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 1rjy_1_D DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RFISVGYVDN TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.685 174.900 -0.358 0.000 0.946 1 G CA 0.000 44.985 45.100 -0.192 0.000 0.502 2 P HA 0.480 nan 4.420 nan 0.000 0.276 2 P C -1.111 175.873 177.300 -0.527 0.000 1.244 2 P CA -0.121 62.800 63.100 -0.297 0.000 0.801 2 P CB 1.392 33.018 31.700 -0.124 0.000 1.006 3 H N -0.922 118.161 119.070 0.022 0.000 2.949 3 H HA 0.561 5.115 4.556 -0.002 0.000 0.356 3 H C -0.283 175.080 175.328 0.059 0.000 1.212 3 H CA -0.468 55.597 56.048 0.028 0.000 1.136 3 H CB 2.173 31.942 29.762 0.010 0.000 1.869 3 H HN 0.562 nan 8.280 nan 0.000 0.556 4 S N 0.859 116.689 115.700 0.216 0.000 2.550 4 S HA 0.496 4.965 4.470 -0.002 0.000 0.270 4 S C -1.670 173.041 174.600 0.185 0.000 1.145 4 S CA -0.895 57.417 58.200 0.187 0.000 0.852 4 S CB 2.201 65.501 63.200 0.167 0.000 1.119 4 S HN 0.380 nan 8.310 nan 0.000 0.465 5 L N 1.863 123.217 121.223 0.220 0.000 2.372 5 L HA 0.788 5.126 4.340 -0.002 0.000 0.273 5 L C -0.993 176.055 176.870 0.297 0.000 0.989 5 L CA -0.194 54.794 54.840 0.246 0.000 0.841 5 L CB 1.166 43.417 42.059 0.320 0.000 1.225 5 L HN 0.895 nan 8.230 nan 0.000 0.414 6 R N 3.905 124.566 120.500 0.267 0.000 2.744 6 R HA 0.622 4.961 4.340 -0.002 0.000 0.279 6 R C -1.724 174.765 176.300 0.314 0.000 0.977 6 R CA -0.496 55.824 56.100 0.367 0.000 0.906 6 R CB 1.965 32.525 30.300 0.434 0.000 1.197 6 R HN 0.445 nan 8.270 nan 0.000 0.463 7 Y N 1.466 122.074 120.300 0.514 0.000 2.341 7 Y HA 0.453 5.002 4.550 -0.002 0.000 0.338 7 Y C -0.724 175.483 175.900 0.513 0.000 0.965 7 Y CA -0.640 57.750 58.100 0.482 0.000 1.108 7 Y CB 1.190 39.827 38.460 0.295 0.000 1.180 7 Y HN 0.391 nan 8.280 nan 0.000 0.458 8 F N 3.217 123.363 119.950 0.327 0.000 2.388 8 F HA 0.567 5.093 4.527 -0.002 0.000 0.358 8 F C -0.369 175.518 175.800 0.145 0.000 1.122 8 F CA -1.338 56.798 58.000 0.226 0.000 1.056 8 F CB 0.991 40.153 39.000 0.271 0.000 1.155 8 F HN 0.067 nan 8.300 nan 0.000 0.461 9 V N 2.546 122.574 119.914 0.189 0.000 2.680 9 V HA 0.727 4.846 4.120 -0.002 0.000 0.309 9 V C -0.246 175.886 176.094 0.064 0.000 1.052 9 V CA -0.612 61.688 62.300 -0.001 0.000 0.908 9 V CB 2.209 33.981 31.823 -0.086 0.000 1.001 9 V HN 0.734 nan 8.190 nan 0.000 0.431 10 T N 2.822 117.319 114.554 -0.094 0.000 2.952 10 T HA 0.776 5.125 4.350 -0.002 0.000 0.305 10 T C -0.656 174.090 174.700 0.077 0.000 1.064 10 T CA -0.404 61.746 62.100 0.083 0.000 1.008 10 T CB 1.836 70.741 68.868 0.062 0.000 1.078 10 T HN 1.046 nan 8.240 nan 0.000 0.459 11 A N 2.300 125.332 122.820 0.353 0.000 2.359 11 A HA 0.809 5.128 4.320 -0.002 0.000 0.303 11 A C -1.078 176.672 177.584 0.276 0.000 1.066 11 A CA -0.636 51.649 52.037 0.413 0.000 0.730 11 A CB 1.238 20.683 19.000 0.742 0.000 1.211 11 A HN 0.664 nan 8.150 nan 0.000 0.439 12 V N 2.751 122.786 119.914 0.202 0.000 2.483 12 V HA 0.478 4.597 4.120 -0.002 0.000 0.297 12 V C 0.557 176.729 176.094 0.129 0.000 1.027 12 V CA -0.418 61.967 62.300 0.141 0.000 0.855 12 V CB 1.629 33.504 31.823 0.087 0.000 0.995 12 V HN 1.104 nan 8.190 nan 0.000 0.424 13 S N 5.140 120.919 115.700 0.132 0.000 2.585 13 S HA 0.526 4.995 4.470 -0.002 0.000 0.273 13 S C 0.078 174.718 174.600 0.066 0.000 1.339 13 S CA -0.585 57.683 58.200 0.113 0.000 1.028 13 S CB 0.743 64.030 63.200 0.146 0.000 0.906 13 S HN 0.725 nan 8.310 nan 0.000 0.528 14 R N 1.129 121.663 120.500 0.056 0.000 2.638 14 R HA 0.280 4.619 4.340 -0.002 0.000 0.261 14 R C -3.034 173.284 176.300 0.030 0.000 1.515 14 R CA -1.535 54.584 56.100 0.032 0.000 1.623 14 R CB 0.793 31.110 30.300 0.030 0.000 1.347 14 R HN 0.463 nan 8.270 nan 0.000 0.705 15 P HA -0.113 nan 4.420 nan 0.000 0.261 15 P C 0.735 178.047 177.300 0.020 0.000 1.165 15 P CA 1.273 64.392 63.100 0.031 0.000 0.759 15 P CB 0.513 32.234 31.700 0.035 0.000 0.772 16 G N 2.403 111.214 108.800 0.018 0.000 2.356 16 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.296 16 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.296 16 G C 0.202 175.108 174.900 0.010 0.000 1.022 16 G CA 0.398 45.505 45.100 0.012 0.000 0.961 16 G HN 0.606 nan 8.290 nan 0.000 0.510 17 L N -1.775 119.455 121.223 0.012 0.000 3.888 17 L HA 0.588 4.927 4.340 -0.002 0.000 0.369 17 L C 1.013 177.890 176.870 0.012 0.000 1.200 17 L CA 1.698 56.544 54.840 0.009 0.000 1.268 17 L CB 0.341 42.405 42.059 0.009 0.000 1.573 17 L HN 1.796 nan 8.230 nan 0.000 0.632 18 G N -0.470 108.339 108.800 0.015 0.000 2.343 18 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.562 18 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.562 18 G C -1.262 173.653 174.900 0.026 0.000 1.269 18 G CA -0.754 44.356 45.100 0.017 0.000 1.011 18 G HN -0.020 nan 8.290 nan 0.000 0.498 19 E N 0.548 120.765 120.200 0.028 0.000 2.392 19 E HA 0.394 4.743 4.350 -0.002 0.000 0.256 19 E C -1.967 174.669 176.600 0.060 0.000 1.145 19 E CA -1.085 55.338 56.400 0.039 0.000 0.929 19 E CB 0.125 29.844 29.700 0.032 0.000 0.998 19 E HN 0.260 nan 8.360 nan 0.000 0.442 20 P HA 0.020 nan 4.420 nan 0.000 0.267 20 P C -0.073 177.310 177.300 0.138 0.000 1.200 20 P CA 0.073 63.245 63.100 0.121 0.000 0.772 20 P CB 0.479 32.276 31.700 0.163 0.000 0.855 21 R N 3.050 123.628 120.500 0.131 0.000 2.298 21 R HA 0.342 4.680 4.340 -0.002 0.000 0.310 21 R C -1.178 175.246 176.300 0.206 0.000 1.068 21 R CA -0.290 55.884 56.100 0.123 0.000 0.957 21 R CB -0.667 29.675 30.300 0.070 0.000 1.003 21 R HN 0.472 nan 8.270 nan 0.000 0.454 22 F N 5.583 125.560 119.950 0.046 0.000 2.518 22 F HA 0.547 5.072 4.527 -0.003 0.000 0.323 22 F C -0.935 174.900 175.800 0.058 0.000 1.129 22 F CA -0.799 57.236 58.000 0.059 0.000 0.920 22 F CB 1.059 40.093 39.000 0.057 0.000 1.160 22 F HN 0.359 nan 8.300 nan 0.000 0.440 23 I N 4.711 124.945 120.570 -0.560 0.000 2.569 23 I HA 0.320 4.489 4.170 -0.002 0.000 0.290 23 I C -0.973 174.836 176.117 -0.513 0.000 1.088 23 I CA -0.755 60.328 61.300 -0.361 0.000 1.047 23 I CB 2.241 40.152 38.000 -0.148 0.000 1.237 23 I HN 0.531 nan 8.210 nan 0.000 0.421 24 S N 5.548 121.099 115.700 -0.249 0.000 2.605 24 S HA 0.717 5.185 4.470 -0.002 0.000 0.308 24 S C -1.006 173.685 174.600 0.151 0.000 1.113 24 S CA -0.439 57.718 58.200 -0.072 0.000 1.049 24 S CB 1.148 64.338 63.200 -0.016 0.000 1.001 24 S HN 0.310 nan 8.310 nan 0.000 0.480 25 V N 4.036 124.057 119.914 0.178 0.000 2.540 25 V HA 0.771 4.890 4.120 -0.002 0.000 0.302 25 V C 0.773 176.847 176.094 -0.034 0.000 1.035 25 V CA -0.654 61.660 62.300 0.023 0.000 0.873 25 V CB 1.671 33.438 31.823 -0.094 0.000 0.992 25 V HN 0.933 nan 8.190 nan 0.000 0.428 26 G N 2.849 111.443 108.800 -0.344 0.000 2.379 26 G HA2 0.670 4.628 3.960 -0.002 0.000 0.327 26 G HA3 0.670 4.628 3.960 -0.002 0.000 0.327 26 G C -1.665 173.018 174.900 -0.361 0.000 1.145 26 G CA -0.311 44.435 45.100 -0.590 0.000 0.905 26 G HN 0.493 nan 8.290 nan 0.000 0.466 27 Y N 0.520 120.876 120.300 0.093 0.000 2.425 27 Y HA 0.494 5.043 4.550 -0.002 0.000 0.344 27 Y C -0.167 175.802 175.900 0.116 0.000 0.969 27 Y CA -0.906 57.302 58.100 0.181 0.000 1.052 27 Y CB 2.870 41.307 38.460 -0.038 0.000 1.215 27 Y HN 0.329 nan 8.280 nan 0.000 0.451 28 V N 3.623 123.646 119.914 0.182 0.000 2.350 28 V HA 0.215 4.334 4.120 -0.002 0.000 0.285 28 V C -0.535 175.642 176.094 0.138 0.000 1.014 28 V CA -0.953 61.355 62.300 0.012 0.000 0.831 28 V CB 0.989 32.695 31.823 -0.195 0.000 1.000 28 V HN 0.932 nan 8.190 nan 0.000 0.433 29 D N 4.637 125.124 120.400 0.145 0.000 2.689 29 D HA -0.207 4.432 4.640 -0.002 0.000 0.237 29 D C 0.757 177.132 176.300 0.125 0.000 1.148 29 D CA 1.204 55.288 54.000 0.141 0.000 0.656 29 D CB -0.675 40.227 40.800 0.171 0.000 1.050 29 D HN 0.954 nan 8.370 nan 0.000 0.426 30 N N -2.275 116.489 118.700 0.106 0.000 2.878 30 N HA -0.172 4.567 4.740 -0.002 0.000 0.247 30 N C -0.663 174.990 175.510 0.240 0.000 1.021 30 N CA 1.767 54.844 53.050 0.045 0.000 0.873 30 N CB -0.913 37.567 38.487 -0.012 0.000 1.128 30 N HN 0.289 nan 8.380 nan 0.000 0.571 31 T N 0.558 115.320 114.554 0.348 0.000 2.770 31 T HA 0.223 4.572 4.350 -0.002 0.000 0.283 31 T C -0.133 174.791 174.700 0.373 0.000 0.988 31 T CA -0.578 61.748 62.100 0.377 0.000 0.957 31 T CB 1.741 70.820 68.868 0.351 0.000 0.930 31 T HN 0.132 nan 8.240 nan 0.000 0.443 32 E N 2.706 123.031 120.200 0.208 0.000 2.366 32 E HA 0.129 4.477 4.350 -0.002 0.000 0.266 32 E C -0.022 176.578 176.600 -0.000 0.000 1.015 32 E CA -0.101 56.173 56.400 -0.210 0.000 0.906 32 E CB 0.301 29.813 29.700 -0.314 0.000 0.979 32 E HN 0.681 nan 8.360 nan 0.000 0.443 33 F N 3.703 123.474 119.950 -0.298 0.000 2.834 33 F HA 0.247 4.773 4.527 -0.002 0.000 0.332 33 F C -0.591 175.043 175.800 -0.277 0.000 1.056 33 F CA -0.355 57.438 58.000 -0.345 0.000 1.178 33 F CB 0.206 38.940 39.000 -0.443 0.000 1.037 33 F HN 0.118 nan 8.300 nan 0.000 0.580 34 V N -0.407 119.020 119.914 -0.813 0.000 3.012 34 V HA 0.725 4.843 4.120 -0.002 0.000 0.307 34 V C -1.026 174.974 176.094 -0.158 0.000 1.166 34 V CA -1.179 60.841 62.300 -0.466 0.000 0.974 34 V CB 1.903 33.311 31.823 -0.692 0.000 1.040 34 V HN 0.469 nan 8.190 nan 0.000 0.428 35 R N 2.557 123.139 120.500 0.137 0.000 2.535 35 R HA 0.661 4.999 4.340 -0.002 0.000 0.274 35 R C -2.575 173.822 176.300 0.163 0.000 1.090 35 R CA -0.544 55.638 56.100 0.137 0.000 0.930 35 R CB 2.309 32.588 30.300 -0.034 0.000 1.223 35 R HN 0.899 nan 8.270 nan 0.000 0.441 36 F N 3.699 123.535 119.950 -0.189 0.000 2.493 36 F HA 0.450 4.975 4.527 -0.002 0.000 0.329 36 F C -1.194 174.480 175.800 -0.209 0.000 1.126 36 F CA -0.527 57.237 58.000 -0.393 0.000 0.937 36 F CB 1.676 40.129 39.000 -0.911 0.000 1.146 36 F HN 0.459 nan 8.300 nan 0.000 0.442 37 D N 3.181 123.185 120.400 -0.661 0.000 2.620 37 D HA 0.137 4.775 4.640 -0.002 0.000 0.252 37 D C 0.602 176.573 176.300 -0.549 0.000 1.207 37 D CA -0.060 53.695 54.000 -0.409 0.000 0.884 37 D CB 2.120 42.771 40.800 -0.247 0.000 1.262 37 D HN 0.592 nan 8.370 nan 0.000 0.552 38 S N 2.396 117.942 115.700 -0.257 0.000 2.465 38 S HA -0.153 4.316 4.470 -0.002 0.000 0.241 38 S C 0.605 175.124 174.600 -0.134 0.000 1.000 38 S CA 0.547 58.662 58.200 -0.141 0.000 0.964 38 S CB -0.002 63.280 63.200 0.137 0.000 0.763 38 S HN 0.372 nan 8.310 nan 0.000 0.512 39 D N 2.801 123.125 120.400 -0.127 0.000 2.608 39 D HA 0.666 5.305 4.640 -0.002 0.000 0.224 39 D C -0.080 176.148 176.300 -0.120 0.000 1.123 39 D CA 0.422 54.366 54.000 -0.094 0.000 1.030 39 D CB 0.195 40.955 40.800 -0.067 0.000 1.093 39 D HN 0.565 nan 8.370 nan 0.000 0.497 40 A N 0.759 123.501 122.820 -0.129 0.000 2.604 40 A HA 0.247 4.565 4.320 -0.002 0.000 0.295 40 A C 1.042 178.569 177.584 -0.095 0.000 1.067 40 A CA -0.595 51.368 52.037 -0.123 0.000 0.683 40 A CB 1.488 20.383 19.000 -0.174 0.000 1.281 40 A HN 0.058 nan 8.150 nan 0.000 0.407 41 E N 0.838 120.994 120.200 -0.073 0.000 2.097 41 E HA -0.189 4.160 4.350 -0.002 0.000 0.196 41 E C -0.152 176.418 176.600 -0.050 0.000 1.000 41 E CA 1.474 57.843 56.400 -0.053 0.000 0.804 41 E CB 0.150 29.824 29.700 -0.044 0.000 0.740 41 E HN 0.520 nan 8.360 nan 0.000 0.454 42 N N 0.621 119.282 118.700 -0.064 0.000 2.727 42 N HA 0.188 4.927 4.740 -0.002 0.000 0.252 42 N C -2.757 172.705 175.510 -0.081 0.000 1.283 42 N CA -1.496 51.525 53.050 -0.049 0.000 0.782 42 N CB 1.273 39.742 38.487 -0.030 0.000 1.199 42 N HN -0.069 nan 8.380 nan 0.000 0.520 43 P HA 0.117 nan 4.420 nan 0.000 0.265 43 P C -0.625 176.621 177.300 -0.090 0.000 1.193 43 P CA 0.282 63.181 63.100 -0.334 0.000 0.765 43 P CB 1.140 32.508 31.700 -0.553 0.000 0.823 44 R N 1.373 121.787 120.500 -0.144 0.000 2.692 44 R HA 0.325 4.664 4.340 -0.002 0.000 0.269 44 R C -0.710 175.735 176.300 0.243 0.000 1.030 44 R CA -0.832 55.390 56.100 0.203 0.000 0.882 44 R CB 1.258 31.618 30.300 0.100 0.000 1.250 44 R HN 0.391 nan 8.270 nan 0.000 0.465 45 Y N 1.267 121.812 120.300 0.409 0.000 2.425 45 Y HA 0.048 4.596 4.550 -0.003 0.000 0.331 45 Y C 0.558 176.537 175.900 0.131 0.000 1.157 45 Y CA 0.642 58.951 58.100 0.349 0.000 1.372 45 Y CB 0.825 39.521 38.460 0.394 0.000 1.253 45 Y HN 0.193 nan 8.280 nan 0.000 0.536 46 E N 5.516 125.845 120.200 0.216 0.000 2.266 46 E HA 0.308 4.656 4.350 -0.002 0.000 0.268 46 E C -2.688 173.850 176.600 -0.103 0.000 0.879 46 E CA -2.230 54.081 56.400 -0.148 0.000 0.762 46 E CB 1.825 31.441 29.700 -0.141 0.000 1.199 46 E HN 0.308 nan 8.360 nan 0.000 0.422 47 P HA 0.221 nan 4.420 nan 0.000 0.275 47 P C 0.113 177.337 177.300 -0.127 0.000 1.228 47 P CA -0.281 62.788 63.100 -0.052 0.000 0.786 47 P CB 1.113 32.777 31.700 -0.060 0.000 0.927 48 R N 0.525 120.931 120.500 -0.156 0.000 2.509 48 R HA 0.472 4.810 4.340 -0.002 0.000 0.297 48 R C 0.160 176.361 176.300 -0.166 0.000 0.951 48 R CA -0.229 55.781 56.100 -0.150 0.000 1.103 48 R CB 0.658 30.867 30.300 -0.152 0.000 1.283 48 R HN 0.536 nan 8.270 nan 0.000 0.534 49 A N 0.774 123.427 122.820 -0.278 0.000 2.422 49 A HA 0.523 4.842 4.320 -0.002 0.000 0.302 49 A C 0.645 178.008 177.584 -0.368 0.000 1.041 49 A CA -0.649 51.157 52.037 -0.385 0.000 0.708 49 A CB 1.713 20.207 19.000 -0.844 0.000 1.257 49 A HN -0.143 nan 8.150 nan 0.000 0.414 50 R N 1.748 122.157 120.500 -0.151 0.000 2.105 50 R HA -0.149 4.190 4.340 -0.002 0.000 0.239 50 R C 1.807 178.129 176.300 0.036 0.000 1.135 50 R CA 2.082 58.166 56.100 -0.027 0.000 0.967 50 R CB -0.404 29.932 30.300 0.061 0.000 0.861 50 R HN 0.986 nan 8.270 nan 0.000 0.442 51 W N -0.863 120.487 121.300 0.083 0.000 2.632 51 W HA -0.017 4.641 4.660 -0.002 0.000 0.248 51 W C 0.756 177.353 176.519 0.131 0.000 1.259 51 W CA 0.111 57.509 57.345 0.089 0.000 1.288 51 W CB -0.599 28.900 29.460 0.066 0.000 1.136 51 W HN -0.080 nan 8.180 nan 0.000 0.640 52 M N 1.200 120.737 119.600 -0.106 0.000 2.556 52 M HA 0.021 4.500 4.480 -0.002 0.000 0.245 52 M C 1.449 177.916 176.300 0.278 0.000 1.128 52 M CA 0.696 56.024 55.300 0.046 0.000 1.069 52 M CB -0.707 31.850 32.600 -0.072 0.000 1.469 52 M HN 0.116 nan 8.290 nan 0.000 0.494 53 E N 0.243 120.555 120.200 0.187 0.000 2.338 53 E HA -0.187 4.162 4.350 -0.002 0.000 0.197 53 E C 1.694 178.439 176.600 0.241 0.000 1.007 53 E CA 0.706 57.226 56.400 0.200 0.000 0.849 53 E CB -0.034 29.719 29.700 0.088 0.000 0.774 53 E HN 0.627 nan 8.360 nan 0.000 0.506 54 Q N 0.731 120.663 119.800 0.221 0.000 2.172 54 Q HA -0.055 4.283 4.340 -0.002 0.000 0.200 54 Q C 0.333 176.443 176.000 0.184 0.000 0.964 54 Q CA 0.524 56.436 55.803 0.182 0.000 0.855 54 Q CB 0.075 28.909 28.738 0.161 0.000 0.918 54 Q HN 0.172 nan 8.270 nan 0.000 0.444 55 E N 1.461 121.772 120.200 0.185 0.000 2.414 55 E HA 0.081 4.429 4.350 -0.002 0.000 0.263 55 E C 0.233 176.988 176.600 0.259 0.000 1.000 55 E CA 0.293 56.720 56.400 0.045 0.000 0.914 55 E CB 0.527 29.942 29.700 -0.476 0.000 0.948 55 E HN 0.233 nan 8.360 nan 0.000 0.444 56 G N 3.387 112.304 108.800 0.195 0.000 2.599 56 G HA2 0.138 4.096 3.960 -0.002 0.000 0.264 56 G HA3 0.138 4.096 3.960 -0.002 0.000 0.264 56 G C -1.262 173.858 174.900 0.367 0.000 1.200 56 G CA -0.936 44.321 45.100 0.261 0.000 0.896 56 G HN 0.311 nan 8.290 nan 0.000 0.536 57 P HA -0.149 nan 4.420 nan 0.000 0.217 57 P C 0.967 178.430 177.300 0.272 0.000 1.148 57 P CA 1.332 64.638 63.100 0.343 0.000 0.828 57 P CB 0.333 32.160 31.700 0.211 0.000 0.783 58 E N -0.907 119.415 120.200 0.204 0.000 2.077 58 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 58 E C 2.170 178.846 176.600 0.127 0.000 0.989 58 E CA 1.011 57.500 56.400 0.149 0.000 0.800 58 E CB -1.127 28.652 29.700 0.133 0.000 0.746 58 E HN 0.347 nan 8.360 nan 0.000 0.452 59 Y N -0.382 119.909 120.300 -0.016 0.000 2.114 59 Y HA -0.246 4.302 4.550 -0.003 0.000 0.284 59 Y C 1.632 177.392 175.900 -0.234 0.000 1.143 59 Y CA 1.666 59.653 58.100 -0.188 0.000 1.135 59 Y CB -0.471 37.790 38.460 -0.332 0.000 0.980 59 Y HN 0.059 nan 8.280 nan 0.000 0.499 60 W N 0.623 121.991 121.300 0.113 0.000 2.342 60 W HA -0.160 4.499 4.660 -0.001 0.000 0.297 60 W C 2.460 178.960 176.519 -0.033 0.000 1.213 60 W CA 1.353 58.705 57.345 0.011 0.000 1.251 60 W CB -0.430 29.112 29.460 0.137 0.000 1.136 60 W HN 0.152 nan 8.180 nan 0.000 0.526 61 E N 0.986 121.296 120.200 0.183 0.000 2.047 61 E HA -0.208 4.141 4.350 -0.002 0.000 0.191 61 E C 2.127 178.730 176.600 0.006 0.000 0.987 61 E CA 1.625 58.087 56.400 0.103 0.000 0.799 61 E CB -0.333 29.423 29.700 0.093 0.000 0.752 61 E HN 0.174 nan 8.360 nan 0.000 0.449 62 R N 0.179 120.638 120.500 -0.068 0.000 2.073 62 R HA -0.142 4.197 4.340 -0.002 0.000 0.234 62 R C 2.028 178.210 176.300 -0.196 0.000 1.134 62 R CA 1.729 57.751 56.100 -0.130 0.000 0.952 62 R CB -0.142 30.067 30.300 -0.153 0.000 0.850 62 R HN 0.100 nan 8.270 nan 0.000 0.433 63 E N -0.179 119.825 120.200 -0.326 0.000 2.106 63 E HA -0.126 4.223 4.350 -0.002 0.000 0.192 63 E C 2.003 178.635 176.600 0.054 0.000 0.984 63 E CA 1.688 57.909 56.400 -0.298 0.000 0.806 63 E CB -0.341 28.956 29.700 -0.671 0.000 0.750 63 E HN 0.395 nan 8.360 nan 0.000 0.458 64 T N 1.794 116.415 114.554 0.112 0.000 2.746 64 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 64 T C 1.754 176.381 174.700 -0.121 0.000 1.039 64 T CA 0.983 63.121 62.100 0.063 0.000 1.142 64 T CB -0.016 68.957 68.868 0.175 0.000 0.866 64 T HN 0.055 nan 8.240 nan 0.000 0.444 65 Q N 0.794 120.545 119.800 -0.081 0.000 2.224 65 Q HA 0.039 4.378 4.340 -0.002 0.000 0.203 65 Q C 2.219 178.119 176.000 -0.166 0.000 0.970 65 Q CA 1.067 56.805 55.803 -0.108 0.000 0.865 65 Q CB -0.233 28.465 28.738 -0.066 0.000 0.922 65 Q HN 0.473 nan 8.270 nan 0.000 0.445 66 K N 0.230 120.528 120.400 -0.170 0.000 2.057 66 K HA -0.048 4.270 4.320 -0.002 0.000 0.206 66 K C 1.979 178.422 176.600 -0.262 0.000 1.050 66 K CA 1.015 57.190 56.287 -0.188 0.000 0.935 66 K CB 0.017 32.408 32.500 -0.181 0.000 0.715 66 K HN 0.131 nan 8.250 nan 0.000 0.439 67 A N 1.520 124.122 122.820 -0.363 0.000 1.902 67 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 67 A C 1.815 178.938 177.584 -0.769 0.000 1.181 67 A CA 1.483 53.136 52.037 -0.640 0.000 0.623 67 A CB -0.280 17.893 19.000 -1.378 0.000 0.818 67 A HN 0.236 nan 8.150 nan 0.000 0.443 68 K N -0.758 119.262 120.400 -0.634 0.000 2.211 68 K HA -0.068 4.251 4.320 -0.002 0.000 0.203 68 K C 2.029 178.416 176.600 -0.355 0.000 1.050 68 K CA 0.879 56.910 56.287 -0.426 0.000 0.945 68 K CB -0.290 32.088 32.500 -0.203 0.000 0.732 68 K HN 0.482 nan 8.250 nan 0.000 0.451 69 G N 1.541 110.163 108.800 -0.297 0.000 2.403 69 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.216 69 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.216 69 G C 1.336 176.096 174.900 -0.233 0.000 1.154 69 G CA 0.414 45.388 45.100 -0.210 0.000 0.784 69 G HN 0.198 nan 8.290 nan 0.000 0.538 70 N N 0.480 118.990 118.700 -0.317 0.000 2.270 70 N HA -0.054 4.684 4.740 -0.002 0.000 0.181 70 N C 1.973 177.123 175.510 -0.600 0.000 1.016 70 N CA 0.943 53.815 53.050 -0.297 0.000 0.870 70 N CB -0.257 38.099 38.487 -0.218 0.000 0.979 70 N HN 0.574 nan 8.380 nan 0.000 0.431 71 E N 0.656 120.167 120.200 -1.150 0.000 2.085 71 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 71 E C 1.442 177.772 176.600 -0.450 0.000 0.994 71 E CA 0.984 56.539 56.400 -1.409 0.000 0.801 71 E CB 0.212 29.191 29.700 -1.203 0.000 0.743 71 E HN 0.208 nan 8.360 nan 0.000 0.453 72 Q N 0.280 119.906 119.800 -0.292 0.000 2.050 72 Q HA -0.109 4.230 4.340 -0.002 0.000 0.202 72 Q C 2.421 178.413 176.000 -0.014 0.000 0.980 72 Q CA 1.450 57.184 55.803 -0.115 0.000 0.840 72 Q CB -0.480 28.198 28.738 -0.100 0.000 0.898 72 Q HN 0.187 nan 8.270 nan 0.000 0.424 73 S N 0.497 116.212 115.700 0.025 0.000 2.370 73 S HA -0.092 4.377 4.470 -0.002 0.000 0.226 73 S C 1.777 176.541 174.600 0.274 0.000 1.033 73 S CA 1.055 59.343 58.200 0.147 0.000 1.011 73 S CB -0.396 62.930 63.200 0.211 0.000 0.852 73 S HN 0.342 nan 8.310 nan 0.000 0.457 74 F N 1.248 121.214 119.950 0.028 0.000 2.186 74 F HA -0.044 4.482 4.527 -0.002 0.000 0.299 74 F C 2.676 178.509 175.800 0.055 0.000 1.090 74 F CA 0.802 58.865 58.000 0.106 0.000 1.307 74 F CB -0.115 39.036 39.000 0.252 0.000 1.019 74 F HN 0.092 nan 8.300 nan 0.000 0.489 75 R N 0.575 121.197 120.500 0.202 0.000 2.083 75 R HA -0.163 4.175 4.340 -0.002 0.000 0.237 75 R C 2.012 178.338 176.300 0.044 0.000 1.137 75 R CA 1.818 57.980 56.100 0.102 0.000 0.951 75 R CB -0.593 29.734 30.300 0.044 0.000 0.851 75 R HN 0.128 nan 8.270 nan 0.000 0.434 76 V N 1.644 121.572 119.914 0.023 0.000 2.358 76 V HA -0.220 3.898 4.120 -0.002 0.000 0.246 76 V C 1.708 177.752 176.094 -0.084 0.000 1.047 76 V CA 2.052 64.336 62.300 -0.027 0.000 1.035 76 V CB -0.481 31.329 31.823 -0.021 0.000 0.658 76 V HN 0.399 nan 8.190 nan 0.000 0.452 77 D N 0.116 120.468 120.400 -0.081 0.000 2.144 77 D HA -0.136 4.503 4.640 -0.002 0.000 0.199 77 D C 2.157 178.304 176.300 -0.254 0.000 0.984 77 D CA 1.133 55.011 54.000 -0.204 0.000 0.834 77 D CB -0.200 40.462 40.800 -0.230 0.000 0.955 77 D HN 0.341 nan 8.370 nan 0.000 0.465 78 L N 0.440 121.588 121.223 -0.124 0.000 2.083 78 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 78 L C 2.657 179.452 176.870 -0.125 0.000 1.083 78 L CA 1.138 55.930 54.840 -0.080 0.000 0.752 78 L CB -0.146 41.949 42.059 0.061 0.000 0.899 78 L HN -0.047 nan 8.230 nan 0.000 0.433 79 R N -1.020 119.411 120.500 -0.114 0.000 2.073 79 R HA -0.095 4.244 4.340 -0.002 0.000 0.229 79 R C 2.261 178.428 176.300 -0.223 0.000 1.120 79 R CA 1.688 57.715 56.100 -0.120 0.000 0.967 79 R CB -0.564 29.687 30.300 -0.082 0.000 0.862 79 R HN 0.314 nan 8.270 nan 0.000 0.436 80 T N 1.914 116.277 114.554 -0.317 0.000 2.684 80 T HA -0.113 4.235 4.350 -0.002 0.000 0.267 80 T C 1.846 176.076 174.700 -0.782 0.000 1.036 80 T CA 1.131 62.906 62.100 -0.542 0.000 1.148 80 T CB -0.126 68.388 68.868 -0.590 0.000 0.863 80 T HN 0.150 nan 8.240 nan 0.000 0.436 81 L N 0.302 121.127 121.223 -0.662 0.000 2.217 81 L HA 0.054 4.393 4.340 -0.002 0.000 0.211 81 L C 2.394 179.115 176.870 -0.249 0.000 1.107 81 L CA 0.706 55.186 54.840 -0.601 0.000 0.783 81 L CB -0.546 40.940 42.059 -0.956 0.000 0.919 81 L HN 0.271 nan 8.230 nan 0.000 0.442 82 L N -0.347 120.749 121.223 -0.212 0.000 2.131 82 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 82 L C 2.531 179.378 176.870 -0.039 0.000 1.092 82 L CA 1.296 56.082 54.840 -0.091 0.000 0.759 82 L CB -0.798 41.218 42.059 -0.072 0.000 0.903 82 L HN 0.315 nan 8.230 nan 0.000 0.435 83 G N -1.524 107.210 108.800 -0.109 0.000 2.396 83 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.214 83 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.214 83 G C 1.288 176.215 174.900 0.045 0.000 1.166 83 G CA 0.045 45.117 45.100 -0.047 0.000 0.793 83 G HN 0.171 nan 8.290 nan 0.000 0.533 84 Y N 0.005 120.195 120.300 -0.182 0.000 2.256 84 Y HA -0.032 4.517 4.550 -0.002 0.000 0.288 84 Y C 1.917 177.599 175.900 -0.363 0.000 1.155 84 Y CA 0.090 57.997 58.100 -0.322 0.000 1.203 84 Y CB -0.593 37.570 38.460 -0.494 0.000 0.980 84 Y HN 0.322 nan 8.280 nan 0.000 0.530 85 Y N -0.511 119.846 120.300 0.094 0.000 2.467 85 Y HA 0.184 4.732 4.550 -0.002 0.000 0.250 85 Y C 0.375 176.301 175.900 0.043 0.000 1.155 85 Y CA -0.692 57.450 58.100 0.071 0.000 1.249 85 Y CB -0.281 38.238 38.460 0.099 0.000 1.146 85 Y HN 0.010 nan 8.280 nan 0.000 0.524 86 N N 2.219 121.002 118.700 0.138 0.000 2.696 86 N HA -0.218 4.520 4.740 -0.002 0.000 0.256 86 N C -0.826 174.742 175.510 0.097 0.000 1.031 86 N CA 0.806 53.910 53.050 0.089 0.000 0.730 86 N CB -1.067 37.463 38.487 0.071 0.000 0.894 86 N HN 0.561 nan 8.380 nan 0.000 0.544 87 Q N -0.373 119.480 119.800 0.089 0.000 2.301 87 Q HA 0.478 4.816 4.340 -0.002 0.000 0.267 87 Q C 0.266 176.312 176.000 0.077 0.000 1.035 87 Q CA -0.650 55.204 55.803 0.086 0.000 0.856 87 Q CB 1.726 30.498 28.738 0.056 0.000 1.337 87 Q HN 0.294 nan 8.270 nan 0.000 0.450 88 S N 0.412 116.172 115.700 0.099 0.000 2.576 88 S HA -0.000 4.469 4.470 -0.002 0.000 0.272 88 S C 0.413 175.073 174.600 0.100 0.000 1.352 88 S CA 0.107 58.358 58.200 0.085 0.000 1.021 88 S CB 0.449 63.697 63.200 0.080 0.000 0.887 88 S HN 0.568 nan 8.310 nan 0.000 0.542 89 K N 2.054 122.497 120.400 0.072 0.000 2.387 89 K HA 0.165 4.484 4.320 -0.002 0.000 0.198 89 K C 1.354 177.997 176.600 0.071 0.000 1.022 89 K CA 0.394 56.724 56.287 0.071 0.000 1.128 89 K CB 0.138 32.664 32.500 0.043 0.000 0.853 89 K HN 0.713 nan 8.250 nan 0.000 0.523 90 G N 0.687 109.528 108.800 0.068 0.000 3.126 90 G HA2 0.090 4.049 3.960 -0.002 0.000 0.224 90 G HA3 0.090 4.049 3.960 -0.002 0.000 0.224 90 G C 0.430 175.349 174.900 0.031 0.000 1.142 90 G CA -0.198 44.928 45.100 0.044 0.000 0.759 90 G HN 0.232 nan 8.290 nan 0.000 0.550 91 G N -0.184 108.647 108.800 0.052 0.000 2.434 91 G HA2 0.434 4.393 3.960 -0.002 0.000 0.330 91 G HA3 0.434 4.393 3.960 -0.002 0.000 0.330 91 G C -0.488 174.333 174.900 -0.132 0.000 1.155 91 G CA -0.231 44.835 45.100 -0.057 0.000 0.917 91 G HN 0.154 nan 8.290 nan 0.000 0.493 92 S N -0.053 115.492 115.700 -0.260 0.000 2.499 92 S HA 0.499 4.968 4.470 -0.002 0.000 0.279 92 S C -0.517 173.798 174.600 -0.474 0.000 1.219 92 S CA -0.686 57.385 58.200 -0.216 0.000 1.062 92 S CB 0.124 63.248 63.200 -0.126 0.000 0.978 92 S HN 0.550 nan 8.310 nan 0.000 0.489 93 H N 2.103 121.173 119.070 0.000 0.000 2.821 93 H HA 0.448 5.002 4.556 -0.002 0.000 0.373 93 H C -0.627 174.706 175.328 0.008 0.000 1.165 93 H CA -0.560 55.461 56.048 -0.046 0.000 1.154 93 H CB 2.010 31.792 29.762 0.033 0.000 1.765 93 H HN 0.519 nan 8.280 nan 0.000 0.549 94 T N 2.844 117.435 114.554 0.061 0.000 2.856 94 T HA 0.553 4.901 4.350 -0.002 0.000 0.283 94 T C 0.319 175.121 174.700 0.171 0.000 1.008 94 T CA -0.597 61.563 62.100 0.099 0.000 0.997 94 T CB 1.157 70.046 68.868 0.036 0.000 0.992 94 T HN 0.304 nan 8.240 nan 0.000 0.454 95 I N 2.487 123.184 120.570 0.210 0.000 2.498 95 I HA 0.431 4.600 4.170 -0.002 0.000 0.290 95 I C -0.471 175.760 176.117 0.190 0.000 1.032 95 I CA -0.788 60.620 61.300 0.179 0.000 1.073 95 I CB 2.231 40.236 38.000 0.009 0.000 1.251 95 I HN 0.445 nan 8.210 nan 0.000 0.426 96 Q N 4.372 124.263 119.800 0.152 0.000 2.397 96 Q HA 0.765 5.103 4.340 -0.002 0.000 0.275 96 Q C -1.566 174.459 176.000 0.041 0.000 1.090 96 Q CA -0.803 55.088 55.803 0.148 0.000 0.809 96 Q CB 3.763 32.565 28.738 0.105 0.000 1.362 96 Q HN 0.370 nan 8.270 nan 0.000 0.431 97 V N 2.298 122.221 119.914 0.016 0.000 2.841 97 V HA 0.550 4.668 4.120 -0.002 0.000 0.310 97 V C -0.964 175.048 176.094 -0.137 0.000 1.090 97 V CA -0.626 61.572 62.300 -0.169 0.000 0.930 97 V CB 2.162 33.837 31.823 -0.247 0.000 1.014 97 V HN 0.662 nan 8.190 nan 0.000 0.425 98 I N 2.932 123.393 120.570 -0.181 0.000 2.410 98 I HA 0.539 4.707 4.170 -0.002 0.000 0.286 98 I C -0.313 175.798 176.117 -0.010 0.000 1.009 98 I CA -0.085 61.042 61.300 -0.289 0.000 1.111 98 I CB 1.887 39.578 38.000 -0.515 0.000 1.262 98 I HN 0.624 nan 8.210 nan 0.000 0.443 99 S N 4.364 120.147 115.700 0.138 0.000 2.532 99 S HA 0.959 5.428 4.470 -0.002 0.000 0.299 99 S C -0.426 174.435 174.600 0.434 0.000 1.105 99 S CA -0.204 58.167 58.200 0.286 0.000 1.018 99 S CB 1.670 65.019 63.200 0.248 0.000 1.021 99 S HN 0.983 nan 8.310 nan 0.000 0.483 100 G N 1.552 110.637 108.800 0.475 0.000 2.341 100 G HA2 0.379 4.338 3.960 -0.002 0.000 0.293 100 G HA3 0.379 4.338 3.960 -0.002 0.000 0.293 100 G C -0.864 174.303 174.900 0.444 0.000 1.298 100 G CA -0.047 45.348 45.100 0.490 0.000 0.868 100 G HN 1.598 nan 8.290 nan 0.000 0.540 101 c N -1.296 117.513 118.600 0.350 0.000 2.614 101 c HA 0.935 5.504 4.570 -0.002 0.000 0.320 101 c C -0.487 173.766 174.090 0.271 0.000 1.200 101 c CA -1.021 55.470 56.329 0.269 0.000 1.700 101 c CB 2.035 44.630 42.510 0.141 0.000 2.275 101 c HN 0.860 nan 8.230 nan 0.000 0.492 102 E N 1.289 121.630 120.200 0.236 0.000 2.216 102 E HA 0.549 4.897 4.350 -0.002 0.000 0.260 102 E C -1.006 175.664 176.600 0.116 0.000 0.880 102 E CA -0.128 56.392 56.400 0.201 0.000 0.765 102 E CB 2.150 32.008 29.700 0.263 0.000 1.174 102 E HN 0.898 nan 8.360 nan 0.000 0.417 103 V N 0.928 120.903 119.914 0.100 0.000 2.667 103 V HA 0.901 5.020 4.120 -0.002 0.000 0.308 103 V C 0.421 176.539 176.094 0.039 0.000 1.048 103 V CA -0.526 61.813 62.300 0.065 0.000 0.928 103 V CB 1.583 33.448 31.823 0.070 0.000 1.004 103 V HN 0.563 nan 8.190 nan 0.000 0.444 104 G N 1.809 110.619 108.800 0.016 0.000 2.588 104 G HA2 0.404 4.363 3.960 -0.002 0.000 0.281 104 G HA3 0.404 4.363 3.960 -0.002 0.000 0.281 104 G C 0.995 175.896 174.900 0.001 0.000 1.236 104 G CA 0.035 45.130 45.100 -0.008 0.000 0.969 104 G HN 1.539 nan 8.290 nan 0.000 0.504 105 S N -0.521 115.168 115.700 -0.017 0.000 2.442 105 S HA -0.170 4.298 4.470 -0.002 0.000 0.236 105 S C 1.470 176.076 174.600 0.011 0.000 1.007 105 S CA 1.730 59.931 58.200 0.002 0.000 0.965 105 S CB -0.221 62.970 63.200 -0.016 0.000 0.773 105 S HN 0.672 nan 8.310 nan 0.000 0.504 106 D N 0.550 120.951 120.400 0.001 0.000 2.349 106 D HA 0.233 4.872 4.640 -0.002 0.000 0.224 106 D C 1.426 177.725 176.300 -0.001 0.000 1.029 106 D CA 0.608 54.607 54.000 -0.003 0.000 0.879 106 D CB -0.813 39.983 40.800 -0.008 0.000 0.906 106 D HN 0.592 nan 8.370 nan 0.000 0.528 107 G N 0.064 108.869 108.800 0.008 0.000 2.176 107 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.253 107 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.253 107 G C 0.186 175.086 174.900 0.001 0.000 0.979 107 G CA -0.234 44.869 45.100 0.005 0.000 0.641 107 G HN 0.331 nan 8.290 nan 0.000 0.530 108 R N -0.297 120.203 120.500 -0.000 0.000 2.404 108 R HA 0.515 4.853 4.340 -0.002 0.000 0.291 108 R C 0.323 176.624 176.300 0.001 0.000 1.025 108 R CA -1.061 55.037 56.100 -0.004 0.000 0.991 108 R CB 1.269 31.564 30.300 -0.009 0.000 1.053 108 R HN 0.306 nan 8.270 nan 0.000 0.479 109 L N 3.220 124.441 121.223 -0.002 0.000 2.513 109 L HA -0.009 4.330 4.340 -0.002 0.000 0.272 109 L C 0.886 177.751 176.870 -0.008 0.000 1.187 109 L CA 0.752 55.593 54.840 0.001 0.000 0.895 109 L CB 0.250 42.304 42.059 -0.009 0.000 1.147 109 L HN 0.654 nan 8.230 nan 0.000 0.483 110 L N 4.173 125.396 121.223 0.001 0.000 2.357 110 L HA 0.287 4.625 4.340 -0.002 0.000 0.211 110 L C 0.768 177.615 176.870 -0.038 0.000 1.075 110 L CA 0.090 54.925 54.840 -0.009 0.000 0.830 110 L CB 0.056 42.121 42.059 0.011 0.000 0.996 110 L HN 0.679 nan 8.230 nan 0.000 0.467 111 R N -0.800 119.669 120.500 -0.051 0.000 2.764 111 R HA 0.382 4.720 4.340 -0.002 0.000 0.250 111 R C -1.164 174.996 176.300 -0.233 0.000 1.122 111 R CA -0.294 55.693 56.100 -0.188 0.000 1.022 111 R CB 1.373 31.508 30.300 -0.274 0.000 1.266 111 R HN 0.011 nan 8.270 nan 0.000 0.454 112 G N 2.414 111.044 108.800 -0.283 0.000 2.400 112 G HA2 0.595 4.554 3.960 -0.002 0.000 0.333 112 G HA3 0.595 4.554 3.960 -0.002 0.000 0.333 112 G C -1.605 173.118 174.900 -0.295 0.000 1.143 112 G CA -0.251 44.766 45.100 -0.138 0.000 0.914 112 G HN 0.367 nan 8.290 nan 0.000 0.480 113 Y N -0.498 119.872 120.300 0.117 0.000 2.462 113 Y HA 0.596 5.145 4.550 -0.002 0.000 0.346 113 Y C 0.131 176.124 175.900 0.156 0.000 0.976 113 Y CA -0.885 57.286 58.100 0.117 0.000 1.044 113 Y CB 3.071 41.595 38.460 0.107 0.000 1.230 113 Y HN 0.470 nan 8.280 nan 0.000 0.455 114 Q N 3.108 123.105 119.800 0.327 0.000 3.737 114 Q HA 0.227 4.565 4.340 -0.002 0.000 0.182 114 Q C -1.852 174.412 176.000 0.441 0.000 0.855 114 Q CA -0.514 55.495 55.803 0.342 0.000 0.781 114 Q CB 0.733 29.678 28.738 0.344 0.000 1.464 114 Q HN 0.712 nan 8.270 nan 0.000 0.462 115 Q N 1.195 121.197 119.800 0.336 0.000 2.375 115 Q HA 0.585 4.924 4.340 -0.002 0.000 0.271 115 Q C -1.117 175.057 176.000 0.290 0.000 1.074 115 Q CA -0.896 55.139 55.803 0.386 0.000 0.808 115 Q CB 1.880 30.788 28.738 0.283 0.000 1.327 115 Q HN 0.319 nan 8.270 nan 0.000 0.441 116 Y N 0.149 120.624 120.300 0.292 0.000 2.549 116 Y HA 0.792 5.340 4.550 -0.002 0.000 0.339 116 Y C -0.350 175.696 175.900 0.243 0.000 1.053 116 Y CA -0.642 57.608 58.100 0.251 0.000 1.105 116 Y CB 2.637 41.270 38.460 0.288 0.000 1.258 116 Y HN 0.892 nan 8.280 nan 0.000 0.478 117 A N 1.559 124.587 122.820 0.347 0.000 2.455 117 A HA 0.623 4.942 4.320 -0.002 0.000 0.300 117 A C -2.502 175.246 177.584 0.273 0.000 1.040 117 A CA -0.614 51.594 52.037 0.284 0.000 0.697 117 A CB 1.029 20.133 19.000 0.174 0.000 1.265 117 A HN 0.594 nan 8.150 nan 0.000 0.407 118 Y N 1.739 122.098 120.300 0.098 0.000 2.331 118 Y HA 0.455 5.004 4.550 -0.002 0.000 0.334 118 Y C -0.142 175.764 175.900 0.011 0.000 0.960 118 Y CA -1.002 57.100 58.100 0.003 0.000 1.130 118 Y CB 1.047 39.465 38.460 -0.070 0.000 1.164 118 Y HN 0.881 nan 8.280 nan 0.000 0.458 119 D N 4.558 124.745 120.400 -0.356 0.000 2.723 119 D HA -0.179 4.459 4.640 -0.002 0.000 0.236 119 D C 1.128 177.353 176.300 -0.126 0.000 1.138 119 D CA 1.812 55.618 54.000 -0.322 0.000 0.676 119 D CB -1.167 39.323 40.800 -0.516 0.000 1.069 119 D HN 1.267 nan 8.370 nan 0.000 0.430 120 G N -1.650 107.130 108.800 -0.033 0.000 2.155 120 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.257 120 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.257 120 G C 0.428 175.348 174.900 0.034 0.000 0.983 120 G CA 0.490 45.595 45.100 0.009 0.000 0.676 120 G HN 0.625 nan 8.290 nan 0.000 0.528 121 C N 0.796 120.131 119.300 0.058 0.000 2.563 121 C HA 0.568 5.027 4.460 -0.002 0.000 0.314 121 C C 0.207 175.298 174.990 0.168 0.000 1.199 121 C CA -1.414 57.660 59.018 0.093 0.000 1.564 121 C CB 1.533 29.318 27.740 0.075 0.000 2.173 121 C HN 0.468 nan 8.230 nan 0.000 0.485 122 D N 0.672 121.168 120.400 0.160 0.000 2.525 122 D HA -0.014 4.624 4.640 -0.002 0.000 0.235 122 D C -0.069 176.395 176.300 0.274 0.000 1.137 122 D CA 0.761 54.882 54.000 0.202 0.000 0.868 122 D CB 0.745 41.635 40.800 0.150 0.000 1.180 122 D HN 0.745 nan 8.370 nan 0.000 0.465 123 Y N 2.559 122.967 120.300 0.179 0.000 2.740 123 Y HA 0.373 4.922 4.550 -0.002 0.000 0.257 123 Y C 0.133 176.099 175.900 0.110 0.000 1.064 123 Y CA 0.050 58.244 58.100 0.157 0.000 1.351 123 Y CB 0.727 39.292 38.460 0.174 0.000 1.439 123 Y HN 0.426 nan 8.280 nan 0.000 0.488 124 I N 0.603 121.299 120.570 0.209 0.000 2.841 124 I HA 0.653 4.822 4.170 -0.002 0.000 0.298 124 I C -1.937 174.438 176.117 0.429 0.000 1.304 124 I CA -0.933 60.454 61.300 0.145 0.000 1.019 124 I CB 2.045 39.983 38.000 -0.104 0.000 1.282 124 I HN 0.190 nan 8.210 nan 0.000 0.432 125 A N 5.707 128.805 122.820 0.463 0.000 2.572 125 A HA 0.693 5.011 4.320 -0.002 0.000 0.295 125 A C -1.927 175.945 177.584 0.481 0.000 1.072 125 A CA -0.541 51.792 52.037 0.494 0.000 0.691 125 A CB 1.734 20.919 19.000 0.309 0.000 1.291 125 A HN 0.662 nan 8.150 nan 0.000 0.404 126 L N 1.452 122.845 121.223 0.283 0.000 2.331 126 L HA 0.358 4.696 4.340 -0.002 0.000 0.278 126 L C 0.173 176.964 176.870 -0.133 0.000 1.106 126 L CA 0.172 54.870 54.840 -0.236 0.000 0.824 126 L CB 0.118 41.940 42.059 -0.396 0.000 1.142 126 L HN 0.771 nan 8.230 nan 0.000 0.443 127 N N 2.754 121.337 118.700 -0.196 0.000 2.444 127 N HA 0.062 4.801 4.740 -0.002 0.000 0.255 127 N C 0.559 175.984 175.510 -0.142 0.000 1.255 127 N CA -0.201 52.781 53.050 -0.113 0.000 0.933 127 N CB 0.522 38.955 38.487 -0.090 0.000 1.143 127 N HN 0.672 nan 8.380 nan 0.000 0.453 128 E N 0.349 120.483 120.200 -0.109 0.000 2.171 128 E HA -0.270 4.079 4.350 -0.002 0.000 0.197 128 E C 0.685 177.216 176.600 -0.116 0.000 0.997 128 E CA 1.518 57.843 56.400 -0.124 0.000 0.810 128 E CB -0.185 29.460 29.700 -0.092 0.000 0.738 128 E HN 0.663 nan 8.360 nan 0.000 0.467 129 D N 0.514 120.852 120.400 -0.103 0.000 2.350 129 D HA -0.137 4.502 4.640 -0.002 0.000 0.216 129 D C 0.830 177.062 176.300 -0.113 0.000 0.968 129 D CA 0.326 54.271 54.000 -0.091 0.000 0.894 129 D CB -0.355 40.401 40.800 -0.074 0.000 0.909 129 D HN 0.185 nan 8.370 nan 0.000 0.520 130 L N -1.716 119.411 121.223 -0.160 0.000 4.001 130 L HA -0.325 4.014 4.340 -0.002 0.000 0.413 130 L C 0.981 177.732 176.870 -0.198 0.000 1.185 130 L CA 0.894 55.620 54.840 -0.190 0.000 0.963 130 L CB -1.660 40.327 42.059 -0.120 0.000 1.976 130 L HN 0.212 nan 8.230 nan 0.000 0.939 131 K N -1.112 119.165 120.400 -0.205 0.000 2.462 131 K HA 0.167 4.486 4.320 -0.002 0.000 0.201 131 K C 0.908 177.393 176.600 -0.191 0.000 1.268 131 K CA 0.983 57.178 56.287 -0.153 0.000 0.933 131 K CB 0.939 33.392 32.500 -0.077 0.000 1.162 131 K HN 0.483 nan 8.250 nan 0.000 0.527 132 T N -1.853 112.558 114.554 -0.239 0.000 2.926 132 T HA 0.551 4.900 4.350 -0.002 0.000 0.289 132 T C -1.214 173.303 174.700 -0.304 0.000 1.054 132 T CA -0.868 61.131 62.100 -0.169 0.000 1.015 132 T CB 1.230 70.086 68.868 -0.021 0.000 1.167 132 T HN 0.078 nan 8.240 nan 0.000 0.526 133 W N 0.018 121.373 121.300 0.092 0.000 2.689 133 W HA 0.589 5.247 4.660 -0.002 0.000 0.340 133 W C -0.336 176.218 176.519 0.057 0.000 1.060 133 W CA -0.763 56.645 57.345 0.104 0.000 1.218 133 W CB 1.894 31.443 29.460 0.147 0.000 1.410 133 W HN 0.576 nan 8.180 nan 0.000 0.528 134 T N 2.593 117.334 114.554 0.310 0.000 2.821 134 T HA 0.580 4.928 4.350 -0.002 0.000 0.307 134 T C -0.150 174.619 174.700 0.114 0.000 1.034 134 T CA -0.439 61.760 62.100 0.166 0.000 0.953 134 T CB 0.345 69.288 68.868 0.125 0.000 0.968 134 T HN 0.493 nan 8.240 nan 0.000 0.462 135 A N 2.288 125.119 122.820 0.019 0.000 2.331 135 A HA 0.719 5.038 4.320 -0.002 0.000 0.283 135 A C 1.335 178.861 177.584 -0.096 0.000 1.142 135 A CA -0.500 51.461 52.037 -0.127 0.000 0.812 135 A CB 0.382 19.251 19.000 -0.219 0.000 1.074 135 A HN 0.928 nan 8.150 nan 0.000 0.497 136 A N 1.927 124.674 122.820 -0.122 0.000 2.132 136 A HA 0.383 4.702 4.320 -0.002 0.000 0.213 136 A C 0.564 178.126 177.584 -0.037 0.000 1.154 136 A CA 1.386 53.401 52.037 -0.037 0.000 0.753 136 A CB -0.261 18.756 19.000 0.029 0.000 0.826 136 A HN 0.967 nan 8.150 nan 0.000 0.469 137 D N -4.149 116.187 120.400 -0.106 0.000 2.779 137 D HA 0.203 4.842 4.640 -0.002 0.000 0.331 137 D C 0.613 176.816 176.300 -0.161 0.000 1.331 137 D CA -0.606 53.354 54.000 -0.067 0.000 0.866 137 D CB -0.314 40.519 40.800 0.055 0.000 1.409 137 D HN -0.099 nan 8.370 nan 0.000 0.486 138 M N 0.088 119.607 119.600 -0.135 0.000 2.080 138 M HA -0.117 4.362 4.480 -0.002 0.000 0.260 138 M C 2.097 178.183 176.300 -0.357 0.000 1.068 138 M CA 2.550 57.722 55.300 -0.214 0.000 1.109 138 M CB -0.576 31.927 32.600 -0.162 0.000 1.342 138 M HN 0.626 nan 8.290 nan 0.000 0.405 139 A N 0.427 123.016 122.820 -0.385 0.000 1.883 139 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 139 A C 2.350 179.616 177.584 -0.530 0.000 1.186 139 A CA 2.151 53.868 52.037 -0.533 0.000 0.624 139 A CB -1.062 17.552 19.000 -0.644 0.000 0.822 139 A HN 0.541 nan 8.150 nan 0.000 0.444 140 A N -0.490 121.949 122.820 -0.636 0.000 2.024 140 A HA -0.036 4.283 4.320 -0.002 0.000 0.220 140 A C 2.109 179.269 177.584 -0.707 0.000 1.164 140 A CA 1.438 52.861 52.037 -1.024 0.000 0.643 140 A CB -0.587 17.744 19.000 -1.116 0.000 0.806 140 A HN 0.503 nan 8.150 nan 0.000 0.451 141 L N -0.595 120.274 121.223 -0.590 0.000 2.131 141 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 141 L C 2.385 178.697 176.870 -0.930 0.000 1.092 141 L CA 1.024 55.469 54.840 -0.659 0.000 0.759 141 L CB -0.537 41.202 42.059 -0.535 0.000 0.903 141 L HN 0.418 nan 8.230 nan 0.000 0.435 142 I N -0.535 119.563 120.570 -0.787 0.000 2.127 142 I HA -0.296 3.873 4.170 -0.002 0.000 0.241 142 I C 2.510 178.264 176.117 -0.604 0.000 1.075 142 I CA 1.724 62.589 61.300 -0.724 0.000 1.334 142 I CB -0.688 36.742 38.000 -0.950 0.000 1.040 142 I HN 0.226 nan 8.210 nan 0.000 0.405 143 T N 0.511 114.685 114.554 -0.632 0.000 2.746 143 T HA -0.233 4.116 4.350 -0.002 0.000 0.267 143 T C 1.923 176.057 174.700 -0.944 0.000 1.039 143 T CA 1.504 63.106 62.100 -0.829 0.000 1.142 143 T CB -0.226 68.078 68.868 -0.940 0.000 0.866 143 T HN 0.295 nan 8.240 nan 0.000 0.444 144 K N 0.293 120.256 120.400 -0.730 0.000 2.063 144 K HA -0.182 4.136 4.320 -0.002 0.000 0.208 144 K C 2.094 178.596 176.600 -0.164 0.000 1.048 144 K CA 1.597 57.602 56.287 -0.469 0.000 0.928 144 K CB -0.200 32.144 32.500 -0.260 0.000 0.713 144 K HN 0.610 nan 8.250 nan 0.000 0.442 145 H N -0.129 118.800 119.070 -0.235 0.000 2.321 145 H HA -0.073 4.481 4.556 -0.002 0.000 0.300 145 H C 2.134 177.403 175.328 -0.099 0.000 1.087 145 H CA 1.301 57.271 56.048 -0.130 0.000 1.319 145 H CB 0.140 29.821 29.762 -0.136 0.000 1.379 145 H HN 0.174 nan 8.280 nan 0.000 0.501 146 K N 0.282 120.656 120.400 -0.045 0.000 2.044 146 K HA -0.200 4.119 4.320 -0.002 0.000 0.210 146 K C 1.894 178.565 176.600 0.119 0.000 1.049 146 K CA 1.519 57.796 56.287 -0.018 0.000 0.927 146 K CB -0.104 32.326 32.500 -0.117 0.000 0.713 146 K HN 0.343 nan 8.250 nan 0.000 0.443 147 W N 1.777 122.981 121.300 -0.161 0.000 2.425 147 W HA -0.056 4.603 4.660 -0.002 0.000 0.277 147 W C 1.731 178.261 176.519 0.017 0.000 1.231 147 W CA 0.545 57.793 57.345 -0.162 0.000 1.248 147 W CB -0.609 28.535 29.460 -0.527 0.000 1.117 147 W HN 0.247 nan 8.180 nan 0.000 0.568 148 E N -0.271 120.081 120.200 0.253 0.000 2.072 148 E HA -0.205 4.143 4.350 -0.002 0.000 0.191 148 E C 2.140 178.845 176.600 0.175 0.000 0.985 148 E CA 1.043 57.598 56.400 0.258 0.000 0.801 148 E CB -0.233 29.590 29.700 0.205 0.000 0.750 148 E HN 0.138 nan 8.360 nan 0.000 0.452 149 Q N 0.075 119.953 119.800 0.130 0.000 2.124 149 Q HA -0.078 4.260 4.340 -0.002 0.000 0.202 149 Q C 2.009 178.069 176.000 0.100 0.000 0.977 149 Q CA 1.360 57.217 55.803 0.091 0.000 0.850 149 Q CB -0.229 28.548 28.738 0.065 0.000 0.901 149 Q HN 0.233 nan 8.270 nan 0.000 0.429 150 A N -0.225 122.672 122.820 0.129 0.000 2.208 150 A HA 0.297 4.616 4.320 -0.002 0.000 0.209 150 A C 1.366 179.015 177.584 0.108 0.000 1.161 150 A CA 0.860 52.965 52.037 0.112 0.000 0.782 150 A CB -0.329 18.747 19.000 0.126 0.000 0.816 150 A HN 0.409 nan 8.150 nan 0.000 0.477 151 G N 0.103 108.989 108.800 0.144 0.000 2.246 151 G HA2 -0.330 3.628 3.960 -0.002 0.000 0.273 151 G HA3 -0.330 3.628 3.960 -0.002 0.000 0.273 151 G C 0.562 175.548 174.900 0.143 0.000 1.055 151 G CA 0.978 46.163 45.100 0.141 0.000 0.851 151 G HN 0.615 nan 8.290 nan 0.000 0.500 152 E N 0.258 120.565 120.200 0.179 0.000 2.118 152 E HA 0.064 4.412 4.350 -0.002 0.000 0.195 152 E C 2.691 179.428 176.600 0.229 0.000 0.992 152 E CA 2.328 58.789 56.400 0.102 0.000 0.804 152 E CB -0.561 29.045 29.700 -0.156 0.000 0.741 152 E HN 1.046 nan 8.360 nan 0.000 0.458 153 A N 0.369 123.407 122.820 0.363 0.000 1.940 153 A HA -0.220 4.098 4.320 -0.002 0.000 0.219 153 A C 1.994 179.602 177.584 0.040 0.000 1.176 153 A CA 1.889 53.993 52.037 0.112 0.000 0.631 153 A CB -0.588 18.390 19.000 -0.037 0.000 0.814 153 A HN 0.307 nan 8.150 nan 0.000 0.446 154 E N -0.694 119.547 120.200 0.069 0.000 2.107 154 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 154 E C 2.140 178.772 176.600 0.054 0.000 0.982 154 E CA 1.087 57.515 56.400 0.047 0.000 0.809 154 E CB -0.220 29.510 29.700 0.050 0.000 0.756 154 E HN 0.640 nan 8.360 nan 0.000 0.459 155 R N 0.504 121.040 120.500 0.059 0.000 2.073 155 R HA -0.083 4.256 4.340 -0.002 0.000 0.234 155 R C 2.065 178.415 176.300 0.083 0.000 1.134 155 R CA 1.078 57.212 56.100 0.056 0.000 0.952 155 R CB -0.224 30.090 30.300 0.024 0.000 0.850 155 R HN 0.187 nan 8.270 nan 0.000 0.433 156 L N 0.119 121.391 121.223 0.081 0.000 2.027 156 L HA -0.126 4.213 4.340 -0.002 0.000 0.206 156 L C 2.889 179.850 176.870 0.152 0.000 1.074 156 L CA 1.440 56.356 54.840 0.127 0.000 0.745 156 L CB -0.526 41.595 42.059 0.103 0.000 0.898 156 L HN 0.255 nan 8.230 nan 0.000 0.433 157 R N 0.477 121.020 120.500 0.070 0.000 2.103 157 R HA -0.221 4.118 4.340 -0.002 0.000 0.242 157 R C 2.289 178.629 176.300 0.067 0.000 1.142 157 R CA 1.596 57.721 56.100 0.043 0.000 0.960 157 R CB -0.254 30.048 30.300 0.003 0.000 0.858 157 R HN 0.360 nan 8.270 nan 0.000 0.439 158 A N -0.001 122.870 122.820 0.085 0.000 1.902 158 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 158 A C 2.009 179.666 177.584 0.122 0.000 1.181 158 A CA 1.406 53.495 52.037 0.086 0.000 0.623 158 A CB -0.849 18.203 19.000 0.086 0.000 0.818 158 A HN 0.654 nan 8.150 nan 0.000 0.443 159 Y N 0.480 120.809 120.300 0.048 0.000 2.163 159 Y HA -0.105 4.443 4.550 -0.002 0.000 0.288 159 Y C 1.902 177.856 175.900 0.090 0.000 1.136 159 Y CA 1.788 59.930 58.100 0.069 0.000 1.147 159 Y CB -0.338 38.161 38.460 0.064 0.000 0.987 159 Y HN 0.192 nan 8.280 nan 0.000 0.509 160 L N 0.106 121.345 121.223 0.026 0.000 2.046 160 L HA -0.184 4.154 4.340 -0.002 0.000 0.208 160 L C 2.155 178.981 176.870 -0.073 0.000 1.077 160 L CA 1.862 56.667 54.840 -0.059 0.000 0.747 160 L CB -0.490 41.621 42.059 0.087 0.000 0.896 160 L HN 0.281 nan 8.230 nan 0.000 0.432 161 E N -0.617 119.565 120.200 -0.030 0.000 2.371 161 E HA -0.003 4.346 4.350 -0.002 0.000 0.194 161 E C 1.700 178.282 176.600 -0.031 0.000 1.012 161 E CA 0.541 56.927 56.400 -0.024 0.000 0.860 161 E CB 0.201 29.896 29.700 -0.009 0.000 0.811 161 E HN 0.539 nan 8.360 nan 0.000 0.502 162 G N 0.592 109.369 108.800 -0.039 0.000 2.508 162 G HA2 -0.077 3.881 3.960 -0.002 0.000 0.217 162 G HA3 -0.077 3.881 3.960 -0.002 0.000 0.217 162 G C 1.378 176.259 174.900 -0.031 0.000 2.004 162 G CA 0.393 45.480 45.100 -0.022 0.000 0.750 162 G HN 0.021 nan 8.290 nan 0.000 0.730 163 T N 0.695 115.245 114.554 -0.007 0.000 2.592 163 T HA -0.305 4.044 4.350 -0.002 0.000 0.267 163 T C 2.296 177.017 174.700 0.035 0.000 1.060 163 T CA 1.817 63.969 62.100 0.087 0.000 1.167 163 T CB -0.852 68.108 68.868 0.153 0.000 0.863 163 T HN 0.374 nan 8.240 nan 0.000 0.431 164 c N 1.149 119.536 118.600 -0.355 0.000 2.413 164 c HA -0.086 4.483 4.570 -0.002 0.000 0.276 164 c C 2.824 176.917 174.090 0.005 0.000 1.236 164 c CA 0.930 57.123 56.329 -0.226 0.000 1.735 164 c CB -1.306 40.944 42.510 -0.433 0.000 2.031 164 c HN 0.438 nan 8.230 nan 0.000 0.474 165 V N 0.821 120.712 119.914 -0.038 0.000 2.295 165 V HA -0.203 3.916 4.120 -0.002 0.000 0.246 165 V C 2.397 178.469 176.094 -0.036 0.000 1.049 165 V CA 2.442 64.736 62.300 -0.011 0.000 1.024 165 V CB -0.868 30.940 31.823 -0.024 0.000 0.648 165 V HN 0.610 nan 8.190 nan 0.000 0.447 166 E N -1.050 119.115 120.200 -0.059 0.000 2.051 166 E HA -0.250 4.099 4.350 -0.002 0.000 0.192 166 E C 2.047 178.466 176.600 -0.303 0.000 0.991 166 E CA 1.765 58.063 56.400 -0.170 0.000 0.799 166 E CB -0.249 29.341 29.700 -0.183 0.000 0.748 166 E HN 0.705 nan 8.360 nan 0.000 0.449 167 W N 0.818 121.996 121.300 -0.203 0.000 2.402 167 W HA -0.084 4.574 4.660 -0.003 0.000 0.286 167 W C 2.161 178.342 176.519 -0.564 0.000 1.221 167 W CA 0.252 57.341 57.345 -0.426 0.000 1.257 167 W CB -0.359 28.911 29.460 -0.315 0.000 1.120 167 W HN 0.121 nan 8.180 nan 0.000 0.551 168 L N 1.236 122.447 121.223 -0.019 0.000 2.042 168 L HA -0.160 4.178 4.340 -0.002 0.000 0.210 168 L C 2.517 179.337 176.870 -0.082 0.000 1.076 168 L CA 1.991 56.862 54.840 0.052 0.000 0.749 168 L CB -0.953 41.163 42.059 0.096 0.000 0.893 168 L HN 0.012 nan 8.230 nan 0.000 0.432 169 R N -0.527 119.888 120.500 -0.142 0.000 2.081 169 R HA -0.215 4.123 4.340 -0.002 0.000 0.235 169 R C 2.584 178.753 176.300 -0.217 0.000 1.131 169 R CA 1.762 57.759 56.100 -0.170 0.000 0.960 169 R CB -0.337 29.863 30.300 -0.166 0.000 0.856 169 R HN 0.429 nan 8.270 nan 0.000 0.436 170 R N -0.622 119.689 120.500 -0.316 0.000 2.073 170 R HA -0.181 4.158 4.340 -0.002 0.000 0.234 170 R C 1.974 178.188 176.300 -0.143 0.000 1.134 170 R CA 1.825 57.736 56.100 -0.315 0.000 0.952 170 R CB -0.404 29.569 30.300 -0.544 0.000 0.850 170 R HN 0.266 nan 8.270 nan 0.000 0.433 171 Y N 0.929 121.204 120.300 -0.041 0.000 2.224 171 Y HA -0.172 4.377 4.550 -0.002 0.000 0.289 171 Y C 2.173 177.838 175.900 -0.391 0.000 1.146 171 Y CA 0.904 58.973 58.100 -0.051 0.000 1.182 171 Y CB -0.610 37.828 38.460 -0.036 0.000 0.983 171 Y HN 0.073 nan 8.280 nan 0.000 0.524 172 L N -0.380 120.725 121.223 -0.198 0.000 2.093 172 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 172 L C 2.384 179.056 176.870 -0.331 0.000 1.085 172 L CA 1.346 55.974 54.840 -0.353 0.000 0.755 172 L CB -0.439 41.404 42.059 -0.360 0.000 0.904 172 L HN 0.164 nan 8.230 nan 0.000 0.435 173 K N 0.287 120.547 120.400 -0.232 0.000 1.985 173 K HA -0.171 4.148 4.320 -0.002 0.000 0.210 173 K C 1.809 178.295 176.600 -0.190 0.000 1.047 173 K CA 1.962 58.139 56.287 -0.183 0.000 0.932 173 K CB -0.313 32.104 32.500 -0.138 0.000 0.716 173 K HN 0.413 nan 8.250 nan 0.000 0.439 174 N N -0.370 118.241 118.700 -0.149 0.000 2.205 174 N HA -0.133 4.606 4.740 -0.002 0.000 0.186 174 N C 1.594 176.938 175.510 -0.276 0.000 1.015 174 N CA 0.875 53.882 53.050 -0.072 0.000 0.862 174 N CB -0.043 38.545 38.487 0.169 0.000 0.986 174 N HN 0.241 nan 8.380 nan 0.000 0.429 175 G N 0.166 108.471 108.800 -0.825 0.000 3.233 175 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.234 175 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.234 175 G C 0.981 175.438 174.900 -0.739 0.000 1.137 175 G CA -0.370 43.859 45.100 -1.452 0.000 0.763 175 G HN 0.227 nan 8.290 nan 0.000 0.549 176 N N 1.942 120.375 118.700 -0.446 0.000 2.021 176 N HA -0.248 4.490 4.740 -0.002 0.000 0.198 176 N C 2.391 177.800 175.510 -0.169 0.000 1.041 176 N CA 1.829 54.719 53.050 -0.266 0.000 0.862 176 N CB -0.200 38.174 38.487 -0.188 0.000 1.048 176 N HN 0.200 nan 8.380 nan 0.000 0.427 177 A N -0.583 122.161 122.820 -0.127 0.000 2.131 177 A HA -0.094 4.224 4.320 -0.002 0.000 0.220 177 A C 2.077 179.641 177.584 -0.034 0.000 1.158 177 A CA 2.030 54.033 52.037 -0.057 0.000 0.665 177 A CB -0.476 18.506 19.000 -0.030 0.000 0.795 177 A HN 0.588 nan 8.150 nan 0.000 0.460 178 T N -0.781 113.731 114.554 -0.071 0.000 3.045 178 T HA 0.159 4.508 4.350 -0.002 0.000 0.239 178 T C 1.732 176.445 174.700 0.022 0.000 1.008 178 T CA 0.631 62.732 62.100 0.002 0.000 1.143 178 T CB -0.289 68.629 68.868 0.084 0.000 0.894 178 T HN 0.293 nan 8.240 nan 0.000 0.451 179 L N 1.103 122.289 121.223 -0.061 0.000 2.127 179 L HA 0.012 4.350 4.340 -0.002 0.000 0.211 179 L C 2.199 179.126 176.870 0.095 0.000 1.089 179 L CA 1.094 55.945 54.840 0.019 0.000 0.757 179 L CB -0.672 41.313 42.059 -0.124 0.000 0.899 179 L HN 0.228 nan 8.230 nan 0.000 0.434 180 L N -0.613 120.639 121.223 0.049 0.000 2.465 180 L HA -0.058 4.281 4.340 -0.002 0.000 0.224 180 L C 1.507 178.460 176.870 0.138 0.000 1.145 180 L CA -0.060 54.829 54.840 0.082 0.000 0.834 180 L CB -0.460 41.622 42.059 0.037 0.000 0.944 180 L HN 0.223 nan 8.230 nan 0.000 0.451 181 R N 0.917 121.515 120.500 0.163 0.000 2.547 181 R HA -0.068 4.271 4.340 -0.002 0.000 0.269 181 R C -0.851 175.653 176.300 0.340 0.000 0.968 181 R CA 0.915 57.134 56.100 0.199 0.000 1.101 181 R CB 0.239 30.613 30.300 0.123 0.000 0.898 181 R HN -0.063 nan 8.270 nan 0.000 0.416 182 T N 4.344 119.072 114.554 0.289 0.000 3.335 182 T HA 0.163 4.512 4.350 -0.002 0.000 0.321 182 T C -1.699 173.186 174.700 0.309 0.000 0.960 182 T CA -0.805 61.496 62.100 0.335 0.000 1.034 182 T CB 1.136 70.128 68.868 0.205 0.000 1.040 182 T HN 0.518 nan 8.240 nan 0.000 0.454 183 D N 2.921 123.561 120.400 0.400 0.000 2.392 183 D HA 0.319 4.958 4.640 -0.002 0.000 0.228 183 D C 0.446 176.940 176.300 0.322 0.000 1.074 183 D CA -0.272 53.910 54.000 0.303 0.000 0.838 183 D CB 1.599 42.559 40.800 0.267 0.000 1.067 183 D HN 0.584 nan 8.370 nan 0.000 0.511 184 S N 2.713 118.565 115.700 0.253 0.000 2.585 184 S HA 0.369 4.838 4.470 -0.002 0.000 0.273 184 S C -2.246 172.428 174.600 0.124 0.000 1.339 184 S CA -1.038 57.293 58.200 0.218 0.000 1.028 184 S CB 1.064 64.374 63.200 0.184 0.000 0.906 184 S HN 0.231 nan 8.310 nan 0.000 0.528 185 P HA 0.289 nan 4.420 nan 0.000 0.275 185 P C -1.212 176.145 177.300 0.095 0.000 1.228 185 P CA -0.559 62.586 63.100 0.075 0.000 0.786 185 P CB 0.512 32.113 31.700 -0.165 0.000 0.927 186 K N 1.550 122.040 120.400 0.150 0.000 2.339 186 K HA 0.663 4.981 4.320 -0.002 0.000 0.264 186 K C -0.288 176.426 176.600 0.190 0.000 0.986 186 K CA -0.614 55.753 56.287 0.133 0.000 0.866 186 K CB 1.877 34.448 32.500 0.118 0.000 1.103 186 K HN 0.494 nan 8.250 nan 0.000 0.441 187 A N 2.936 125.854 122.820 0.163 0.000 2.350 187 A HA 0.732 5.050 4.320 -0.002 0.000 0.318 187 A C -0.975 176.784 177.584 0.292 0.000 1.132 187 A CA -0.558 51.608 52.037 0.214 0.000 0.811 187 A CB 0.924 19.972 19.000 0.079 0.000 1.313 187 A HN 0.936 nan 8.150 nan 0.000 0.454 188 H N -1.827 117.351 119.070 0.179 0.000 3.024 188 H HA 0.566 5.121 4.556 -0.002 0.000 0.324 188 H C -2.307 173.222 175.328 0.334 0.000 1.347 188 H CA -0.744 55.418 56.048 0.190 0.000 1.182 188 H CB 0.378 30.224 29.762 0.140 0.000 1.889 188 H HN 0.521 nan 8.280 nan 0.000 0.528 189 V N 2.052 122.150 119.914 0.306 0.000 2.513 189 V HA 0.471 4.589 4.120 -0.002 0.000 0.299 189 V C 0.538 176.944 176.094 0.519 0.000 1.035 189 V CA -0.192 62.342 62.300 0.390 0.000 0.889 189 V CB 1.511 33.630 31.823 0.494 0.000 0.988 189 V HN 1.012 nan 8.190 nan 0.000 0.440 190 T N 0.252 115.052 114.554 0.409 0.000 2.940 190 T HA 0.534 4.883 4.350 -0.002 0.000 0.288 190 T C -0.704 173.816 174.700 -0.300 0.000 1.033 190 T CA -0.630 61.597 62.100 0.212 0.000 1.033 190 T CB 1.822 70.899 68.868 0.349 0.000 1.079 190 T HN 0.726 nan 8.240 nan 0.000 0.496 191 H N 1.279 119.796 119.070 -0.921 0.000 2.547 191 H HA 0.377 4.932 4.556 -0.002 0.000 0.342 191 H C -1.093 173.613 175.328 -1.038 0.000 1.048 191 H CA -0.495 54.867 56.048 -1.144 0.000 1.204 191 H CB 0.990 29.609 29.762 -1.905 0.000 1.493 191 H HN 0.751 nan 8.280 nan 0.000 0.511 192 H N 2.229 121.074 119.070 -0.376 0.000 2.717 192 H HA 0.156 4.711 4.556 -0.002 0.000 0.366 192 H C 0.112 175.289 175.328 -0.253 0.000 1.132 192 H CA -0.668 55.258 56.048 -0.203 0.000 1.180 192 H CB 2.019 31.670 29.762 -0.185 0.000 1.678 192 H HN 0.652 nan 8.280 nan 0.000 0.537 193 S N 2.972 118.664 115.700 -0.013 0.000 2.593 193 S HA 0.458 4.926 4.470 -0.002 0.000 0.269 193 S C 0.243 174.800 174.600 -0.071 0.000 1.334 193 S CA -0.600 57.572 58.200 -0.047 0.000 1.015 193 S CB 1.309 64.509 63.200 -0.000 0.000 0.912 193 S HN 0.575 nan 8.310 nan 0.000 0.541 194 R N 0.693 121.144 120.500 -0.083 0.000 2.698 194 R HA 0.464 4.802 4.340 -0.002 0.000 0.275 194 R C -2.968 173.296 176.300 -0.060 0.000 1.001 194 R CA -2.182 53.869 56.100 -0.082 0.000 0.896 194 R CB 1.757 31.987 30.300 -0.117 0.000 1.218 194 R HN 0.568 nan 8.270 nan 0.000 0.462 195 P HA -0.077 nan 4.420 nan 0.000 0.261 195 P C -0.349 176.928 177.300 -0.039 0.000 1.173 195 P CA 0.753 63.831 63.100 -0.037 0.000 0.760 195 P CB 0.654 32.334 31.700 -0.033 0.000 0.783 196 E N 1.292 121.474 120.200 -0.029 0.000 3.064 196 E HA -0.221 4.127 4.350 -0.002 0.000 0.247 196 E C -0.177 176.405 176.600 -0.031 0.000 1.372 196 E CA 1.372 57.756 56.400 -0.027 0.000 1.837 196 E CB -1.588 28.095 29.700 -0.028 0.000 2.036 196 E HN 0.692 nan 8.360 nan 0.000 0.546 197 D N 1.416 121.796 120.400 -0.032 0.000 2.676 197 D HA 0.180 4.819 4.640 -0.002 0.000 0.239 197 D C -0.241 176.026 176.300 -0.055 0.000 1.213 197 D CA 0.226 54.206 54.000 -0.033 0.000 0.835 197 D CB 0.167 40.952 40.800 -0.025 0.000 1.009 197 D HN 0.029 nan 8.370 nan 0.000 0.479 198 K N 0.366 120.720 120.400 -0.075 0.000 2.328 198 K HA 0.682 5.001 4.320 -0.002 0.000 0.246 198 K C -0.403 176.100 176.600 -0.161 0.000 0.955 198 K CA -1.094 55.122 56.287 -0.118 0.000 0.817 198 K CB 2.818 35.248 32.500 -0.116 0.000 1.208 198 K HN 0.086 nan 8.250 nan 0.000 0.432 199 V N -2.234 117.530 119.914 -0.250 0.000 3.114 199 V HA 0.662 4.781 4.120 -0.002 0.000 0.308 199 V C -0.596 175.230 176.094 -0.446 0.000 1.168 199 V CA -0.661 61.411 62.300 -0.380 0.000 1.015 199 V CB 2.063 33.541 31.823 -0.576 0.000 1.050 199 V HN 0.648 nan 8.190 nan 0.000 0.433 200 T N 4.345 118.622 114.554 -0.462 0.000 2.794 200 T HA 0.689 5.038 4.350 -0.002 0.000 0.280 200 T C -0.431 173.981 174.700 -0.481 0.000 0.987 200 T CA -0.261 61.598 62.100 -0.402 0.000 0.993 200 T CB 0.950 69.680 68.868 -0.230 0.000 0.939 200 T HN 0.657 nan 8.240 nan 0.000 0.449 201 L N 3.551 124.460 121.223 -0.522 0.000 2.296 201 L HA 0.613 4.952 4.340 -0.002 0.000 0.286 201 L C 0.259 177.011 176.870 -0.196 0.000 1.023 201 L CA -0.833 53.755 54.840 -0.420 0.000 0.812 201 L CB 1.534 43.228 42.059 -0.607 0.000 1.223 201 L HN 0.410 nan 8.230 nan 0.000 0.421 202 R N 2.654 123.178 120.500 0.039 0.000 2.393 202 R HA 0.412 4.751 4.340 -0.002 0.000 0.315 202 R C -1.211 175.163 176.300 0.124 0.000 0.952 202 R CA -0.398 55.703 56.100 0.002 0.000 0.842 202 R CB 1.562 31.669 30.300 -0.321 0.000 1.163 202 R HN 0.703 nan 8.270 nan 0.000 0.450 203 c N 6.898 125.638 118.600 0.233 0.000 2.265 203 c HA 0.528 5.097 4.570 -0.002 0.000 0.332 203 c C -0.935 173.139 174.090 -0.028 0.000 1.248 203 c CA -0.650 55.730 56.329 0.086 0.000 1.727 203 c CB -0.780 41.645 42.510 -0.141 0.000 2.348 203 c HN 0.861 nan 8.230 nan 0.000 0.519 204 W N 4.332 125.605 121.300 -0.046 0.000 2.496 204 W HA 0.613 5.272 4.660 -0.002 0.000 0.327 204 W C -0.003 176.566 176.519 0.082 0.000 1.086 204 W CA -0.541 56.828 57.345 0.039 0.000 1.222 204 W CB 1.178 30.573 29.460 -0.110 0.000 1.304 204 W HN 0.871 nan 8.180 nan 0.000 0.547 205 A N 4.326 127.398 122.820 0.419 0.000 2.332 205 A HA 0.855 5.174 4.320 -0.002 0.000 0.300 205 A C -1.334 176.589 177.584 0.564 0.000 1.153 205 A CA -0.609 51.620 52.037 0.321 0.000 0.764 205 A CB 0.437 19.463 19.000 0.043 0.000 1.174 205 A HN 0.692 nan 8.150 nan 0.000 0.467 206 L N 1.345 122.857 121.223 0.483 0.000 2.354 206 L HA 0.734 5.072 4.340 -0.002 0.000 0.264 206 L C 1.172 178.230 176.870 0.314 0.000 1.008 206 L CA -0.399 54.681 54.840 0.401 0.000 0.819 206 L CB 2.039 44.272 42.059 0.291 0.000 1.339 206 L HN 1.190 nan 8.230 nan 0.000 0.420 207 G N 1.677 110.568 108.800 0.151 0.000 2.225 207 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.267 207 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.267 207 G C -0.253 174.737 174.900 0.150 0.000 1.024 207 G CA 0.654 45.805 45.100 0.086 0.000 0.784 207 G HN 0.571 nan 8.290 nan 0.000 0.507 208 F N -1.572 118.448 119.950 0.117 0.000 2.403 208 F HA 0.866 5.392 4.527 -0.002 0.000 0.326 208 F C -0.170 175.818 175.800 0.313 0.000 1.081 208 F CA -2.446 55.589 58.000 0.058 0.000 1.041 208 F CB 1.193 40.014 39.000 -0.298 0.000 1.234 208 F HN 0.192 nan 8.300 nan 0.000 0.503 209 Y N 2.527 123.067 120.300 0.400 0.000 2.424 209 Y HA 0.423 4.972 4.550 -0.002 0.000 0.323 209 Y C -2.924 173.267 175.900 0.486 0.000 1.174 209 Y CA -2.321 56.035 58.100 0.426 0.000 1.060 209 Y CB 2.131 40.767 38.460 0.293 0.000 1.314 209 Y HN 0.534 nan 8.280 nan 0.000 0.439 210 P HA 0.153 nan 4.420 nan 0.000 0.282 210 P C 0.024 177.286 177.300 -0.063 0.000 1.286 210 P CA 0.611 63.310 63.100 -0.668 0.000 0.777 210 P CB 0.863 32.204 31.700 -0.599 0.000 1.184 211 A N -0.570 121.959 122.820 -0.484 0.000 1.972 211 A HA -0.110 4.209 4.320 -0.002 0.000 0.219 211 A C 0.832 178.432 177.584 0.027 0.000 1.169 211 A CA 1.144 52.824 52.037 -0.596 0.000 0.635 211 A CB -1.241 16.966 19.000 -1.322 0.000 0.810 211 A HN 0.497 nan 8.150 nan 0.000 0.446 212 D N -0.143 120.243 120.400 -0.023 0.000 2.520 212 D HA 0.309 4.948 4.640 -0.002 0.000 0.243 212 D C -0.392 175.985 176.300 0.128 0.000 1.160 212 D CA 1.061 55.067 54.000 0.011 0.000 0.877 212 D CB 0.700 41.459 40.800 -0.068 0.000 1.150 212 D HN 0.431 nan 8.370 nan 0.000 0.494 213 I N 0.584 121.187 120.570 0.056 0.000 2.947 213 I HA 0.157 4.326 4.170 -0.002 0.000 0.301 213 I C -1.381 174.730 176.117 -0.009 0.000 1.453 213 I CA -0.339 60.962 61.300 0.002 0.000 0.984 213 I CB 2.389 40.168 38.000 -0.370 0.000 1.333 213 I HN 0.127 nan 8.210 nan 0.000 0.475 214 T N 6.006 120.579 114.554 0.032 0.000 2.881 214 T HA 0.612 4.961 4.350 -0.002 0.000 0.290 214 T C -1.037 173.733 174.700 0.117 0.000 1.000 214 T CA -0.454 61.701 62.100 0.092 0.000 0.978 214 T CB 1.508 70.464 68.868 0.147 0.000 0.997 214 T HN 0.299 nan 8.240 nan 0.000 0.443 215 L N 3.369 124.634 121.223 0.070 0.000 2.385 215 L HA 0.793 5.132 4.340 -0.002 0.000 0.273 215 L C 0.192 177.103 176.870 0.068 0.000 0.990 215 L CA -0.827 54.023 54.840 0.017 0.000 0.821 215 L CB 2.217 44.258 42.059 -0.030 0.000 1.279 215 L HN 0.823 nan 8.230 nan 0.000 0.412 216 T N -2.246 112.335 114.554 0.044 0.000 2.896 216 T HA 0.595 4.944 4.350 -0.002 0.000 0.297 216 T C -1.465 173.251 174.700 0.027 0.000 1.108 216 T CA -0.711 61.467 62.100 0.130 0.000 1.004 216 T CB 1.648 70.667 68.868 0.252 0.000 1.159 216 T HN 0.417 nan 8.240 nan 0.000 0.499 217 W N 0.710 122.117 121.300 0.178 0.000 2.666 217 W HA 0.633 5.292 4.660 -0.002 0.000 0.334 217 W C -0.097 176.564 176.519 0.237 0.000 1.051 217 W CA -0.542 56.918 57.345 0.192 0.000 1.224 217 W CB 2.190 31.743 29.460 0.155 0.000 1.405 217 W HN 0.692 nan 8.180 nan 0.000 0.513 218 Q N 2.507 122.640 119.800 0.555 0.000 2.375 218 Q HA 0.502 4.841 4.340 -0.002 0.000 0.271 218 Q C -1.538 174.655 176.000 0.321 0.000 1.074 218 Q CA -1.400 54.636 55.803 0.389 0.000 0.808 218 Q CB 2.878 31.826 28.738 0.350 0.000 1.327 218 Q HN 0.320 nan 8.270 nan 0.000 0.441 219 L N 3.653 124.961 121.223 0.142 0.000 2.295 219 L HA 0.389 4.727 4.340 -0.002 0.000 0.281 219 L C -0.937 175.912 176.870 -0.035 0.000 1.018 219 L CA -0.036 54.728 54.840 -0.126 0.000 0.841 219 L CB 0.440 42.393 42.059 -0.176 0.000 1.218 219 L HN 0.592 nan 8.230 nan 0.000 0.424 220 N N 4.587 123.277 118.700 -0.017 0.000 2.667 220 N HA -0.216 4.522 4.740 -0.002 0.000 0.263 220 N C 1.048 176.584 175.510 0.044 0.000 1.038 220 N CA 1.214 54.278 53.050 0.023 0.000 0.749 220 N CB -1.113 37.390 38.487 0.025 0.000 0.892 220 N HN 1.204 nan 8.380 nan 0.000 0.546 221 G N -0.687 108.159 108.800 0.076 0.000 2.189 221 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.267 221 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.267 221 G C -0.126 174.807 174.900 0.056 0.000 0.975 221 G CA 0.880 46.018 45.100 0.065 0.000 0.644 221 G HN 0.739 nan 8.290 nan 0.000 0.537 222 E N 0.726 120.968 120.200 0.069 0.000 2.171 222 E HA 0.455 4.803 4.350 -0.002 0.000 0.271 222 E C 0.051 176.716 176.600 0.108 0.000 0.916 222 E CA -0.724 55.716 56.400 0.067 0.000 0.774 222 E CB 0.710 30.441 29.700 0.052 0.000 1.128 222 E HN 0.422 nan 8.360 nan 0.000 0.403 223 E N 3.885 124.146 120.200 0.102 0.000 2.384 223 E HA 0.064 4.412 4.350 -0.002 0.000 0.266 223 E C -0.160 176.529 176.600 0.149 0.000 1.012 223 E CA 0.109 56.593 56.400 0.140 0.000 0.901 223 E CB 0.891 30.655 29.700 0.106 0.000 0.967 223 E HN 0.517 nan 8.360 nan 0.000 0.435 224 L N 4.688 126.035 121.223 0.207 0.000 2.956 224 L HA 0.238 4.577 4.340 -0.002 0.000 0.232 224 L C 0.955 177.923 176.870 0.163 0.000 1.291 224 L CA -0.154 54.799 54.840 0.188 0.000 1.122 224 L CB -0.108 42.099 42.059 0.247 0.000 1.461 224 L HN 0.560 nan 8.230 nan 0.000 0.470 225 I N -0.282 120.363 120.570 0.125 0.000 3.334 225 I HA -0.168 4.001 4.170 -0.002 0.000 0.282 225 I C 2.117 178.277 176.117 0.072 0.000 1.313 225 I CA 0.624 61.984 61.300 0.100 0.000 1.396 225 I CB -0.050 37.995 38.000 0.073 0.000 1.054 225 I HN 0.651 nan 8.210 nan 0.000 0.495 226 Q N 1.528 121.369 119.800 0.067 0.000 1.838 226 Q HA -0.118 4.221 4.340 -0.002 0.000 0.242 226 Q C 0.470 176.491 176.000 0.035 0.000 0.966 226 Q CA 1.088 56.917 55.803 0.044 0.000 0.870 226 Q CB 0.280 29.042 28.738 0.040 0.000 0.911 226 Q HN 0.266 nan 8.270 nan 0.000 0.434 227 D N 1.081 121.497 120.400 0.027 0.000 2.856 227 D HA 0.108 4.746 4.640 -0.002 0.000 0.242 227 D C -0.538 175.762 176.300 0.001 0.000 1.226 227 D CA 0.315 54.319 54.000 0.006 0.000 0.855 227 D CB -0.248 40.544 40.800 -0.013 0.000 1.065 227 D HN 0.275 nan 8.370 nan 0.000 0.462 228 M N 0.887 120.508 119.600 0.035 0.000 2.088 228 M HA 0.181 4.660 4.480 -0.002 0.000 0.346 228 M C -0.319 176.018 176.300 0.063 0.000 1.111 228 M CA -0.400 54.936 55.300 0.060 0.000 1.017 228 M CB 1.195 33.883 32.600 0.145 0.000 1.568 228 M HN -0.166 nan 8.290 nan 0.000 0.445 229 E N 5.766 126.010 120.200 0.074 0.000 2.319 229 E HA 0.683 5.032 4.350 -0.002 0.000 0.268 229 E C -0.993 175.650 176.600 0.072 0.000 1.050 229 E CA -0.599 55.849 56.400 0.079 0.000 0.878 229 E CB 1.713 31.494 29.700 0.135 0.000 1.066 229 E HN 0.743 nan 8.360 nan 0.000 0.406 230 L N -1.810 119.316 121.223 -0.161 0.000 2.775 230 L HA 0.645 4.983 4.340 -0.002 0.000 0.263 230 L C -0.815 175.642 176.870 -0.688 0.000 1.017 230 L CA -1.229 53.325 54.840 -0.477 0.000 0.891 230 L CB 1.156 43.092 42.059 -0.205 0.000 1.482 230 L HN 0.358 nan 8.230 nan 0.000 0.410 231 V N -2.036 117.278 119.914 -0.999 0.000 2.850 231 V HA 0.619 4.738 4.120 -0.002 0.000 0.315 231 V C 0.022 175.901 176.094 -0.360 0.000 1.064 231 V CA -0.652 61.234 62.300 -0.690 0.000 0.979 231 V CB 1.593 32.901 31.823 -0.859 0.000 1.039 231 V HN 0.799 nan 8.190 nan 0.000 0.452 232 E N 1.428 121.507 120.200 -0.202 0.000 2.392 232 E HA 0.200 4.548 4.350 -0.002 0.000 0.264 232 E C 0.307 176.883 176.600 -0.040 0.000 1.024 232 E CA 0.113 56.458 56.400 -0.092 0.000 0.903 232 E CB 0.736 30.408 29.700 -0.047 0.000 0.963 232 E HN 0.858 nan 8.360 nan 0.000 0.432 233 T N 3.798 118.368 114.554 0.026 0.000 2.946 233 T HA 0.122 4.470 4.350 -0.002 0.000 0.311 233 T C 0.668 175.468 174.700 0.167 0.000 1.063 233 T CA 0.269 62.449 62.100 0.133 0.000 1.139 233 T CB 0.219 69.178 68.868 0.151 0.000 0.994 233 T HN 0.379 nan 8.240 nan 0.000 0.547 234 R N 2.667 123.306 120.500 0.233 0.000 2.771 234 R HA 0.564 4.903 4.340 -0.002 0.000 0.274 234 R C -3.337 173.080 176.300 0.195 0.000 0.987 234 R CA -2.443 53.785 56.100 0.214 0.000 0.908 234 R CB 1.494 31.872 30.300 0.129 0.000 1.213 234 R HN 0.285 nan 8.270 nan 0.000 0.468 235 P HA 0.107 nan 4.420 nan 0.000 0.281 235 P C 0.016 177.202 177.300 -0.191 0.000 1.252 235 P CA -0.152 62.768 63.100 -0.300 0.000 0.778 235 P CB 1.730 33.275 31.700 -0.258 0.000 0.895 236 A N 3.402 126.069 122.820 -0.255 0.000 2.014 236 A HA 0.240 4.558 4.320 -0.002 0.000 0.218 236 A C 1.669 179.182 177.584 -0.118 0.000 1.163 236 A CA 1.491 53.451 52.037 -0.129 0.000 0.652 236 A CB -1.265 17.661 19.000 -0.123 0.000 0.808 236 A HN 0.701 nan 8.150 nan 0.000 0.449 237 G N -0.375 108.321 108.800 -0.173 0.000 2.184 237 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.206 237 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.206 237 G C 0.198 175.027 174.900 -0.118 0.000 0.995 237 G CA 0.801 45.826 45.100 -0.125 0.000 0.651 237 G HN 0.827 nan 8.290 nan 0.000 0.511 238 D N -0.764 119.551 120.400 -0.141 0.000 2.479 238 D HA 0.461 5.099 4.640 -0.002 0.000 0.218 238 D C 1.648 177.863 176.300 -0.142 0.000 1.177 238 D CA 0.627 54.558 54.000 -0.115 0.000 0.830 238 D CB -0.129 40.618 40.800 -0.087 0.000 1.014 238 D HN 1.507 nan 8.370 nan 0.000 0.503 239 G N 0.062 108.739 108.800 -0.204 0.000 2.238 239 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 239 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 239 G C 0.493 175.242 174.900 -0.253 0.000 0.996 239 G CA 0.200 45.169 45.100 -0.218 0.000 0.632 239 G HN 0.787 nan 8.290 nan 0.000 0.503 240 T N -1.008 113.385 114.554 -0.269 0.000 2.936 240 T HA 0.800 5.148 4.350 -0.002 0.000 0.282 240 T C -0.075 174.303 174.700 -0.536 0.000 1.003 240 T CA -0.741 61.235 62.100 -0.206 0.000 1.005 240 T CB 2.167 70.984 68.868 -0.086 0.000 1.097 240 T HN 0.301 nan 8.240 nan 0.000 0.532 241 F N -0.093 119.587 119.950 -0.451 0.000 2.572 241 F HA 0.646 5.171 4.527 -0.002 0.000 0.342 241 F C 0.619 175.934 175.800 -0.808 0.000 1.064 241 F CA -0.936 56.666 58.000 -0.664 0.000 1.008 241 F CB 1.973 40.486 39.000 -0.812 0.000 1.303 241 F HN 0.566 nan 8.300 nan 0.000 0.492 242 Q N 0.713 120.428 119.800 -0.142 0.000 2.416 242 Q HA 0.614 4.952 4.340 -0.002 0.000 0.281 242 Q C -1.459 174.806 176.000 0.442 0.000 1.067 242 Q CA -1.271 54.677 55.803 0.241 0.000 0.809 242 Q CB 3.750 32.648 28.738 0.266 0.000 1.418 242 Q HN 0.520 nan 8.270 nan 0.000 0.411 243 K N 1.292 122.017 120.400 0.541 0.000 2.610 243 K HA 0.489 4.808 4.320 -0.002 0.000 0.278 243 K C -2.065 174.701 176.600 0.276 0.000 0.964 243 K CA -0.608 55.862 56.287 0.305 0.000 0.859 243 K CB 1.869 34.542 32.500 0.288 0.000 1.434 243 K HN 0.757 nan 8.250 nan 0.000 0.410 244 W N 0.845 122.125 121.300 -0.033 0.000 3.167 244 W HA 0.808 5.467 4.660 -0.003 0.000 0.324 244 W C -2.020 174.408 176.519 -0.153 0.000 1.230 244 W CA -1.018 56.186 57.345 -0.235 0.000 1.184 244 W CB 1.299 30.295 29.460 -0.773 0.000 1.414 244 W HN 0.697 nan 8.180 nan 0.000 0.551 245 A N 2.171 125.225 122.820 0.391 0.000 2.422 245 A HA 0.781 5.099 4.320 -0.002 0.000 0.302 245 A C -0.784 177.176 177.584 0.627 0.000 1.041 245 A CA -0.444 51.849 52.037 0.427 0.000 0.708 245 A CB 1.704 20.877 19.000 0.288 0.000 1.257 245 A HN 0.992 nan 8.150 nan 0.000 0.414 246 S N 0.232 116.214 115.700 0.470 0.000 2.595 246 S HA 0.879 5.348 4.470 -0.002 0.000 0.281 246 S C -0.561 173.926 174.600 -0.188 0.000 1.117 246 S CA -0.150 58.118 58.200 0.114 0.000 0.873 246 S CB 1.354 64.539 63.200 -0.026 0.000 1.108 246 S HN 2.091 nan 8.310 nan 0.000 0.477 247 V N -1.203 118.357 119.914 -0.589 0.000 3.007 247 V HA 0.844 4.963 4.120 -0.002 0.000 0.311 247 V C -0.796 174.970 176.094 -0.547 0.000 1.120 247 V CA -0.936 61.024 62.300 -0.566 0.000 0.980 247 V CB 1.376 32.720 31.823 -0.799 0.000 1.033 247 V HN 0.819 nan 8.190 nan 0.000 0.429 248 V N 3.913 123.594 119.914 -0.389 0.000 2.407 248 V HA 0.711 4.829 4.120 -0.002 0.000 0.278 248 V C 0.268 176.121 176.094 -0.402 0.000 1.037 248 V CA 0.109 62.198 62.300 -0.353 0.000 0.900 248 V CB 1.278 32.969 31.823 -0.220 0.000 0.983 248 V HN 1.164 nan 8.190 nan 0.000 0.459 249 V N 3.689 123.328 119.914 -0.458 0.000 3.102 249 V HA 0.779 4.898 4.120 -0.002 0.000 0.312 249 V C -2.931 173.018 176.094 -0.242 0.000 1.135 249 V CA -3.010 59.027 62.300 -0.439 0.000 1.022 249 V CB 2.218 33.537 31.823 -0.840 0.000 1.056 249 V HN 0.626 nan 8.190 nan 0.000 0.436 250 P HA 0.264 nan 4.420 nan 0.000 0.271 250 P C -0.492 176.771 177.300 -0.062 0.000 1.216 250 P CA -0.215 62.837 63.100 -0.080 0.000 0.776 250 P CB 0.416 32.085 31.700 -0.051 0.000 0.881 251 L N 3.076 124.272 121.223 -0.046 0.000 2.540 251 L HA 0.281 4.619 4.340 -0.002 0.000 0.276 251 L C 1.385 178.275 176.870 0.034 0.000 1.212 251 L CA 1.852 56.690 54.840 -0.003 0.000 0.893 251 L CB -1.072 40.988 42.059 0.002 0.000 1.138 251 L HN 0.777 nan 8.230 nan 0.000 0.491 252 G N 3.127 111.980 108.800 0.088 0.000 2.176 252 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.253 252 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.253 252 G C 0.815 175.809 174.900 0.157 0.000 0.979 252 G CA 0.364 45.535 45.100 0.119 0.000 0.641 252 G HN 0.566 nan 8.290 nan 0.000 0.530 253 K N 0.161 120.640 120.400 0.133 0.000 2.414 253 K HA 0.298 4.617 4.320 -0.002 0.000 0.204 253 K C 1.524 178.376 176.600 0.420 0.000 1.026 253 K CA 0.344 56.727 56.287 0.160 0.000 1.108 253 K CB 0.610 33.066 32.500 -0.073 0.000 0.855 253 K HN 0.437 nan 8.250 nan 0.000 0.517 254 E N 0.865 121.278 120.200 0.355 0.000 2.160 254 E HA -0.159 4.190 4.350 -0.002 0.000 0.195 254 E C 1.346 178.264 176.600 0.530 0.000 0.991 254 E CA 1.062 57.701 56.400 0.398 0.000 0.810 254 E CB 0.115 30.059 29.700 0.407 0.000 0.742 254 E HN 0.111 nan 8.360 nan 0.000 0.466 255 Q N -0.708 119.382 119.800 0.484 0.000 2.482 255 Q HA -0.039 4.300 4.340 -0.002 0.000 0.209 255 Q C 0.636 176.795 176.000 0.264 0.000 0.961 255 Q CA 0.656 56.658 55.803 0.332 0.000 0.945 255 Q CB 0.109 28.955 28.738 0.179 0.000 1.012 255 Q HN 0.503 nan 8.270 nan 0.000 0.515 256 Y N -1.507 118.912 120.300 0.198 0.000 2.466 256 Y HA 0.080 4.629 4.550 -0.002 0.000 0.272 256 Y C -0.032 175.797 175.900 -0.118 0.000 1.169 256 Y CA -0.268 57.830 58.100 -0.005 0.000 1.285 256 Y CB 0.361 38.736 38.460 -0.143 0.000 1.078 256 Y HN -0.027 nan 8.280 nan 0.000 0.523 257 Y N -0.296 120.204 120.300 0.333 0.000 2.409 257 Y HA 0.528 5.077 4.550 -0.002 0.000 0.339 257 Y C 0.437 176.590 175.900 0.422 0.000 1.033 257 Y CA -1.554 56.771 58.100 0.374 0.000 1.094 257 Y CB 1.674 40.331 38.460 0.328 0.000 1.210 257 Y HN -0.185 nan 8.280 nan 0.000 0.456 258 T N -1.094 113.762 114.554 0.505 0.000 2.900 258 T HA 0.514 4.862 4.350 -0.002 0.000 0.295 258 T C -1.060 173.466 174.700 -0.289 0.000 1.044 258 T CA -0.834 61.335 62.100 0.114 0.000 0.995 258 T CB 1.200 70.052 68.868 -0.026 0.000 1.072 258 T HN 0.835 nan 8.240 nan 0.000 0.473 259 c N 3.751 121.879 118.600 -0.786 0.000 2.358 259 c HA 0.690 5.259 4.570 -0.002 0.000 0.342 259 c C -0.624 172.899 174.090 -0.944 0.000 1.234 259 c CA -0.321 55.325 56.329 -1.138 0.000 1.969 259 c CB -0.397 41.317 42.510 -1.325 0.000 2.346 259 c HN 1.011 nan 8.230 nan 0.000 0.525 260 H N 4.095 122.909 119.070 -0.427 0.000 2.589 260 H HA 0.444 4.999 4.556 -0.002 0.000 0.335 260 H C -0.895 174.129 175.328 -0.506 0.000 1.019 260 H CA -0.240 55.545 56.048 -0.439 0.000 1.213 260 H CB 1.790 31.310 29.762 -0.404 0.000 1.472 260 H HN 0.524 nan 8.280 nan 0.000 0.508 261 V N 5.165 124.830 119.914 -0.415 0.000 2.328 261 V HA 0.158 4.277 4.120 -0.002 0.000 0.278 261 V C -0.746 175.140 176.094 -0.346 0.000 1.021 261 V CA -0.724 61.389 62.300 -0.311 0.000 0.838 261 V CB 0.275 31.976 31.823 -0.204 0.000 0.999 261 V HN 0.568 nan 8.190 nan 0.000 0.447 262 Y N 4.049 124.333 120.300 -0.026 0.000 2.417 262 Y HA 0.609 5.157 4.550 -0.002 0.000 0.336 262 Y C 0.116 176.021 175.900 0.008 0.000 0.961 262 Y CA -0.426 57.668 58.100 -0.009 0.000 1.215 262 Y CB 0.827 39.274 38.460 -0.022 0.000 1.120 262 Y HN 0.737 nan 8.280 nan 0.000 0.499 263 H N 1.946 121.031 119.070 0.025 0.000 2.637 263 H HA 0.197 4.752 4.556 -0.002 0.000 0.363 263 H C 0.684 176.020 175.328 0.015 0.000 1.131 263 H CA -1.061 54.970 56.048 -0.028 0.000 1.183 263 H CB 1.685 31.398 29.762 -0.082 0.000 1.637 263 H HN 0.695 nan 8.280 nan 0.000 0.531 264 Q N 2.292 121.773 119.800 -0.532 0.000 2.508 264 Q HA -0.013 4.325 4.340 -0.002 0.000 0.214 264 Q C 0.595 176.462 176.000 -0.221 0.000 0.979 264 Q CA 1.356 56.962 55.803 -0.327 0.000 0.911 264 Q CB 0.139 28.682 28.738 -0.326 0.000 0.969 264 Q HN 0.705 nan 8.270 nan 0.000 0.504 265 G N 0.751 109.438 108.800 -0.188 0.000 3.126 265 G HA2 0.265 4.224 3.960 -0.002 0.000 0.224 265 G HA3 0.265 4.224 3.960 -0.002 0.000 0.224 265 G C 0.027 175.014 174.900 0.146 0.000 1.142 265 G CA -0.465 44.697 45.100 0.104 0.000 0.759 265 G HN 0.162 nan 8.290 nan 0.000 0.550 266 L N 1.953 123.245 121.223 0.117 0.000 2.257 266 L HA 0.282 4.621 4.340 -0.002 0.000 0.290 266 L C -0.740 176.165 176.870 0.059 0.000 1.044 266 L CA -1.817 53.080 54.840 0.094 0.000 0.810 266 L CB 2.058 44.172 42.059 0.091 0.000 1.193 266 L HN -0.031 nan 8.230 nan 0.000 0.425 267 P HA -0.178 nan 4.420 nan 0.000 0.216 267 P C 0.125 177.447 177.300 0.036 0.000 1.150 267 P CA 1.270 64.392 63.100 0.038 0.000 0.843 267 P CB 0.542 32.262 31.700 0.034 0.000 0.787 268 E N -0.136 120.086 120.200 0.037 0.000 2.321 268 E HA 0.305 4.654 4.350 -0.002 0.000 0.278 268 E C -2.740 173.875 176.600 0.025 0.000 0.902 268 E CA -2.680 53.742 56.400 0.037 0.000 0.758 268 E CB 2.245 31.962 29.700 0.027 0.000 1.213 268 E HN -0.130 nan 8.360 nan 0.000 0.426 269 P HA -0.013 nan 4.420 nan 0.000 0.262 269 P C -0.212 177.026 177.300 -0.104 0.000 1.182 269 P CA 0.308 63.362 63.100 -0.075 0.000 0.761 269 P CB 0.457 32.082 31.700 -0.124 0.000 0.795 270 L N 3.105 124.247 121.223 -0.136 0.000 2.456 270 L HA 0.193 4.532 4.340 -0.002 0.000 0.272 270 L C 1.023 177.801 176.870 -0.153 0.000 1.189 270 L CA 0.564 55.337 54.840 -0.113 0.000 0.846 270 L CB 0.020 42.016 42.059 -0.105 0.000 1.111 270 L HN 0.384 nan 8.230 nan 0.000 0.475 271 T N 4.427 118.907 114.554 -0.124 0.000 2.848 271 T HA 0.730 5.079 4.350 -0.002 0.000 0.285 271 T C -0.746 173.846 174.700 -0.180 0.000 0.995 271 T CA -0.487 61.485 62.100 -0.215 0.000 0.970 271 T CB 1.645 70.477 68.868 -0.060 0.000 0.976 271 T HN 0.346 nan 8.240 nan 0.000 0.441 272 L N 0.693 121.768 121.223 -0.248 0.000 2.600 272 L HA 0.846 5.185 4.340 -0.002 0.000 0.257 272 L C -0.772 176.048 176.870 -0.083 0.000 1.048 272 L CA -1.218 53.550 54.840 -0.121 0.000 0.869 272 L CB 1.429 43.445 42.059 -0.072 0.000 1.482 272 L HN 0.518 nan 8.230 nan 0.000 0.408 273 R N -0.606 119.921 120.500 0.046 0.000 2.831 273 R HA 0.399 4.738 4.340 -0.002 0.000 0.266 273 R C -1.641 174.831 176.300 0.286 0.000 1.051 273 R CA -0.754 55.462 56.100 0.194 0.000 0.943 273 R CB 1.914 32.321 30.300 0.178 0.000 1.228 273 R HN 0.878 nan 8.270 nan 0.000 0.467 274 W N 2.575 124.004 121.300 0.215 0.000 2.308 274 W HA 0.068 4.726 4.660 -0.003 0.000 0.324 274 W C -1.115 175.479 176.519 0.125 0.000 1.387 274 W CA 0.387 57.847 57.345 0.191 0.000 1.250 274 W CB 0.668 30.262 29.460 0.223 0.000 1.257 274 W HN 0.486 nan 8.180 nan 0.000 0.554 275 E N 8.273 128.021 120.200 -0.753 0.000 2.141 275 E HA 0.182 4.531 4.350 -0.002 0.000 0.259 275 E C -2.123 173.601 176.600 -1.461 0.000 0.883 275 E CA -1.986 53.909 56.400 -0.841 0.000 0.744 275 E CB 1.535 31.009 29.700 -0.377 0.000 1.150 275 E HN 0.205 nan 8.360 nan 0.000 0.420 276 P HA 0.078 nan 4.420 nan 0.000 0.270 276 P C -2.252 174.796 177.300 -0.420 0.000 1.242 276 P CA -1.058 61.537 63.100 -0.841 0.000 0.768 276 P CB -0.162 31.345 31.700 -0.321 0.000 0.820 277 P HA -0.035 nan 4.420 nan 0.000 0.265 277 P C -1.411 175.825 177.300 -0.107 0.000 1.167 277 P CA -0.343 62.672 63.100 -0.142 0.000 0.760 277 P CB -0.720 30.952 31.700 -0.047 0.000 0.783 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 278 P CB 0.000 31.666 31.700 -0.057 0.000 0.726