242 121.223 -0.600 0.000 2.141 141 L HA -0.168 4.168 4.340 -0.008 0.000 0.209 141 L C 2.319 178.683 176.870 -0.844 0.000 1.094 141 L CA 1.046 55.481 54.840 -0.676 0.000 0.763 141 L CB -0.428 41.317 42.059 -0.524 0.000 0.908 141 L HN 0.413 nan 8.230 nan 0.000 0.437 142 I N -0.841 119.303 120.570 -0.710 0.000 2.226 142 I HA -0.270 3.895 4.170 -0.008 0.000 0.245 142 I C 2.455 178.224 176.117 -0.580 0.000 1.100 142 I CA 1.451 62.364 61.300 -0.644 0.000 1.374 142 I CB -0.609 36.851 38.000 -0.901 0.000 1.057 142 I HN 0.208 nan 8.210 nan 0.000 0.413 143 T N 0.633 114.795 114.554 -0.652 0.000 2.708 143 T HA -0.232 4.114 4.350 -0.008 0.000 0.266 143 T C 1.915 176.040 174.700 -0.958 0.000 1.037 143 T CA 1.573 63.186 62.100 -0.812 0.000 1.146 143 T CB -0.214 68.122 68.868 -0.886 0.000 0.865 143 T HN 0.304 nan 8.240 nan 0.000 0.435 144 K N 0.203 120.130 120.400 -0.788 0.000 2.020 144 K HA -0.234 4.081 4.320 -0.008 0.000 0.212 144 K C 2.223 178.674 176.600 -0.247 0.000 1.050 144 K CA 1.687 57.642 56.287 -0.554 0.000 0.929 144 K CB -0.177 32.095 32.500 -0.381 0.000 0.714 144 K HN 0.386 nan 8.250 nan 0.000 0.443 145 H N 0.442 119.373 119.070 -0.230 0.000 2.387 145 H HA -0.088 4.464 4.556 -0.007 0.000 0.299 145 H C 1.995 177.264 175.328 -0.098 0.000 1.090 145 H CA 1.421 57.395 56.048 -0.123 0.000 1.332 145 H CB -0.145 29.541 29.762 -0.127 0.000 1.386 145 H HN 0.313 nan 8.280 nan 0.000 0.516 146 K N 0.016 120.375 120.400 -0.069 0.000 2.025 146 K HA -0.139 4.177 4.320 -0.008 0.000 0.207 146 K C 1.846 178.505 176.600 0.099 0.000 1.049 146 K CA 1.092 57.360 56.287 -0.032 0.000 0.933 146 K CB -0.036 32.390 32.500 -0.124 0.000 0.714 146 K HN 0.157 nan 8.250 nan 0.000 0.438 147 W N 1.902 123.095 121.300 -0.179 0.000 2.388 147 W HA -0.032 4.623 4.660 -0.009 0.000 0.294 147 W C 1.797 178.337 176.519 0.036 0.000 1.212 147 W CA 0.602 57.839 57.345 -0.181 0.000 1.271 147 W CB -0.656 28.456 29.460 -0.580 0.000 1.126 147 W HN 0.273 nan 8.180 nan 0.000 0.535 148 E N -0.233 120.148 120.200 0.303 0.000 2.153 148 E HA -0.208 4.137 4.350 -0.008 0.000 0.194 148 E C 1.956 178.672 176.600 0.194 0.000 0.988 148 E CA 1.049 57.634 56.400 0.308 0.000 0.811 148 E CB -0.146 29.719 29.700 0.274 0.000 0.746 148 E HN 0.165 nan 8.360 nan 0.000 0.466 149 Q N -0.785 119.102 119.800 0.144 0.000 2.432 149 Q HA 0.073 4.408 4.340 -0.008 0.000 0.205 149 Q C 1.184 177.240 176.000 0.094 0.000 0.945 149 Q CA 0.650 56.509 55.803 0.093 0.000 0.924 149 Q CB 0.717 29.492 28.738 0.061 0.000 1.016 149 Q HN 0.192 nan 8.270 nan 0.000 0.503 150 A N -0.621 122.274 122.820 0.126 0.000 2.470 150 A HA 0.477 4.793 4.320 -0.008 0.000 0.251 150 A C 1.228 178.867 177.584 0.093 0.000 1.245 150 A CA 0.395 52.492 52.037 0.100 0.000 0.932 150 A CB 0.122 19.187 19.000 0.109 0.000 1.037 150 A HN 0.265 nan 8.150 nan 0.000 0.522 151 G N 0.409 109.280 108.800 0.119 0.000 2.225 151 G HA2 -0.344 3.611 3.960 -0.008 0.000 0.267 151 G HA3 -0.344 3.611 3.960 -0.008 0.000 0.267 151 G C 0.697 175.664 174.900 0.111 0.000 1.024 151 G CA 1.000 46.164 45.100 0.108 0.000 0.784 151 G HN 0.560 nan 8.290 nan 0.000 0.507 152 E N 0.366 120.657 120.200 0.151 0.000 2.110 152 E HA 0.127 4.473 4.350 -0.008 0.000 0.193 152 E C 2.702 179.420 176.600 0.197 0.000 0.988 152 E CA 2.229 58.678 56.400 0.081 0.000 0.804 152 E CB -0.660 28.967 29.700 -0.123 0.000 0.745 152 E HN 0.966 nan 8.360 nan 0.000 0.458 153 A N 0.474 123.497 122.820 0.339 0.000 1.933 153 A HA -0.221 4.095 4.320 -0.008 0.000 0.218 153 A C 2.261 179.872 177.584 0.045 0.000 1.175 153 A CA 2.141 54.264 52.037 0.142 0.000 0.628 153 A CB -0.975 18.011 19.000 -0.023 0.000 0.814 153 A HN 0.349 nan 8.150 nan 0.000 0.444 154 E N -0.080 120.157 120.200 0.061 0.000 2.107 154 E HA -0.168 4.178 4.350 -0.008 0.000 0.191 154 E C 2.220 178.846 176.600 0.044 0.000 0.982 154 E CA 1.211 57.634 56.400 0.039 0.000 0.809 154 E CB -0.571 29.153 29.700 0.039 0.000 0.756 154 E HN 0.732 nan 8.360 nan 0.000 0.459 155 R N -0.669 119.859 120.500 0.047 0.000 2.075 155 R HA -0.042 4.293 4.340 -0.008 0.000 0.232 155 R C 2.611 178.951 176.300 0.066 0.000 1.126 155 R CA 1.655 57.779 56.100 0.039 0.000 0.963 155 R CB -0.511 29.792 30.300 0.004 0.000 0.858 155 R HN 0.428 nan 8.270 nan 0.000 0.435 156 L N 1.149 122.411 121.223 0.066 0.000 2.109 156 L HA -0.065 4.270 4.340 -0.008 0.000 0.207 156 L C 2.405 179.358 176.870 0.137 0.000 1.086 156 L CA 1.692 56.597 54.840 0.108 0.000 0.760 156 L CB -0.591 41.529 42.059 0.102 0.000 0.910 156 L HN 0.110 nan 8.230 nan 0.000 0.437 157 R N -0.401 120.140 120.500 0.068 0.000 2.081 157 R HA -0.156 4.179 4.340 -0.008 0.000 0.235 157 R C 2.125 178.461 176.300 0.060 0.000 1.131 157 R CA 1.420 57.548 56.100 0.048 0.000 0.960 157 R CB -0.374 29.931 30.300 0.009 0.000 0.856 157 R HN 0.480 nan 8.270 nan 0.000 0.436 158 A N 0.154 123.016 122.820 0.071 0.000 1.933 158 A HA -0.228 4.087 4.320 -0.008 0.000 0.218 158 A C 2.001 179.637 177.584 0.087 0.000 1.175 158 A CA 1.398 53.475 52.037 0.066 0.000 0.628 158 A CB -0.863 18.177 19.000 0.066 0.000 0.814 158 A HN 0.652 nan 8.150 nan 0.000 0.444 159 Y N 0.533 120.851 120.300 0.029 0.000 2.145 159 Y HA -0.144 4.402 4.550 -0.008 0.000 0.286 159 Y C 1.899 177.838 175.900 0.066 0.000 1.145 159 Y CA 1.941 60.067 58.100 0.043 0.000 1.148 159 Y CB -0.344 38.131 38.460 0.026 0.000 0.981 159 Y HN 0.200 nan 8.280 nan 0.000 0.507 160 L N -0.043 121.144 121.223 -0.060 0.000 2.093 160 L HA -0.148 4.188 4.340 -0.008 0.000 0.208 160 L C 2.192 178.999 176.870 -0.104 0.000 1.085 160 L CA 1.643 56.415 54.840 -0.114 0.000 0.755 160 L CB -0.461 41.640 42.059 0.070 0.000 0.904 160 L HN 0.267 nan 8.230 nan 0.000 0.435 161 E N -0.441 119.728 120.200 -0.051 0.000 2.299 161 E HA -0.009 4.337 4.350 -0.008 0.000 0.193 161 E C 1.696 178.269 176.600 -0.046 0.000 0.998 161 E CA 0.584 56.966 56.400 -0.031 0.000 0.851 161 E CB 0.195 29.891 29.700 -0.007 0.000 0.795 161 E HN 0.528 nan 8.360 nan 0.000 0.492 162 G N 0.484 109.244 108.800 -0.067 0.000 2.583 162 G HA2 -0.075 3.880 3.960 -0.008 0.000 0.214 162 G HA3 -0.075 3.880 3.960 -0.008 0.000 0.214 162 G C 1.324 176.196 174.900 -0.047 0.000 2.072 162 G CA 0.408 45.485 45.100 -0.038 0.000 0.745 162 G HN 0.015 nan 8.290 nan 0.000 0.762 163 T N 0.516 115.057 114.554 -0.022 0.000 2.624 163 T HA -0.310 4.035 4.350 -0.008 0.000 0.266 163 T C 2.280 176.999 174.700 0.031 0.000 1.050 163 T CA 1.830 63.986 62.100 0.093 0.000 1.163 163 T CB -0.788 68.160 68.868 0.133 0.000 0.861 163 T HN 0.377 nan 8.240 nan 0.000 0.443 164 c N 0.878 119.258 118.600 -0.367 0.000 2.436 164 c HA -0.038 4.527 4.570 -0.008 0.000 0.277 164 c C 2.820 176.914 174.090 0.006 0.000 1.241 164 c CA 0.680 56.870 56.329 -0.231 0.000 1.721 164 c CB -1.258 40.983 42.510 -0.448 0.000 2.043 164 c HN 0.424 nan 8.230 nan 0.000 0.472 165 V N 0.738 120.629 119.914 -0.040 0.000 2.343 165 V HA -0.216 3.900 4.120 -0.008 0.000 0.247 165 V C 2.384 178.459 176.094 -0.032 0.000 1.051 165 V CA 2.508 64.802 62.300 -0.010 0.000 1.036 165 V CB -0.805 31.004 31.823 -0.023 0.000 0.654 165 V HN 0.607 nan 8.190 nan 0.000 0.451 166 E N -1.259 118.911 120.200 -0.051 0.000 2.072 166 E HA -0.234 4.111 4.350 -0.008 0.000 0.191 166 E C 2.018 178.444 176.600 -0.290 0.000 0.985 166 E CA 1.717 58.020 56.400 -0.163 0.000 0.801 166 E CB -0.213 29.377 29.700 -0.184 0.000 0.750 166 E HN 0.716 nan 8.360 nan 0.000 0.452 167 W N 0.562 121.746 121.300 -0.194 0.000 2.436 167 W HA -0.059 4.596 4.660 -0.007 0.000 0.284 167 W C 2.088 178.270 176.519 -0.562 0.000 1.225 167 W CA 0.153 57.251 57.345 -0.413 0.000 1.271 167 W CB -0.373 28.921 29.460 -0.277 0.000 1.114 167 W HN 0.127 nan 8.180 nan 0.000 0.559 168 L N 1.211 122.428 121.223 -0.010 0.000 2.012 168 L HA -0.174 4.161 4.340 -0.008 0.000 0.210 168 L C 2.326 179.142 176.870 -0.091 0.000 1.073 168 L CA 1.934 56.796 54.840 0.037 0.000 0.748 168 L CB -0.848 41.271 42.059 0.100 0.000 0.891 168 L HN -0.064 nan 8.230 nan 0.000 0.431 169 R N -0.696 119.722 120.500 -0.136 0.000 2.083 169 R HA -0.206 4.130 4.340 -0.008 0.000 0.237 169 R C 2.480 178.652 176.300 -0.214 0.000 1.137 169 R CA 1.801 57.801 56.100 -0.166 0.000 0.951 169 R CB -0.475 29.733 30.300 -0.154 0.000 0.851 169 R HN 0.411 nan 8.270 nan 0.000 0.434 170 R N 0.074 120.387 120.500 -0.311 0.000 2.083 170 R HA -0.203 4.133 4.340 -0.008 0.000 0.237 170 R C 1.954 178.171 176.300 -0.137 0.000 1.137 170 R CA 1.805 57.722 56.100 -0.304 0.000 0.951 170 R CB -0.272 29.724 30.300 -0.506 0.000 0.851 170 R HN 0.209 nan 8.270 nan 0.000 0.434 171 Y N 0.630 120.924 120.300 -0.010 0.000 2.242 171 Y HA -0.126 4.421 4.550 -0.006 0.000 0.291 171 Y C 2.135 177.828 175.900 -0.344 0.000 1.137 171 Y CA 0.785 58.865 58.100 -0.033 0.000 1.181 171 Y CB -0.608 37.857 38.460 0.009 0.000 0.989 171 Y HN 0.055 nan 8.280 nan 0.000 0.527 172 L N 0.008 121.129 121.223 -0.170 0.000 2.046 172 L HA -0.237 4.099 4.340 -0.008 0.000 0.208 172 L C 2.568 179.248 176.870 -0.318 0.000 1.077 172 L CA 1.639 56.286 54.840 -0.321 0.000 0.747 172 L CB -0.504 41.346 42.059 -0.348 0.000 0.896 172 L HN 0.140 nan 8.230 nan 0.000 0.432 173 K N 0.216 120.479 120.400 -0.227 0.000 2.032 173 K HA -0.203 4.113 4.320 -0.008 0.000 0.209 173 K C 1.877 178.363 176.600 -0.191 0.000 1.048 173 K CA 1.811 57.989 56.287 -0.181 0.000 0.927 173 K CB 0.017 32.433 32.500 -0.140 0.000 0.712 173 K HN 0.251 nan 8.250 nan 0.000 0.441 174 N N -0.343 118.248 118.700 -0.181 0.000 2.331 174 N HA -0.058 4.677 4.740 -0.008 0.000 0.180 174 N C 1.393 176.670 175.510 -0.389 0.000 1.019 174 N CA 1.275 54.252 53.050 -0.122 0.000 0.881 174 N CB -0.019 38.546 38.487 0.129 0.000 0.972 174 N HN 0.370 nan 8.380 nan 0.000 0.435 175 G N -0.896 107.353 108.800 -0.918 0.000 3.233 175 G HA2 0.073 4.028 3.960 -0.008 0.000 0.234 175 G HA3 0.073 4.028 3.960 -0.008 0.000 0.234 175 G C 0.329 174.785 174.900 -0.741 0.000 1.137 175 G CA -0.208 43.956 45.100 -1.560 0.000 0.763 175 G HN 0.134 nan 8.290 nan 0.000 0.549 182 T N -0.261 114.451 114.554 0.264 0.000 2.900 182 T HA 0.666 5.011 4.350 -0.008 0.000 0.295 182 T C -1.077 173.803 174.700 0.302 0.000 1.044 182 T CA -0.781 61.528 62.100 0.348 0.000 0.995 182 T CB 2.275 71.314 68.868 0.284 0.000 1.072 182 T HN 0.514 nan 8.240 nan 0.000 0.473 183 D N 2.025 122.643 120.400 0.364 0.000 2.593 183 D HA 0.382 5.018 4.640 -0.008 0.000 0.251 183 D C -0.336 176.098 176.300 0.223 0.000 1.140 183 D CA -0.441 53.712 54.000 0.255 0.000 0.855 183 D CB 2.190 43.135 40.800 0.241 0.000 1.267 183 D HN 0.535 nan 8.370 nan 0.000 0.532 184 S N 2.596 118.388 115.700 0.154 0.000 2.572 184 S HA 0.247 4.712 4.470 -0.008 0.000 0.279 184 S C -2.055 172.566 174.600 0.034 0.000 1.341 184 S CA -0.827 57.418 58.200 0.075 0.000 1.043 184 S CB 0.688 63.941 63.200 0.088 0.000 0.887 184 S HN 0.364 nan 8.310 nan 0.000 0.516 185 P HA 0.215 nan 4.420 nan 0.000 0.275 185 P C -1.059 176.292 177.300 0.085 0.000 1.228 185 P CA -0.367 62.770 63.100 0.060 0.000 0.786 185 P CB 0.505 32.125 31.700 -0.133 0.000 0.927 186 K N 1.274 121.764 120.400 0.150 0.000 2.185 186 K HA 0.679 4.995 4.320 -0.008 0.000 0.269 186 K C -0.294 176.424 176.600 0.198 0.000 0.987 186 K CA -0.662 55.706 56.287 0.135 0.000 0.865 186 K CB 1.787 34.360 32.500 0.121 0.000 1.090 186 K HN 0.492 nan 8.250 nan 0.000 0.450 187 A N 3.047 125.968 122.820 0.169 0.000 2.380 187 A HA 0.660 4.975 4.320 -0.008 0.000 0.315 187 A C -1.095 176.657 177.584 0.279 0.000 1.101 187 A CA -0.645 51.511 52.037 0.198 0.000 0.771 187 A CB 0.935 19.972 19.000 0.062 0.000 1.287 187 A HN 0.948 nan 8.150 nan 0.000 0.436 188 H N -1.174 118.015 119.070 0.198 0.000 3.042 188 H HA 0.639 5.190 4.556 -0.008 0.000 0.346 188 H C -2.270 173.256 175.328 0.329 0.000 1.294 188 H CA -0.868 55.301 56.048 0.202 0.000 1.141 188 H CB 0.727 30.578 29.762 0.150 0.000 1.872 188 H HN 0.461 nan 8.280 nan 0.000 0.541 189 V N 2.340 122.456 119.914 0.338 0.000 2.417 189 V HA 0.382 4.498 4.120 -0.008 0.000 0.291 189 V C 0.554 176.967 176.094 0.531 0.000 1.024 189 V CA -0.232 62.311 62.300 0.405 0.000 0.861 189 V CB 1.452 33.580 31.823 0.507 0.000 0.985 189 V HN 1.018 nan 8.190 nan 0.000 0.436 190 T N 0.819 115.615 114.554 0.405 0.000 2.944 190 T HA 0.531 4.877 4.350 -0.008 0.000 0.284 190 T C -0.619 173.911 174.700 -0.283 0.000 1.010 190 T CA -0.630 61.591 62.100 0.201 0.000 1.025 190 T CB 1.809 70.838 68.868 0.267 0.000 1.079 190 T HN 0.691 nan 8.240 nan 0.000 0.516 191 H N 0.953 119.468 119.070 -0.925 0.000 2.609 191 H HA 0.380 4.931 4.556 -0.008 0.000 0.344 191 H C -1.155 173.538 175.328 -1.057 0.000 1.040 191 H CA -0.497 54.864 56.048 -1.145 0.000 1.216 191 H CB 1.054 29.665 29.762 -1.918 0.000 1.529 191 H HN 0.763 nan 8.280 nan 0.000 0.519 192 H N 1.998 120.842 119.070 -0.377 0.000 2.851 192 H HA 0.175 4.728 4.556 -0.006 0.000 0.372 192 H C -0.087 175.097 175.328 -0.241 0.000 1.158 192 H CA -0.693 55.236 56.048 -0.199 0.000 1.159 192 H CB 2.043 31.698 29.762 -0.178 0.000 1.757 192 H HN 0.629 nan 8.280 nan 0.000 0.546 193 S N 2.464 118.162 115.700 -0.005 0.000 2.592 193 S HA 0.523 4.988 4.470 -0.008 0.000 0.271 193 S C 0.310 174.868 174.600 -0.070 0.000 1.326 193 S CA -0.796 57.374 58.200 -0.049 0.000 1.024 193 S CB 1.467 64.665 63.200 -0.004 0.000 0.921 193 S HN 0.433 nan 8.310 nan 0.000 0.527 194 R N 0.305 120.754 120.500 -0.085 0.000 2.867 194 R HA 0.531 4.866 4.340 -0.008 0.000 0.268 194 R C -3.152 173.113 176.300 -0.057 0.000 1.014 194 R CA -2.511 53.541 56.100 -0.080 0.000 0.946 194 R CB 0.344 30.578 30.300 -0.110 0.000 1.208 194 R HN 0.399 nan 8.270 nan 0.000 0.477 195 P HA -0.073 nan 4.420 nan 0.000 0.255 195 P C -0.297 176.980 177.300 -0.039 0.000 1.151 195 P CA 0.774 63.852 63.100 -0.037 0.000 0.767 195 P CB 0.286 31.965 31.700 -0.035 0.000 0.736 196 E N 1.536 121.718 120.200 -0.029 0.000 2.445 196 E HA -0.063 4.282 4.350 -0.008 0.000 0.189 196 E C 0.903 177.487 176.600 -0.026 0.000 1.069 196 E CA 0.133 56.516 56.400 -0.028 0.000 0.871 196 E CB -0.358 29.332 29.700 -0.016 0.000 0.991 196 E HN 0.493 nan 8.360 nan 0.000 0.481 197 D N 0.662 121.045 120.400 -0.028 0.000 2.379 197 D HA -0.104 4.531 4.640 -0.008 0.000 0.243 197 D C 0.073 176.341 176.300 -0.053 0.000 1.088 197 D CA 0.455 54.435 54.000 -0.033 0.000 0.925 197 D CB 0.116 40.901 40.800 -0.025 0.000 0.888 197 D HN -0.139 nan 8.370 nan 0.000 0.529 198 K N -0.140 120.217 120.400 -0.073 0.000 2.443 198 K HA 0.563 4.878 4.320 -0.008 0.000 0.251 198 K C -0.612 175.896 176.600 -0.153 0.000 0.972 198 K CA -1.079 55.139 56.287 -0.115 0.000 0.833 198 K CB 2.921 35.353 32.500 -0.114 0.000 1.317 198 K HN 0.016 nan 8.250 nan 0.000 0.441 199 V N -2.145 117.625 119.914 -0.239 0.000 3.007 199 V HA 0.642 4.757 4.120 -0.008 0.000 0.311 199 V C -0.489 175.350 176.094 -0.425 0.000 1.120 199 V CA -0.670 61.413 62.300 -0.361 0.000 0.980 199 V CB 1.958 33.453 31.823 -0.546 0.000 1.033 199 V HN 0.662 nan 8.190 nan 0.000 0.429 200 T N 4.609 118.903 114.554 -0.433 0.000 2.767 200 T HA 0.676 5.021 4.350 -0.008 0.000 0.284 200 T C -0.365 174.053 174.700 -0.470 0.000 0.973 200 T CA -0.225 61.647 62.100 -0.379 0.000 0.996 200 T CB 0.853 69.589 68.868 -0.221 0.000 0.927 200 T HN 0.633 nan 8.240 nan 0.000 0.456 201 L N 3.628 124.551 121.223 -0.500 0.000 2.296 201 L HA 0.620 4.955 4.340 -0.008 0.000 0.286 201 L C 0.287 177.060 176.870 -0.162 0.000 1.023 201 L CA -0.833 53.763 54.840 -0.406 0.000 0.812 201 L CB 1.529 43.241 42.059 -0.578 0.000 1.223 201 L HN 0.423 nan 8.230 nan 0.000 0.421 202 R N 2.741 123.281 120.500 0.066 0.000 2.409 202 R HA 0.405 4.740 4.340 -0.008 0.000 0.313 202 R C -1.268 175.154 176.300 0.204 0.000 0.953 202 R CA -0.396 55.741 56.100 0.062 0.000 0.849 202 R CB 1.528 31.692 30.300 -0.226 0.000 1.171 202 R HN 0.714 nan 8.270 nan 0.000 0.458 203 c N 6.683 125.460 118.600 0.295 0.000 2.265 203 c HA 0.535 5.101 4.570 -0.008 0.000 0.332 203 c C -0.898 173.185 174.090 -0.013 0.000 1.248 203 c CA -0.621 55.778 56.329 0.116 0.000 1.727 203 c CB -0.675 41.727 42.510 -0.180 0.000 2.348 203 c HN 0.899 nan 8.230 nan 0.000 0.519 204 W N 4.532 125.798 121.300 -0.057 0.000 2.469 204 W HA 0.604 5.257 4.660 -0.011 0.000 0.320 204 W C 0.062 176.609 176.519 0.048 0.000 1.086 204 W CA -0.387 56.958 57.345 -0.000 0.000 1.211 204 W CB 1.371 30.668 29.460 -0.272 0.000 1.298 204 W HN 0.912 nan 8.180 nan 0.000 0.525 205 A N 4.731 127.792 122.820 0.402 0.000 2.318 205 A HA 0.896 5.211 4.320 -0.008 0.000 0.317 205 A C -1.279 176.670 177.584 0.607 0.000 1.159 205 A CA -0.584 51.670 52.037 0.360 0.000 0.799 205 A CB 0.610 19.664 19.000 0.090 0.000 1.194 205 A HN 0.704 nan 8.150 nan 0.000 0.479 206 L N 1.246 122.781 121.223 0.521 0.000 2.371 206 L HA 0.711 5.046 4.340 -0.008 0.000 0.262 206 L C 1.098 178.163 176.870 0.325 0.000 1.006 206 L CA -0.283 54.804 54.840 0.413 0.000 0.818 206 L CB 2.162 44.402 42.059 0.302 0.000 1.354 206 L HN 1.244 nan 8.230 nan 0.000 0.415 207 G N 1.541 110.425 108.800 0.140 0.000 2.160 207 G HA2 -0.294 3.662 3.960 -0.008 0.000 0.251 207 G HA3 -0.294 3.662 3.960 -0.008 0.000 0.251 207 G C -0.319 174.661 174.900 0.134 0.000 1.008 207 G CA 0.581 45.731 45.100 0.084 0.000 0.724 207 G HN 0.555 nan 8.290 nan 0.000 0.514 208 F N -1.405 118.618 119.950 0.122 0.000 2.432 208 F HA 0.874 5.397 4.527 -0.006 0.000 0.329 208 F C -0.241 175.747 175.800 0.312 0.000 1.076 208 F CA -2.532 55.504 58.000 0.059 0.000 1.018 208 F CB 1.268 40.115 39.000 -0.253 0.000 1.201 208 F HN 0.176 nan 8.300 nan 0.000 0.489 209 Y N 2.716 123.251 120.300 0.391 0.000 2.480 209 Y HA 0.492 5.037 4.550 -0.009 0.000 0.329 209 Y C -2.933 173.259 175.900 0.487 0.000 1.127 209 Y CA -2.375 55.988 58.100 0.439 0.000 1.037 209 Y CB 2.332 40.970 38.460 0.297 0.000 1.320 209 Y HN 0.500 nan 8.280 nan 0.000 0.446 210 P HA 0.239 nan 4.420 nan 0.000 0.289 210 P C -0.100 177.110 177.300 -0.150 0.000 1.299 210 P CA 0.413 62.989 63.100 -0.873 0.000 0.766 210 P CB 0.828 32.108 31.700 -0.701 0.000 1.226 211 A N -0.902 121.604 122.820 -0.524 0.000 2.014 211 A HA -0.076 4.240 4.320 -0.008 0.000 0.218 211 A C 0.306 177.871 177.584 -0.031 0.000 1.163 211 A CA 1.043 52.724 52.037 -0.594 0.000 0.652 211 A CB -1.642 16.564 19.000 -1.323 0.000 0.808 211 A HN 0.552 nan 8.150 nan 0.000 0.449 212 D N -0.613 119.727 120.400 -0.100 0.000 2.487 212 D HA 0.437 5.072 4.640 -0.008 0.000 0.243 212 D C -0.342 175.956 176.300 -0.004 0.000 1.154 212 D CA 0.876 54.832 54.000 -0.073 0.000 0.876 212 D CB 0.767 41.485 40.800 -0.137 0.000 1.161 212 D HN 0.391 nan 8.370 nan 0.000 0.478 213 I N 0.616 121.172 120.570 -0.023 0.000 2.947 213 I HA 0.322 4.487 4.170 -0.008 0.000 0.301 213 I C -1.437 174.655 176.117 -0.041 0.000 1.453 213 I CA -0.348 60.922 61.300 -0.051 0.000 0.984 213 I CB 2.211 40.016 38.000 -0.325 0.000 1.333 213 I HN 0.231 nan 8.210 nan 0.000 0.475 214 T N 6.012 120.572 114.554 0.011 0.000 2.928 214 T HA 0.577 4.922 4.350 -0.008 0.000 0.296 214 T C -1.032 173.745 174.700 0.128 0.000 1.000 214 T CA -0.442 61.682 62.100 0.041 0.000 0.989 214 T CB 1.392 70.246 68.868 -0.024 0.000 1.005 214 T HN 0.290 nan 8.240 nan 0.000 0.442 215 L N 3.592 124.856 121.223 0.067 0.000 2.341 215 L HA 0.771 5.107 4.340 -0.008 0.000 0.278 215 L C 0.450 177.369 176.870 0.081 0.000 1.005 215 L CA -0.850 54.020 54.840 0.051 0.000 0.818 215 L CB 1.925 43.980 42.059 -0.006 0.000 1.259 215 L HN 0.780 nan 8.230 nan 0.000 0.418 216 T N -2.192 112.422 114.554 0.099 0.000 2.906 216 T HA 0.593 4.939 4.350 -0.008 0.000 0.295 216 T C -1.336 173.415 174.700 0.086 0.000 1.075 216 T CA -0.717 61.467 62.100 0.140 0.000 1.005 216 T CB 1.655 70.631 68.868 0.180 0.000 1.136 216 T HN 0.422 nan 8.240 nan 0.000 0.498 217 W N 0.765 122.185 121.300 0.200 0.000 2.632 217 W HA 0.582 5.236 4.660 -0.009 0.000 0.328 217 W C -0.026 176.628 176.519 0.225 0.000 1.044 217 W CA -0.630 56.861 57.345 0.243 0.000 1.225 217 W CB 2.097 31.679 29.460 0.203 0.000 1.396 217 W HN 0.639 nan 8.180 nan 0.000 0.499 218 Q N 2.824 122.953 119.800 0.548 0.000 2.365 218 Q HA 0.635 4.970 4.340 -0.008 0.000 0.269 218 Q C -1.548 174.616 176.000 0.274 0.000 1.061 218 Q CA -1.359 54.637 55.803 0.322 0.000 0.816 218 Q CB 2.929 31.798 28.738 0.218 0.000 1.325 218 Q HN 0.372 nan 8.270 nan 0.000 0.446 219 L N 2.910 124.196 121.223 0.105 0.000 2.409 219 L HA 0.436 4.771 4.340 -0.008 0.000 0.272 219 L C -0.528 176.327 176.870 -0.025 0.000 0.980 219 L CA -0.006 54.777 54.840 -0.095 0.000 0.826 219 L CB 1.568 43.471 42.059 -0.259 0.000 1.268 219 L HN 0.728 nan 8.230 nan 0.000 0.407 220 N N 4.003 122.695 118.700 -0.013 0.000 2.735 220 N HA -0.178 4.557 4.740 -0.008 0.000 0.248 220 N C 0.841 176.364 175.510 0.022 0.000 1.083 220 N CA 1.691 54.748 53.050 0.013 0.000 0.703 220 N CB -1.061 37.429 38.487 0.005 0.000 1.005 220 N HN 1.483 nan 8.380 nan 0.000 0.550 221 G N -1.645 107.175 108.800 0.034 0.000 2.168 221 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.263 221 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.263 221 G C -0.367 174.542 174.900 0.015 0.000 0.977 221 G CA 0.813 45.930 45.100 0.027 0.000 0.659 221 G HN 0.567 nan 8.290 nan 0.000 0.533 222 E N 0.224 120.439 120.200 0.025 0.000 2.288 222 E HA 0.418 4.763 4.350 -0.008 0.000 0.268 222 E C -0.082 176.547 176.600 0.048 0.000 0.885 222 E CA -0.747 55.666 56.400 0.022 0.000 0.767 222 E CB 1.266 30.978 29.700 0.020 0.000 1.220 222 E HN 0.518 nan 8.360 nan 0.000 0.427 223 E N 1.385 121.609 120.200 0.039 0.000 2.360 223 E HA 0.184 4.530 4.350 -0.008 0.000 0.269 223 E C -0.269 176.394 176.600 0.105 0.000 1.022 223 E CA -0.141 56.306 56.400 0.078 0.000 0.887 223 E CB 0.731 30.456 29.700 0.042 0.000 0.990 223 E HN 0.185 nan 8.360 nan 0.000 0.426 224 L N 4.617 125.941 121.223 0.168 0.000 2.278 224 L HA 0.172 4.507 4.340 -0.008 0.000 0.287 224 L C 0.464 177.410 176.870 0.126 0.000 1.072 224 L CA 0.025 54.956 54.840 0.152 0.000 0.819 224 L CB 0.319 42.499 42.059 0.202 0.000 1.176 224 L HN 0.597 nan 8.230 nan 0.000 0.435 225 I N 0.030 120.648 120.570 0.080 0.000 3.443 225 I HA 0.070 4.235 4.170 -0.008 0.000 0.277 225 I C 0.886 177.031 176.117 0.047 0.000 1.169 225 I CA -0.029 61.308 61.300 0.060 0.000 1.419 225 I CB -0.119 37.903 38.000 0.037 0.000 1.331 225 I HN 0.482 nan 8.210 nan 0.000 0.458 226 Q N 2.496 122.319 119.800 0.039 0.000 2.286 226 Q HA -0.059 4.276 4.340 -0.008 0.000 0.290 226 Q C -0.018 175.998 176.000 0.026 0.000 1.049 226 Q CA 0.843 56.662 55.803 0.027 0.000 0.923 226 Q CB 0.077 28.828 28.738 0.022 0.000 1.183 226 Q HN 0.361 nan 8.270 nan 0.000 0.383 227 D N 0.026 120.436 120.400 0.017 0.000 3.070 227 D HA -0.255 4.381 4.640 -0.008 0.000 0.220 227 D C 0.272 176.579 176.300 0.011 0.000 1.176 227 D CA 0.924 54.927 54.000 0.006 0.000 0.924 227 D CB -1.186 39.609 40.800 -0.010 0.000 1.124 227 D HN 0.592 nan 8.370 nan 0.000 0.411 228 M N 1.187 120.811 119.600 0.041 0.000 2.188 228 M HA 0.143 4.619 4.480 -0.008 0.000 0.354 228 M C 0.159 176.508 176.300 0.081 0.000 1.342 228 M CA 0.102 55.446 55.300 0.074 0.000 1.117 228 M CB 0.961 33.646 32.600 0.141 0.000 1.670 228 M HN 0.017 nan 8.290 nan 0.000 0.466 229 E N 4.421 124.691 120.200 0.116 0.000 2.231 229 E HA 0.513 4.859 4.350 -0.008 0.000 0.277 229 E C -2.012 174.665 176.600 0.129 0.000 0.999 229 E CA -0.801 55.677 56.400 0.130 0.000 0.827 229 E CB 1.399 31.222 29.700 0.206 0.000 1.101 229 E HN 0.721 nan 8.360 nan 0.000 0.393 230 L N 4.442 125.612 121.223 -0.089 0.000 2.393 230 L HA 0.457 4.793 4.340 -0.008 0.000 0.260 230 L C -1.263 175.257 176.870 -0.583 0.000 1.002 230 L CA -0.922 53.760 54.840 -0.263 0.000 0.818 230 L CB 2.129 44.117 42.059 -0.117 0.000 1.369 230 L HN 0.472 nan 8.230 nan 0.000 0.412 231 V N -0.298 119.084 119.914 -0.887 0.000 2.732 231 V HA 0.664 4.779 4.120 -0.008 0.000 0.310 231 V C -0.071 175.800 176.094 -0.372 0.000 1.053 231 V CA -0.908 60.954 62.300 -0.729 0.000 0.957 231 V CB 1.485 32.701 31.823 -1.013 0.000 1.018 231 V HN 0.720 nan 8.190 nan 0.000 0.452 232 E N 1.608 121.672 120.200 -0.226 0.000 2.414 232 E HA 0.129 4.474 4.350 -0.008 0.000 0.263 232 E C 0.344 176.902 176.600 -0.068 0.000 1.000 232 E CA 0.225 56.556 56.400 -0.115 0.000 0.914 232 E CB 0.538 30.197 29.700 -0.068 0.000 0.948 232 E HN 0.846 nan 8.360 nan 0.000 0.444 233 T N 4.158 118.710 114.554 -0.003 0.000 2.934 233 T HA 0.142 4.487 4.350 -0.008 0.000 0.306 233 T C 0.653 175.441 174.700 0.147 0.000 1.042 233 T CA 0.224 62.385 62.100 0.102 0.000 1.145 233 T CB 0.212 69.150 68.868 0.117 0.000 0.982 233 T HN 0.386 nan 8.240 nan 0.000 0.544 234 R N 2.490 123.130 120.500 0.234 0.000 2.698 234 R HA 0.520 4.856 4.340 -0.008 0.000 0.275 234 R C -3.378 173.063 176.300 0.235 0.000 1.001 234 R CA -2.427 53.804 56.100 0.218 0.000 0.896 234 R CB 1.399 31.769 30.300 0.118 0.000 1.218 234 R HN 0.276 nan 8.270 nan 0.000 0.462 235 P HA 0.065 nan 4.420 nan 0.000 0.276 235 P C 0.108 177.308 177.300 -0.166 0.000 1.230 235 P CA -0.058 62.896 63.100 -0.243 0.000 0.776 235 P CB 1.529 33.100 31.700 -0.215 0.000 0.888 236 A N 3.289 125.964 122.820 -0.241 0.000 2.067 236 A HA 0.256 4.572 4.320 -0.008 0.000 0.217 236 A C 1.684 179.197 177.584 -0.119 0.000 1.156 236 A CA 1.381 53.344 52.037 -0.124 0.000 0.683 236 A CB -1.234 17.695 19.000 -0.119 0.000 0.808 236 A HN 0.703 nan 8.150 nan 0.000 0.455 237 G N -0.200 108.493 108.800 -0.178 0.000 2.179 237 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.220 237 G HA3 -0.237 3.718 3.960 -0.008 0.000 0.220 237 G C 0.198 175.023 174.900 -0.126 0.000 0.990 237 G CA 0.766 45.788 45.100 -0.131 0.000 0.646 237 G HN 0.821 nan 8.290 nan 0.000 0.517 238 D N -0.610 119.703 120.400 -0.146 0.000 2.440 238 D HA 0.454 5.089 4.640 -0.008 0.000 0.216 238 D C 1.666 177.881 176.300 -0.141 0.000 1.150 238 D CA 0.468 54.397 54.000 -0.118 0.000 0.832 238 D CB -0.196 40.551 40.800 -0.089 0.000 0.992 238 D HN 1.508 nan 8.370 nan 0.000 0.502 239 G N 0.019 108.697 108.800 -0.204 0.000 2.194 239 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.236 239 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.236 239 G C 0.516 175.276 174.900 -0.234 0.000 0.987 239 G CA 0.386 45.359 45.100 -0.212 0.000 0.635 239 G HN 0.817 nan 8.290 nan 0.000 0.520 240 T N -1.530 112.857 114.554 -0.279 0.000 2.923 240 T HA 0.816 5.161 4.350 -0.008 0.000 0.281 240 T C -0.163 174.168 174.700 -0.615 0.000 0.995 240 T CA -0.765 61.190 62.100 -0.242 0.000 0.985 240 T CB 2.209 71.014 68.868 -0.105 0.000 1.114 240 T HN 0.389 nan 8.240 nan 0.000 0.548 241 F N -0.335 119.324 119.950 -0.484 0.000 2.631 241 F HA 0.625 5.147 4.527 -0.008 0.000 0.328 241 F C 0.381 175.676 175.800 -0.841 0.000 1.067 241 F CA -0.966 56.645 58.000 -0.647 0.000 0.969 241 F CB 2.380 40.943 39.000 -0.729 0.000 1.332 241 F HN 0.576 nan 8.300 nan 0.000 0.490 242 Q N 0.930 120.694 119.800 -0.060 0.000 2.423 242 Q HA 0.633 4.969 4.340 -0.008 0.000 0.278 242 Q C -1.442 174.837 176.000 0.465 0.000 1.097 242 Q CA -1.285 54.694 55.803 0.294 0.000 0.809 242 Q CB 3.771 32.708 28.738 0.333 0.000 1.391 242 Q HN 0.508 nan 8.270 nan 0.000 0.428 243 K N 1.230 121.940 120.400 0.518 0.000 2.575 243 K HA 0.515 4.831 4.320 -0.008 0.000 0.279 243 K C -1.970 174.731 176.600 0.170 0.000 0.969 243 K CA -0.622 55.804 56.287 0.231 0.000 0.868 243 K CB 2.002 34.628 32.500 0.210 0.000 1.457 243 K HN 0.760 nan 8.250 nan 0.000 0.426 244 W N 0.696 121.907 121.300 -0.149 0.000 3.062 244 W HA 0.824 5.477 4.660 -0.010 0.000 0.336 244 W C -1.963 174.444 176.519 -0.186 0.000 1.224 244 W CA -1.095 56.044 57.345 -0.344 0.000 1.159 244 W CB 1.346 30.213 29.460 -0.987 0.000 1.454 244 W HN 0.691 nan 8.180 nan 0.000 0.569 245 A N 2.007 125.071 122.820 0.408 0.000 2.422 245 A HA 0.749 5.065 4.320 -0.008 0.000 0.302 245 A C -0.862 177.102 177.584 0.634 0.000 1.041 245 A CA -0.433 51.879 52.037 0.458 0.000 0.708 245 A CB 1.698 20.875 19.000 0.295 0.000 1.257 245 A HN 0.985 nan 8.150 nan 0.000 0.414 246 S N 0.259 116.258 115.700 0.497 0.000 2.569 246 S HA 0.885 5.351 4.470 -0.008 0.000 0.280 246 S C -0.537 174.006 174.600 -0.095 0.000 1.111 246 S CA -0.126 58.176 58.200 0.169 0.000 0.887 246 S CB 1.361 64.535 63.200 -0.044 0.000 1.095 246 S HN 2.104 nan 8.310 nan 0.000 0.476 247 V N -1.157 118.479 119.914 -0.464 0.000 3.007 247 V HA 0.863 4.978 4.120 -0.008 0.000 0.311 247 V C -0.821 174.980 176.094 -0.489 0.000 1.120 247 V CA -0.937 61.070 62.300 -0.488 0.000 0.980 247 V CB 1.387 32.765 31.823 -0.742 0.000 1.033 247 V HN 0.819 nan 8.190 nan 0.000 0.429 248 V N 3.295 122.990 119.914 -0.365 0.000 2.427 248 V HA 0.757 4.872 4.120 -0.008 0.000 0.286 248 V C 0.214 176.067 176.094 -0.403 0.000 1.034 248 V CA 0.120 62.218 62.300 -0.338 0.000 0.893 248 V CB 1.393 33.090 31.823 -0.210 0.000 0.982 248 V HN 1.182 nan 8.190 nan 0.000 0.452 249 V N 3.544 123.183 119.914 -0.459 0.000 3.141 249 V HA 0.787 4.902 4.120 -0.008 0.000 0.312 249 V C -2.959 172.983 176.094 -0.253 0.000 1.157 249 V CA -2.991 59.022 62.300 -0.478 0.000 1.041 249 V CB 2.249 33.508 31.823 -0.940 0.000 1.071 249 V HN 0.636 nan 8.190 nan 0.000 0.441 250 P HA 0.293 nan 4.420 nan 0.000 0.271 250 P C -0.515 176.747 177.300 -0.063 0.000 1.216 250 P CA -0.233 62.821 63.100 -0.078 0.000 0.776 250 P CB 0.451 32.125 31.700 -0.043 0.000 0.881 251 L N 3.158 124.353 121.223 -0.048 0.000 2.540 251 L HA 0.265 4.600 4.340 -0.008 0.000 0.276 251 L C 1.384 178.273 176.870 0.033 0.000 1.212 251 L CA 1.958 56.794 54.840 -0.007 0.000 0.893 251 L CB -1.071 40.988 42.059 -0.001 0.000 1.138 251 L HN 0.781 nan 8.230 nan 0.000 0.491 252 G N 3.147 111.998 108.800 0.086 0.000 2.217 252 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.246 252 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.246 252 G C 0.841 175.846 174.900 0.174 0.000 0.990 252 G CA 0.333 45.506 45.100 0.122 0.000 0.627 252 G HN 0.568 nan 8.290 nan 0.000 0.522 253 K N 0.494 120.984 120.400 0.150 0.000 2.399 253 K HA 0.316 4.631 4.320 -0.008 0.000 0.204 253 K C 1.591 178.478 176.600 0.479 0.000 1.023 253 K CA 0.453 56.874 56.287 0.223 0.000 1.127 253 K CB 0.498 32.971 32.500 -0.045 0.000 0.856 253 K HN 0.470 nan 8.250 nan 0.000 0.514 254 E N 0.989 121.403 120.200 0.357 0.000 2.130 254 E HA -0.183 4.162 4.350 -0.008 0.000 0.196 254 E C 1.325 178.226 176.600 0.503 0.000 0.998 254 E CA 1.175 57.798 56.400 0.373 0.000 0.806 254 E CB 0.054 29.976 29.700 0.371 0.000 0.738 254 E HN 0.147 nan 8.360 nan 0.000 0.459 255 Q N -0.701 119.372 119.800 0.455 0.000 2.482 255 Q HA -0.034 4.301 4.340 -0.008 0.000 0.209 255 Q C 0.675 176.776 176.000 0.170 0.000 0.961 255 Q CA 0.627 56.597 55.803 0.277 0.000 0.945 255 Q CB 0.109 28.915 28.738 0.114 0.000 1.012 255 Q HN 0.516 nan 8.270 nan 0.000 0.515 256 Y N -1.510 118.915 120.300 0.209 0.000 2.462 256 Y HA 0.074 4.620 4.550 -0.008 0.000 0.261 256 Y C 0.018 175.866 175.900 -0.086 0.000 1.146 256 Y CA -0.221 57.891 58.100 0.021 0.000 1.283 256 Y CB 0.439 38.841 38.460 -0.098 0.000 1.090 256 Y HN -0.019 nan 8.280 nan 0.000 0.526 257 Y N 0.030 120.526 120.300 0.326 0.000 2.360 257 Y HA 0.494 5.040 4.550 -0.007 0.000 0.337 257 Y C 0.437 176.636 175.900 0.499 0.000 1.039 257 Y CA -1.574 56.751 58.100 0.375 0.000 1.109 257 Y CB 1.447 40.042 38.460 0.226 0.000 1.201 257 Y HN -0.191 nan 8.280 nan 0.000 0.458 258 T N -0.865 114.061 114.554 0.620 0.000 2.861 258 T HA 0.473 4.818 4.350 -0.008 0.000 0.287 258 T C -0.873 173.846 174.700 0.032 0.000 1.003 258 T CA -0.837 61.438 62.100 0.292 0.000 0.977 258 T CB 1.071 69.999 68.868 0.100 0.000 0.996 258 T HN 0.807 nan 8.240 nan 0.000 0.448 259 c N 4.358 122.618 118.600 -0.567 0.000 2.350 259 c HA 0.614 5.179 4.570 -0.008 0.000 0.348 259 c C -0.345 173.351 174.090 -0.655 0.000 1.260 259 c CA -0.308 55.455 56.329 -0.943 0.000 1.966 259 c CB -0.694 41.065 42.510 -1.251 0.000 2.380 259 c HN 1.004 nan 8.230 nan 0.000 0.535 260 H N 4.020 122.892 119.070 -0.329 0.000 2.529 260 H HA 0.517 5.068 4.556 -0.008 0.000 0.348 260 H C -0.932 174.197 175.328 -0.331 0.000 1.079 260 H CA -0.430 55.437 56.048 -0.301 0.000 1.198 260 H CB 1.854 31.512 29.762 -0.174 0.000 1.521 260 H HN 0.501 nan 8.280 nan 0.000 0.514 261 V N 4.375 124.071 119.914 -0.365 0.000 2.448 261 V HA 0.226 4.341 4.120 -0.008 0.000 0.295 261 V C -0.986 174.883 176.094 -0.375 0.000 1.025 261 V CA -0.772 61.373 62.300 -0.257 0.000 0.859 261 V CB 0.917 32.630 31.823 -0.185 0.000 0.988 261 V HN 0.594 nan 8.190 nan 0.000 0.431 262 Y N 3.712 123.990 120.300 -0.036 0.000 2.331 262 Y HA 0.689 5.234 4.550 -0.008 0.000 0.334 262 Y C 0.047 175.951 175.900 0.008 0.000 0.960 262 Y CA -0.451 57.641 58.100 -0.014 0.000 1.130 262 Y CB 1.335 39.779 38.460 -0.028 0.000 1.164 262 Y HN 0.687 nan 8.280 nan 0.000 0.458 263 H N 2.994 122.081 119.070 0.029 0.000 3.079 263 H HA 0.103 4.654 4.556 -0.008 0.000 0.356 263 H C 0.104 175.438 175.328 0.010 0.000 1.221 263 H CA -0.512 55.520 56.048 -0.026 0.000 1.185 263 H CB 2.281 31.983 29.762 -0.100 0.000 1.882 263 H HN 0.892 nan 8.280 nan 0.000 0.543 264 Q N 2.001 121.520 119.800 -0.469 0.000 2.291 264 Q HA -0.024 4.311 4.340 -0.008 0.000 0.206 264 Q C 1.135 177.135 176.000 -0.000 0.000 0.976 264 Q CA 1.554 57.236 55.803 -0.202 0.000 0.875 264 Q CB -0.042 28.545 28.738 -0.252 0.000 0.927 264 Q HN 0.688 nan 8.270 nan 0.000 0.450 265 G N 1.180 110.115 108.800 0.225 0.000 2.650 265 G HA2 0.114 4.070 3.960 -0.008 0.000 0.214 265 G HA3 0.114 4.070 3.960 -0.008 0.000 0.214 265 G C 0.440 175.448 174.900 0.179 0.000 1.136 265 G CA -0.232 45.029 45.100 0.269 0.000 0.789 265 G HN 0.166 nan 8.290 nan 0.000 0.536 266 L N 1.108 122.426 121.223 0.158 0.000 2.312 266 L HA 0.262 4.598 4.340 -0.008 0.000 0.281 266 L C -0.777 176.128 176.870 0.057 0.000 1.070 266 L CA -1.811 53.083 54.840 0.089 0.000 0.805 266 L CB 1.691 43.788 42.059 0.062 0.000 1.174 266 L HN -0.065 nan 8.230 nan 0.000 0.434 267 P HA -0.147 nan 4.420 nan 0.000 0.216 267 P C -0.232 177.082 177.300 0.023 0.000 1.150 267 P CA 1.234 64.352 63.100 0.030 0.000 0.837 267 P CB 0.183 31.898 31.700 0.024 0.000 0.786 268 E N -1.871 118.337 120.200 0.013 0.000 2.412 268 E HA 0.511 4.856 4.350 -0.008 0.000 0.279 268 E C -3.225 173.354 176.600 -0.035 0.000 0.984 268 E CA -2.581 53.821 56.400 0.003 0.000 0.788 268 E CB 0.779 30.480 29.700 0.001 0.000 1.277 268 E HN -0.252 nan 8.360 nan 0.000 0.455 269 P HA 0.050 nan 4.420 nan 0.000 0.267 269 P C -0.631 176.544 177.300 -0.209 0.000 1.200 269 P CA -0.008 62.949 63.100 -0.238 0.000 0.772 269 P CB 0.394 31.811 31.700 -0.472 0.000 0.855 270 L N 1.850 122.927 121.223 -0.243 0.000 2.371 270 L HA 0.394 4.729 4.340 -0.008 0.000 0.272 270 L C 0.735 177.443 176.870 -0.271 0.000 1.124 270 L CA -0.063 54.660 54.840 -0.195 0.000 0.816 270 L CB 0.560 42.526 42.059 -0.156 0.000 1.129 270 L HN 0.441 nan 8.230 nan 0.000 0.448 271 T N 1.775 116.185 114.554 -0.240 0.000 2.841 271 T HA 0.742 5.088 4.350 -0.008 0.000 0.285 271 T C -0.647 173.905 174.700 -0.247 0.000 0.991 271 T CA -0.782 61.101 62.100 -0.360 0.000 0.966 271 T CB 1.426 70.119 68.868 -0.291 0.000 0.962 271 T HN 0.534 nan 8.240 nan 0.000 0.438 272 L N 0.051 121.109 121.223 -0.276 0.000 2.469 272 L HA 0.877 5.213 4.340 -0.008 0.000 0.256 272 L C -0.951 175.888 176.870 -0.052 0.000 1.006 272 L CA -1.491 53.273 54.840 -0.127 0.000 0.832 272 L CB 2.279 44.294 42.059 -0.075 0.000 1.421 272 L HN 0.562 nan 8.230 nan 0.000 0.410 273 R N 0.260 120.803 120.500 0.072 0.000 2.888 273 R HA 0.332 4.667 4.340 -0.008 0.000 0.264 273 R C -1.511 174.978 176.300 0.315 0.000 1.045 273 R CA -0.695 55.545 56.100 0.233 0.000 0.962 273 R CB 2.283 32.699 30.300 0.193 0.000 1.210 273 R HN 0.873 nan 8.270 nan 0.000 0.479 274 W N 3.119 124.560 121.300 0.234 0.000 2.347 274 W HA -0.010 4.645 4.660 -0.008 0.000 0.333 274 W C -0.993 175.603 176.519 0.128 0.000 1.383 274 W CA 0.445 57.908 57.345 0.196 0.000 1.283 274 W CB 0.698 30.294 29.460 0.227 0.000 1.253 274 W HN 0.393 nan 8.180 nan 0.000 0.563 275 E N 8.148 127.980 120.200 -0.613 0.000 2.256 275 E HA 0.197 4.542 4.350 -0.008 0.000 0.243 275 E C -2.115 173.731 176.600 -1.257 0.000 0.925 275 E CA -1.796 54.170 56.400 -0.723 0.000 0.748 275 E CB 0.828 30.321 29.700 -0.345 0.000 1.206 275 E HN 0.277 nan 8.360 nan 0.000 0.428 276 P HA 0.136 nan 4.420 nan 0.000 0.267 276 P C -2.282 174.750 177.300 -0.447 0.000 1.205 276 P CA -1.022 61.535 63.100 -0.904 0.000 0.765 276 P CB -0.284 31.198 31.700 -0.364 0.000 0.828 277 P HA 0.100 nan 4.420 nan 0.000 0.264 277 P C -1.226 176.004 177.300 -0.115 0.000 1.179 277 P CA 0.038 63.042 63.100 -0.159 0.000 0.763 277 P CB -1.236 30.415 31.700 -0.081 0.000 0.806 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.058 63.100 -0.069 0.000 0.800 278 P CB 0.000 nan 31.700 nan 0.000 0.726