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 1i6m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTIFSGIQP SGVITIGNYI GALRQFVELQ HEYNCYFCIV DQHAITVWQD DATA SEQUENCE PHELRQNIRR LAALYLAVGI DPTQATLFIQ SEVPAHAQAA WMLQCIVYIG DATA SEQUENCE ELERMTQFKE KSAGKEAVSA GLLTYPPLMA ADILLYNTDI VPVGEDQKQH DATA SEQUENCE IELTRDLAER FNKRYGELFT IPEARIPKVG ARIMSLVDPT KKMSKSDPNP DATA SEQUENCE KAYITLLDDA KTIEKKIKSA VTDSEGTIRY DKEAKPGISN LLNIYSTLSG DATA SEQUENCE QSIEELERQY EGKGYGVFKA DLAQVVIETL RPIQERYHHW MESEELDRVL DATA SEQUENCE DEGAEKANRV ASEMVRKMEQ AMGLGR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.034 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.545 32.600 -0.092 0.000 1.302 2 K N 0.642 121.078 120.400 0.061 0.000 2.120 2 K HA 0.607 4.927 4.320 -0.000 0.000 0.245 2 K C -0.575 176.216 176.600 0.317 0.000 1.024 2 K CA -0.179 56.239 56.287 0.218 0.000 0.906 2 K CB 1.091 33.798 32.500 0.344 0.000 1.051 2 K HN 0.575 nan 8.250 nan 0.000 0.491 3 T N 1.347 116.057 114.554 0.260 0.000 2.855 3 T HA 0.502 4.852 4.350 -0.000 0.000 0.281 3 T C -0.345 174.440 174.700 0.143 0.000 1.007 3 T CA -0.580 61.652 62.100 0.220 0.000 1.009 3 T CB 0.782 69.787 68.868 0.228 0.000 0.983 3 T HN 0.310 nan 8.240 nan 0.000 0.455 4 I N 2.467 123.070 120.570 0.054 0.000 2.569 4 I HA 0.611 4.781 4.170 -0.000 0.000 0.296 4 I C -1.264 174.837 176.117 -0.026 0.000 1.028 4 I CA -0.936 60.327 61.300 -0.062 0.000 1.082 4 I CB 1.874 39.727 38.000 -0.246 0.000 1.264 4 I HN 0.572 nan 8.210 nan 0.000 0.429 5 F N 5.037 124.925 119.950 -0.103 0.000 2.565 5 F HA 0.714 5.240 4.527 -0.000 0.000 0.313 5 F C -0.475 175.293 175.800 -0.053 0.000 1.091 5 F CA -0.124 57.812 58.000 -0.107 0.000 0.915 5 F CB 1.916 40.897 39.000 -0.031 0.000 1.208 5 F HN 0.362 nan 8.300 nan 0.000 0.453 6 S N 2.371 117.782 115.700 -0.482 0.000 2.552 6 S HA 0.793 5.263 4.470 -0.000 0.000 0.272 6 S C -1.062 173.431 174.600 -0.178 0.000 1.150 6 S CA -0.188 57.985 58.200 -0.046 0.000 0.849 6 S CB 1.544 64.751 63.200 0.011 0.000 1.113 6 S HN 1.211 nan 8.310 nan 0.000 0.458 7 G N 1.504 110.405 108.800 0.169 0.000 2.619 7 G HA2 0.786 4.746 3.960 -0.000 0.000 0.296 7 G HA3 0.786 4.746 3.960 -0.000 0.000 0.296 7 G C -1.763 173.272 174.900 0.225 0.000 1.334 7 G CA -0.551 44.647 45.100 0.163 0.000 0.934 7 G HN 0.727 nan 8.290 nan 0.000 0.476 8 I N 0.340 121.030 120.570 0.200 0.000 2.619 8 I HA 0.262 4.432 4.170 -0.000 0.000 0.292 8 I C -0.252 175.916 176.117 0.085 0.000 1.100 8 I CA -0.710 60.661 61.300 0.119 0.000 1.043 8 I CB 2.602 40.617 38.000 0.026 0.000 1.239 8 I HN 0.350 nan 8.210 nan 0.000 0.420 9 Q N 6.322 126.161 119.800 0.064 0.000 2.327 9 Q HA 0.273 4.613 4.340 -0.000 0.000 0.254 9 Q C -2.290 173.720 176.000 0.017 0.000 0.952 9 Q CA -1.583 54.257 55.803 0.061 0.000 0.884 9 Q CB 0.869 29.656 28.738 0.082 0.000 1.224 9 Q HN 0.250 nan 8.270 nan 0.000 0.422 10 P HA 0.027 nan 4.420 nan 0.000 0.282 10 P C -1.071 176.213 177.300 -0.026 0.000 1.274 10 P CA 0.062 63.154 63.100 -0.015 0.000 0.770 10 P CB 1.007 32.696 31.700 -0.017 0.000 0.867 11 S N 1.060 116.735 115.700 -0.042 0.000 2.638 11 S HA 0.565 5.035 4.470 -0.000 0.000 0.274 11 S C 1.248 175.812 174.600 -0.061 0.000 1.157 11 S CA -0.343 57.827 58.200 -0.050 0.000 0.826 11 S CB 1.021 64.190 63.200 -0.051 0.000 1.139 11 S HN 0.333 nan 8.310 nan 0.000 0.474 12 G N -0.205 108.561 108.800 -0.056 0.000 2.470 12 G HA2 0.229 4.189 3.960 -0.000 0.000 0.220 12 G HA3 0.229 4.189 3.960 -0.000 0.000 0.220 12 G C 0.050 174.895 174.900 -0.091 0.000 1.121 12 G CA 0.899 45.969 45.100 -0.050 0.000 0.766 12 G HN 0.841 nan 8.290 nan 0.000 0.553 13 V N 1.867 121.694 119.914 -0.146 0.000 2.525 13 V HA 0.397 4.517 4.120 -0.000 0.000 0.299 13 V C -0.963 174.994 176.094 -0.227 0.000 1.034 13 V CA -0.906 61.252 62.300 -0.237 0.000 0.863 13 V CB 1.993 33.552 31.823 -0.440 0.000 0.999 13 V HN -0.002 nan 8.190 nan 0.000 0.423 14 I N 4.514 124.962 120.570 -0.203 0.000 2.389 14 I HA 0.439 4.609 4.170 -0.000 0.000 0.288 14 I C 0.675 176.686 176.117 -0.177 0.000 0.999 14 I CA -0.062 61.128 61.300 -0.183 0.000 1.129 14 I CB 1.949 39.842 38.000 -0.177 0.000 1.288 14 I HN 0.769 nan 8.210 nan 0.000 0.444 15 T N 2.636 117.098 114.554 -0.154 0.000 2.897 15 T HA 0.435 4.785 4.350 -0.000 0.000 0.278 15 T C 1.358 176.025 174.700 -0.054 0.000 0.981 15 T CA -0.628 61.413 62.100 -0.098 0.000 0.973 15 T CB 1.347 70.171 68.868 -0.074 0.000 1.092 15 T HN 0.413 nan 8.240 nan 0.000 0.543 16 I N -0.790 119.766 120.570 -0.024 0.000 2.830 16 I HA 0.263 4.433 4.170 -0.000 0.000 0.263 16 I C 2.241 178.380 176.117 0.036 0.000 1.230 16 I CA 0.897 62.197 61.300 -0.001 0.000 1.480 16 I CB -1.409 36.574 38.000 -0.028 0.000 1.095 16 I HN 0.749 nan 8.210 nan 0.000 0.455 17 G N 1.393 110.196 108.800 0.004 0.000 2.404 17 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.215 17 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.215 17 G C 1.419 176.292 174.900 -0.045 0.000 1.174 17 G CA 1.055 46.149 45.100 -0.010 0.000 0.780 17 G HN 0.549 nan 8.290 nan 0.000 0.537 18 N N -0.625 118.036 118.700 -0.066 0.000 2.069 18 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 18 N C 1.923 177.330 175.510 -0.171 0.000 1.031 18 N CA 1.476 54.452 53.050 -0.122 0.000 0.852 18 N CB -0.337 38.068 38.487 -0.137 0.000 1.018 18 N HN 0.422 nan 8.380 nan 0.000 0.423 19 Y N 1.486 121.653 120.300 -0.222 0.000 2.070 19 Y HA -0.147 4.403 4.550 -0.000 0.000 0.280 19 Y C 1.990 177.756 175.900 -0.224 0.000 1.148 19 Y CA 1.466 59.422 58.100 -0.240 0.000 1.125 19 Y CB -0.337 38.015 38.460 -0.180 0.000 0.975 19 Y HN 0.016 nan 8.280 nan 0.000 0.492 20 I N -0.397 120.123 120.570 -0.082 0.000 2.252 20 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 20 I C 2.535 178.535 176.117 -0.196 0.000 1.102 20 I CA 1.521 62.744 61.300 -0.129 0.000 1.385 20 I CB -0.803 37.205 38.000 0.013 0.000 1.064 20 I HN 0.384 nan 8.210 nan 0.000 0.414 21 G N -0.365 108.331 108.800 -0.173 0.000 2.494 21 G HA2 0.131 4.091 3.960 -0.000 0.000 0.216 21 G HA3 0.131 4.091 3.960 -0.000 0.000 0.216 21 G C 1.361 176.121 174.900 -0.234 0.000 1.140 21 G CA 0.868 45.877 45.100 -0.153 0.000 0.801 21 G HN 0.488 nan 8.290 nan 0.000 0.536 22 A N -0.170 122.404 122.820 -0.409 0.000 1.878 22 A HA 0.462 4.782 4.320 -0.000 0.000 0.188 22 A C 2.045 178.812 177.584 -1.362 0.000 2.104 22 A CA 0.190 51.791 52.037 -0.728 0.000 1.140 22 A CB -0.445 18.214 19.000 -0.568 0.000 1.057 22 A HN 0.096 nan 8.150 nan 0.000 0.646 23 L N 0.504 120.952 121.223 -1.293 0.000 2.051 23 L HA -0.267 4.073 4.340 -0.000 0.000 0.214 23 L C 2.753 179.101 176.870 -0.869 0.000 1.076 23 L CA 2.180 56.311 54.840 -1.182 0.000 0.758 23 L CB -0.444 41.225 42.059 -0.651 0.000 0.890 23 L HN 0.585 nan 8.230 nan 0.000 0.433 24 R N -0.033 119.921 120.500 -0.910 0.000 2.081 24 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 24 R C 2.284 178.379 176.300 -0.342 0.000 1.131 24 R CA 1.564 57.264 56.100 -0.667 0.000 0.960 24 R CB -0.135 29.767 30.300 -0.663 0.000 0.856 24 R HN 0.464 nan 8.270 nan 0.000 0.436 25 Q N -0.507 119.091 119.800 -0.336 0.000 2.084 25 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 25 Q C 2.016 178.063 176.000 0.078 0.000 0.978 25 Q CA 1.410 57.155 55.803 -0.097 0.000 0.844 25 Q CB -0.139 28.573 28.738 -0.043 0.000 0.898 25 Q HN 0.323 nan 8.270 nan 0.000 0.426 26 F N 0.236 120.066 119.950 -0.200 0.000 2.095 26 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 26 F C 2.384 178.112 175.800 -0.119 0.000 1.104 26 F CA 0.545 58.370 58.000 -0.291 0.000 1.232 26 F CB -1.265 37.175 39.000 -0.932 0.000 0.987 26 F HN -0.120 nan 8.300 nan 0.000 0.475 27 V N 0.145 120.089 119.914 0.050 0.000 2.358 27 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 27 V C 2.392 178.558 176.094 0.120 0.000 1.047 27 V CA 1.983 64.322 62.300 0.064 0.000 1.035 27 V CB -0.665 31.167 31.823 0.014 0.000 0.658 27 V HN 0.361 nan 8.190 nan 0.000 0.452 28 E N 0.367 120.622 120.200 0.092 0.000 2.058 28 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 28 E C 2.035 178.752 176.600 0.195 0.000 0.997 28 E CA 1.711 58.185 56.400 0.123 0.000 0.801 28 E CB -0.141 29.604 29.700 0.075 0.000 0.746 28 E HN 0.613 nan 8.360 nan 0.000 0.450 29 L N 0.973 122.326 121.223 0.217 0.000 2.446 29 L HA -0.016 4.324 4.340 -0.000 0.000 0.219 29 L C 2.731 179.789 176.870 0.315 0.000 1.116 29 L CA 0.523 55.539 54.840 0.294 0.000 0.844 29 L CB -0.418 41.762 42.059 0.201 0.000 0.970 29 L HN 0.230 nan 8.230 nan 0.000 0.457 30 Q N 0.294 120.232 119.800 0.230 0.000 2.217 30 Q HA -0.282 4.058 4.340 -0.000 0.000 0.209 30 Q C 1.507 177.491 176.000 -0.027 0.000 0.988 30 Q CA 2.251 58.113 55.803 0.099 0.000 0.878 30 Q CB -0.551 28.215 28.738 0.046 0.000 0.909 30 Q HN 0.542 nan 8.270 nan 0.000 0.424 31 H N -0.396 118.751 119.070 0.129 0.000 2.512 31 H HA 0.084 4.640 4.556 -0.000 0.000 0.279 31 H C 1.109 176.463 175.328 0.043 0.000 0.999 31 H CA 1.045 57.136 56.048 0.072 0.000 1.283 31 H CB 0.438 30.233 29.762 0.055 0.000 1.421 31 H HN 0.294 nan 8.280 nan 0.000 0.554 32 E N -0.543 119.759 120.200 0.170 0.000 2.447 32 E HA 0.116 4.466 4.350 -0.000 0.000 0.195 32 E C -0.701 175.734 176.600 -0.276 0.000 1.028 32 E CA 0.243 56.619 56.400 -0.039 0.000 0.876 32 E CB 0.403 30.068 29.700 -0.058 0.000 0.885 32 E HN 0.403 nan 8.360 nan 0.000 0.500 33 Y N -0.738 119.570 120.300 0.015 0.000 2.634 33 Y HA 0.391 4.941 4.550 -0.000 0.000 0.340 33 Y C 0.203 176.057 175.900 -0.076 0.000 1.058 33 Y CA -1.377 56.715 58.100 -0.014 0.000 1.081 33 Y CB 1.006 39.462 38.460 -0.006 0.000 1.295 33 Y HN -0.295 nan 8.280 nan 0.000 0.487 34 N N 0.757 119.523 118.700 0.109 0.000 2.458 34 N HA 0.294 5.034 4.740 -0.000 0.000 0.270 34 N C -1.453 173.954 175.510 -0.172 0.000 1.102 34 N CA 0.186 53.203 53.050 -0.054 0.000 0.967 34 N CB 0.902 39.404 38.487 0.025 0.000 1.078 34 N HN 0.447 nan 8.380 nan 0.000 0.471 35 C N 3.125 122.137 119.300 -0.479 0.000 2.396 35 C HA 0.460 4.920 4.460 -0.000 0.000 0.321 35 C C -0.707 173.562 174.990 -1.203 0.000 1.233 35 C CA -0.782 57.759 59.018 -0.795 0.000 1.440 35 C CB -0.519 26.727 27.740 -0.822 0.000 2.110 35 C HN 0.587 nan 8.230 nan 0.000 0.473 36 Y N 1.757 121.482 120.300 -0.959 0.000 2.341 36 Y HA 0.643 5.193 4.550 -0.000 0.000 0.338 36 Y C -0.180 174.957 175.900 -1.272 0.000 0.965 36 Y CA -0.576 57.016 58.100 -0.847 0.000 1.108 36 Y CB 0.995 39.070 38.460 -0.642 0.000 1.180 36 Y HN 0.592 nan 8.280 nan 0.000 0.458 37 F N 2.622 122.209 119.950 -0.604 0.000 2.507 37 F HA 0.511 5.038 4.527 -0.000 0.000 0.328 37 F C -0.351 174.896 175.800 -0.922 0.000 1.136 37 F CA -0.857 56.616 58.000 -0.879 0.000 0.930 37 F CB 1.333 39.794 39.000 -0.898 0.000 1.166 37 F HN 0.426 nan 8.300 nan 0.000 0.436 38 C N 5.420 124.302 119.300 -0.697 0.000 2.493 38 C HA 0.689 5.149 4.460 -0.000 0.000 0.326 38 C C -0.092 174.693 174.990 -0.342 0.000 1.200 38 C CA -0.700 57.832 59.018 -0.811 0.000 1.739 38 C CB 0.687 28.048 27.740 -0.631 0.000 2.300 38 C HN 0.745 nan 8.230 nan 0.000 0.500 39 I N 5.683 126.044 120.570 -0.349 0.000 2.307 39 I HA 0.164 4.334 4.170 -0.000 0.000 0.287 39 I C 0.590 176.641 176.117 -0.110 0.000 1.054 39 I CA -0.196 61.052 61.300 -0.087 0.000 1.218 39 I CB 1.241 39.201 38.000 -0.066 0.000 1.398 39 I HN 0.612 nan 8.210 nan 0.000 0.475 40 V N 2.994 122.901 119.914 -0.012 0.000 1.935 40 V HA 0.049 4.169 4.120 -0.000 0.000 0.262 40 V C 1.160 177.275 176.094 0.035 0.000 1.726 40 V CA -0.267 62.062 62.300 0.048 0.000 1.656 40 V CB -0.770 31.173 31.823 0.200 0.000 1.532 40 V HN 0.785 nan 8.190 nan 0.000 0.509 41 D N 1.551 121.934 120.400 -0.029 0.000 2.219 41 D HA -0.239 4.401 4.640 -0.000 0.000 0.205 41 D C 1.672 177.946 176.300 -0.044 0.000 0.970 41 D CA 1.288 55.268 54.000 -0.032 0.000 0.851 41 D CB 0.003 40.774 40.800 -0.049 0.000 0.943 41 D HN 0.631 nan 8.370 nan 0.000 0.488 42 Q N -0.710 119.041 119.800 -0.082 0.000 2.167 42 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 42 Q C 1.807 177.696 176.000 -0.185 0.000 0.970 42 Q CA 1.028 56.749 55.803 -0.136 0.000 0.855 42 Q CB -0.161 28.469 28.738 -0.179 0.000 0.911 42 Q HN 0.558 nan 8.270 nan 0.000 0.438 43 H N -0.503 118.484 119.070 -0.139 0.000 2.428 43 H HA 0.025 4.581 4.556 -0.000 0.000 0.296 43 H C 1.993 177.307 175.328 -0.023 0.000 1.062 43 H CA 0.941 56.858 56.048 -0.220 0.000 1.350 43 H CB 0.143 29.701 29.762 -0.340 0.000 1.403 43 H HN 0.295 nan 8.280 nan 0.000 0.533 44 A N 1.290 124.177 122.820 0.113 0.000 1.908 44 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 44 A C 2.141 179.759 177.584 0.058 0.000 1.181 44 A CA 1.711 53.799 52.037 0.085 0.000 0.627 44 A CB -0.998 18.016 19.000 0.023 0.000 0.818 44 A HN 0.611 nan 8.150 nan 0.000 0.445 45 I N -1.198 119.383 120.570 0.018 0.000 3.456 45 I HA -0.046 4.124 4.170 -0.000 0.000 0.291 45 I C 1.671 177.830 176.117 0.070 0.000 1.307 45 I CA 1.349 62.654 61.300 0.009 0.000 1.333 45 I CB -0.950 37.037 38.000 -0.022 0.000 1.032 45 I HN 0.268 nan 8.210 nan 0.000 0.506 46 T N -0.535 114.094 114.554 0.125 0.000 3.113 46 T HA 0.105 4.455 4.350 -0.000 0.000 0.263 46 T C 0.725 175.541 174.700 0.194 0.000 1.143 46 T CA 0.484 62.698 62.100 0.191 0.000 1.090 46 T CB -0.789 68.271 68.868 0.320 0.000 0.922 46 T HN 0.419 nan 8.240 nan 0.000 0.521 47 V N -3.539 116.474 119.914 0.165 0.000 2.962 47 V HA 0.682 4.802 4.120 -0.000 0.000 0.313 47 V C -0.558 175.639 176.094 0.172 0.000 1.099 47 V CA -2.432 59.974 62.300 0.177 0.000 0.971 47 V CB 1.435 33.354 31.823 0.160 0.000 1.028 47 V HN 0.385 nan 8.190 nan 0.000 0.430 48 W N 3.240 124.577 121.300 0.061 0.000 2.314 48 W HA 0.365 5.025 4.660 -0.000 0.000 0.339 48 W C -0.049 176.499 176.519 0.048 0.000 1.293 48 W CA 0.779 58.155 57.345 0.050 0.000 1.288 48 W CB 0.488 29.974 29.460 0.043 0.000 1.186 48 W HN 0.746 nan 8.180 nan 0.000 0.566 49 Q N 4.698 123.834 119.800 -1.107 0.000 2.337 49 Q HA 0.103 4.443 4.340 -0.000 0.000 0.270 49 Q C -1.281 173.810 176.000 -1.515 0.000 1.043 49 Q CA -0.992 54.206 55.803 -1.009 0.000 0.794 49 Q CB 1.846 30.317 28.738 -0.447 0.000 1.281 49 Q HN 0.577 nan 8.270 nan 0.000 0.446 50 D N 3.030 122.707 120.400 -1.206 0.000 2.401 50 D HA 0.081 4.721 4.640 -0.000 0.000 0.254 50 D C -1.554 174.569 176.300 -0.295 0.000 1.192 50 D CA -1.208 52.423 54.000 -0.616 0.000 0.885 50 D CB 1.141 41.854 40.800 -0.144 0.000 1.147 50 D HN 0.096 nan 8.370 nan 0.000 0.478 51 P HA -0.163 nan 4.420 nan 0.000 0.215 51 P C 0.841 178.125 177.300 -0.028 0.000 1.153 51 P CA 1.239 64.290 63.100 -0.082 0.000 0.853 51 P CB 0.020 31.716 31.700 -0.006 0.000 0.788 52 H N -0.189 118.855 119.070 -0.043 0.000 2.321 52 H HA -0.097 4.459 4.556 0.000 0.000 0.300 52 H C 1.928 177.237 175.328 -0.031 0.000 1.087 52 H CA 1.630 57.666 56.048 -0.021 0.000 1.319 52 H CB -0.169 29.596 29.762 0.004 0.000 1.379 52 H HN -0.078 nan 8.280 nan 0.000 0.501 53 E N 0.279 120.491 120.200 0.020 0.000 2.072 53 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 53 E C 2.349 178.887 176.600 -0.103 0.000 0.985 53 E CA 0.772 57.156 56.400 -0.028 0.000 0.801 53 E CB -0.499 29.203 29.700 0.002 0.000 0.750 53 E HN 0.416 nan 8.360 nan 0.000 0.452 54 L N 1.469 122.618 121.223 -0.125 0.000 1.989 54 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 54 L C 2.248 179.052 176.870 -0.110 0.000 1.071 54 L CA 1.821 56.588 54.840 -0.121 0.000 0.749 54 L CB -0.407 41.567 42.059 -0.143 0.000 0.890 54 L HN -0.057 nan 8.230 nan 0.000 0.431 55 R N -0.461 119.962 120.500 -0.128 0.000 2.094 55 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 55 R C 2.213 178.434 176.300 -0.132 0.000 1.137 55 R CA 1.578 57.603 56.100 -0.125 0.000 0.943 55 R CB -0.901 29.311 30.300 -0.146 0.000 0.850 55 R HN 0.533 nan 8.270 nan 0.000 0.433 56 Q N 0.440 120.125 119.800 -0.192 0.000 2.084 56 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 56 Q C 1.750 177.717 176.000 -0.055 0.000 0.978 56 Q CA 1.187 56.911 55.803 -0.133 0.000 0.844 56 Q CB -0.500 28.143 28.738 -0.158 0.000 0.898 56 Q HN 0.311 nan 8.270 nan 0.000 0.426 57 N N 0.334 119.001 118.700 -0.055 0.000 2.244 57 N HA -0.046 4.694 4.740 -0.000 0.000 0.183 57 N C 1.878 177.377 175.510 -0.019 0.000 1.016 57 N CA 0.618 53.652 53.050 -0.027 0.000 0.866 57 N CB -0.119 38.344 38.487 -0.040 0.000 0.980 57 N HN 0.281 nan 8.380 nan 0.000 0.430 58 I N 0.592 121.141 120.570 -0.034 0.000 2.252 58 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 58 I C 2.601 178.712 176.117 -0.009 0.000 1.102 58 I CA 0.792 62.078 61.300 -0.024 0.000 1.385 58 I CB -0.080 37.896 38.000 -0.039 0.000 1.064 58 I HN 0.069 nan 8.210 nan 0.000 0.414 59 R N 0.943 121.433 120.500 -0.016 0.000 2.081 59 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 59 R C 2.502 178.814 176.300 0.020 0.000 1.131 59 R CA 1.352 57.447 56.100 -0.009 0.000 0.960 59 R CB -0.070 30.217 30.300 -0.022 0.000 0.856 59 R HN 0.246 nan 8.270 nan 0.000 0.436 60 R N 0.180 120.712 120.500 0.054 0.000 2.083 60 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 60 R C 2.347 178.743 176.300 0.160 0.000 1.137 60 R CA 1.621 57.822 56.100 0.169 0.000 0.951 60 R CB -0.613 29.792 30.300 0.175 0.000 0.851 60 R HN 0.196 nan 8.270 nan 0.000 0.434 61 L N 0.833 122.095 121.223 0.064 0.000 2.083 61 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 61 L C 2.254 179.187 176.870 0.105 0.000 1.083 61 L CA 1.900 56.758 54.840 0.029 0.000 0.752 61 L CB -0.648 41.415 42.059 0.007 0.000 0.899 61 L HN 0.151 nan 8.230 nan 0.000 0.433 62 A N -0.429 122.450 122.820 0.097 0.000 1.902 62 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 62 A C 2.465 180.024 177.584 -0.042 0.000 1.181 62 A CA 1.885 53.957 52.037 0.057 0.000 0.623 62 A CB -1.186 17.793 19.000 -0.036 0.000 0.818 62 A HN 0.575 nan 8.150 nan 0.000 0.443 63 A N -0.392 122.416 122.820 -0.020 0.000 1.902 63 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 63 A C 2.180 179.815 177.584 0.085 0.000 1.181 63 A CA 1.488 53.505 52.037 -0.034 0.000 0.623 63 A CB -0.570 18.406 19.000 -0.040 0.000 0.818 63 A HN 0.474 nan 8.150 nan 0.000 0.443 64 L N -2.356 118.968 121.223 0.167 0.000 2.056 64 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 64 L C 2.563 179.434 176.870 0.003 0.000 1.078 64 L CA 1.337 56.225 54.840 0.081 0.000 0.749 64 L CB -0.616 41.410 42.059 -0.055 0.000 0.901 64 L HN 0.431 nan 8.230 nan 0.000 0.433 65 Y N 0.326 120.581 120.300 -0.074 0.000 2.097 65 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 65 Y C 2.418 178.233 175.900 -0.143 0.000 1.152 65 Y CA 1.711 59.748 58.100 -0.105 0.000 1.136 65 Y CB -0.442 37.939 38.460 -0.132 0.000 0.975 65 Y HN 0.041 nan 8.280 nan 0.000 0.498 66 L N -1.261 119.888 121.223 -0.123 0.000 2.056 66 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 66 L C 2.658 179.534 176.870 0.010 0.000 1.078 66 L CA 1.102 55.746 54.840 -0.327 0.000 0.749 66 L CB -0.952 40.323 42.059 -1.308 0.000 0.901 66 L HN 0.174 nan 8.230 nan 0.000 0.433 67 A N 0.240 123.115 122.820 0.092 0.000 1.933 67 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 67 A C 2.266 179.949 177.584 0.164 0.000 1.175 67 A CA 1.917 54.100 52.037 0.243 0.000 0.628 67 A CB -0.930 18.233 19.000 0.272 0.000 0.814 67 A HN 0.344 nan 8.150 nan 0.000 0.444 68 V N -3.819 116.166 119.914 0.118 0.000 3.217 68 V HA 0.440 4.560 4.120 -0.000 0.000 0.264 68 V C 1.442 177.613 176.094 0.128 0.000 1.135 68 V CA 1.303 63.685 62.300 0.136 0.000 1.142 68 V CB -0.613 31.302 31.823 0.154 0.000 0.754 68 V HN 1.452 nan 8.190 nan 0.000 0.484 69 G N -0.134 108.740 108.800 0.123 0.000 2.227 69 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.168 69 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.168 69 G C -0.184 174.776 174.900 0.100 0.000 1.006 69 G CA -0.120 45.054 45.100 0.124 0.000 0.684 69 G HN 0.336 nan 8.290 nan 0.000 0.489 70 I N 2.058 122.674 120.570 0.076 0.000 2.668 70 I HA 0.200 4.370 4.170 -0.000 0.000 0.285 70 I C -0.105 176.036 176.117 0.039 0.000 1.168 70 I CA 0.114 61.449 61.300 0.057 0.000 1.424 70 I CB 0.842 38.877 38.000 0.058 0.000 1.377 70 I HN 0.147 nan 8.210 nan 0.000 0.560 71 D N 9.630 130.046 120.400 0.027 0.000 2.349 71 D HA 0.306 4.946 4.640 -0.000 0.000 0.232 71 D C -1.856 174.441 176.300 -0.006 0.000 1.071 71 D CA -2.122 51.896 54.000 0.030 0.000 0.832 71 D CB 2.178 42.992 40.800 0.023 0.000 1.086 71 D HN 0.167 nan 8.370 nan 0.000 0.504 72 P HA -0.065 nan 4.420 nan 0.000 0.231 72 P C 1.016 178.300 177.300 -0.026 0.000 1.158 72 P CA 0.946 64.032 63.100 -0.023 0.000 0.763 72 P CB -0.012 31.691 31.700 0.004 0.000 0.805 73 T N -5.476 109.074 114.554 -0.007 0.000 3.065 73 T HA 0.087 4.437 4.350 -0.000 0.000 0.252 73 T C 1.529 176.205 174.700 -0.041 0.000 1.099 73 T CA 0.335 62.429 62.100 -0.010 0.000 1.063 73 T CB -0.244 68.639 68.868 0.025 0.000 0.948 73 T HN -0.020 nan 8.240 nan 0.000 0.506 74 Q N 0.709 120.464 119.800 -0.075 0.000 2.402 74 Q HA 0.563 4.903 4.340 -0.000 0.000 0.231 74 Q C 0.719 176.618 176.000 -0.169 0.000 0.888 74 Q CA 0.471 56.196 55.803 -0.129 0.000 0.938 74 Q CB 0.982 29.575 28.738 -0.243 0.000 1.086 74 Q HN 0.673 nan 8.270 nan 0.000 0.543 75 A N 0.097 122.817 122.820 -0.167 0.000 2.527 75 A HA 0.702 5.022 4.320 -0.000 0.000 0.293 75 A C -0.902 176.517 177.584 -0.275 0.000 1.117 75 A CA -0.455 51.420 52.037 -0.270 0.000 0.723 75 A CB 1.546 20.474 19.000 -0.119 0.000 1.313 75 A HN -0.067 nan 8.150 nan 0.000 0.411 76 T N 1.659 115.956 114.554 -0.428 0.000 2.770 76 T HA 0.479 4.829 4.350 -0.000 0.000 0.297 76 T C -0.845 173.765 174.700 -0.150 0.000 0.997 76 T CA 0.013 61.943 62.100 -0.284 0.000 0.949 76 T CB 0.308 68.941 68.868 -0.392 0.000 0.941 76 T HN 0.531 nan 8.240 nan 0.000 0.457 77 L N 6.815 127.985 121.223 -0.089 0.000 2.287 77 L HA 0.816 5.156 4.340 -0.000 0.000 0.287 77 L C -0.999 175.876 176.870 0.008 0.000 1.022 77 L CA -0.542 54.205 54.840 -0.154 0.000 0.814 77 L CB -0.015 41.890 42.059 -0.256 0.000 1.217 77 L HN 0.649 nan 8.230 nan 0.000 0.420 78 F N 3.271 123.085 119.950 -0.227 0.000 2.711 78 F HA 0.674 5.201 4.527 0.000 0.000 0.313 78 F C -1.374 174.353 175.800 -0.121 0.000 1.141 78 F CA -1.315 56.603 58.000 -0.137 0.000 0.941 78 F CB 0.951 39.905 39.000 -0.078 0.000 1.349 78 F HN 0.177 nan 8.300 nan 0.000 0.464 79 I N 2.659 123.157 120.570 -0.120 0.000 2.325 79 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 79 I C 1.282 177.330 176.117 -0.115 0.000 1.019 79 I CA -0.270 60.926 61.300 -0.174 0.000 1.302 79 I CB 1.630 39.595 38.000 -0.058 0.000 1.401 79 I HN 0.893 nan 8.210 nan 0.000 0.485 80 Q N 3.790 123.424 119.800 -0.277 0.000 2.082 80 Q HA -0.296 4.044 4.340 -0.000 0.000 0.211 80 Q C 2.109 178.030 176.000 -0.131 0.000 1.002 80 Q CA 2.859 58.504 55.803 -0.264 0.000 0.868 80 Q CB 0.067 28.679 28.738 -0.210 0.000 0.931 80 Q HN 0.887 nan 8.270 nan 0.000 0.414 81 S N -0.596 115.061 115.700 -0.071 0.000 2.442 81 S HA -0.137 4.333 4.470 -0.000 0.000 0.236 81 S C 1.238 175.844 174.600 0.010 0.000 1.007 81 S CA 1.236 59.418 58.200 -0.030 0.000 0.965 81 S CB -0.154 63.026 63.200 -0.035 0.000 0.773 81 S HN 0.436 nan 8.310 nan 0.000 0.504 82 E N 0.419 120.643 120.200 0.039 0.000 2.502 82 E HA 0.149 4.499 4.350 -0.000 0.000 0.194 82 E C -0.721 175.928 176.600 0.082 0.000 1.062 82 E CA 0.049 56.486 56.400 0.061 0.000 0.867 82 E CB 0.429 30.177 29.700 0.079 0.000 0.888 82 E HN 0.336 nan 8.360 nan 0.000 0.510 83 V N 2.044 122.019 119.914 0.102 0.000 2.340 83 V HA 0.112 4.232 4.120 -0.000 0.000 0.277 83 V C -1.963 174.226 176.094 0.157 0.000 1.017 83 V CA -1.235 61.147 62.300 0.138 0.000 0.820 83 V CB 1.542 33.506 31.823 0.234 0.000 1.028 83 V HN -0.054 nan 8.190 nan 0.000 0.436 84 P HA -0.160 nan 4.420 nan 0.000 0.219 84 P C 1.645 178.990 177.300 0.075 0.000 1.146 84 P CA 1.487 64.625 63.100 0.063 0.000 0.808 84 P CB 0.348 32.063 31.700 0.025 0.000 0.779 85 A N -0.911 121.956 122.820 0.078 0.000 1.978 85 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 85 A C 1.851 179.427 177.584 -0.013 0.000 1.170 85 A CA 1.783 53.819 52.037 -0.001 0.000 0.636 85 A CB -1.570 17.377 19.000 -0.089 0.000 0.810 85 A HN 0.230 nan 8.150 nan 0.000 0.448 86 H N -0.201 118.859 119.070 -0.016 0.000 2.293 86 H HA 0.034 4.590 4.556 -0.000 0.000 0.300 86 H C 2.521 177.827 175.328 -0.037 0.000 1.082 86 H CA 1.772 57.808 56.048 -0.020 0.000 1.308 86 H CB -0.473 29.314 29.762 0.041 0.000 1.375 86 H HN 0.491 nan 8.280 nan 0.000 0.495 87 A N 0.788 123.673 122.820 0.107 0.000 1.908 87 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 87 A C 2.195 179.821 177.584 0.071 0.000 1.181 87 A CA 2.055 54.125 52.037 0.055 0.000 0.627 87 A CB -0.586 18.434 19.000 0.033 0.000 0.818 87 A HN 0.533 nan 8.150 nan 0.000 0.445 88 Q N -0.806 119.024 119.800 0.049 0.000 2.046 88 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 88 Q C 2.419 178.464 176.000 0.075 0.000 0.975 88 Q CA 1.416 57.257 55.803 0.063 0.000 0.836 88 Q CB -0.376 28.373 28.738 0.017 0.000 0.896 88 Q HN 0.675 nan 8.270 nan 0.000 0.428 89 A N 0.979 123.792 122.820 -0.011 0.000 1.969 89 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 89 A C 2.263 179.818 177.584 -0.048 0.000 1.169 89 A CA 1.333 53.335 52.037 -0.058 0.000 0.635 89 A CB -0.619 18.275 19.000 -0.176 0.000 0.810 89 A HN 0.379 nan 8.150 nan 0.000 0.445 90 A N -1.020 121.787 122.820 -0.023 0.000 1.933 90 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 90 A C 2.077 179.669 177.584 0.014 0.000 1.175 90 A CA 1.276 53.296 52.037 -0.028 0.000 0.628 90 A CB -0.834 18.158 19.000 -0.014 0.000 0.814 90 A HN 0.860 nan 8.150 nan 0.000 0.444 91 W N 0.418 121.687 121.300 -0.052 0.000 2.354 91 W HA -0.202 4.458 4.660 -0.000 0.000 0.315 91 W C 2.084 178.593 176.519 -0.017 0.000 1.206 91 W CA 1.946 59.271 57.345 -0.033 0.000 1.290 91 W CB -0.421 29.021 29.460 -0.029 0.000 1.152 91 W HN 0.333 nan 8.180 nan 0.000 0.489 92 M N 0.682 120.249 119.600 -0.056 0.000 2.082 92 M HA -0.304 4.176 4.480 -0.000 0.000 0.258 92 M C 2.248 178.475 176.300 -0.122 0.000 1.069 92 M CA 1.944 57.192 55.300 -0.086 0.000 1.102 92 M CB -0.958 31.684 32.600 0.071 0.000 1.336 92 M HN -0.004 nan 8.290 nan 0.000 0.404 93 L N -0.676 120.490 121.223 -0.095 0.000 2.141 93 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 93 L C 2.482 179.240 176.870 -0.188 0.000 1.094 93 L CA 1.190 55.974 54.840 -0.094 0.000 0.763 93 L CB -0.688 41.302 42.059 -0.114 0.000 0.908 93 L HN 0.394 nan 8.230 nan 0.000 0.437 94 Q N -0.846 118.783 119.800 -0.286 0.000 2.170 94 Q HA -0.210 4.130 4.340 -0.000 0.000 0.203 94 Q C 2.344 178.092 176.000 -0.419 0.000 0.976 94 Q CA 1.506 57.099 55.803 -0.350 0.000 0.858 94 Q CB -0.132 28.334 28.738 -0.452 0.000 0.907 94 Q HN 0.581 nan 8.270 nan 0.000 0.433 95 C N -0.100 118.897 119.300 -0.505 0.000 2.500 95 C HA 0.006 4.466 4.460 -0.000 0.000 0.273 95 C C 2.180 177.046 174.990 -0.207 0.000 1.428 95 C CA 0.157 58.943 59.018 -0.387 0.000 1.766 95 C CB -0.818 26.688 27.740 -0.391 0.000 1.817 95 C HN 0.593 nan 8.230 nan 0.000 0.543 96 I N -3.057 117.404 120.570 -0.183 0.000 4.082 96 I HA 0.317 4.486 4.170 -0.000 0.000 0.337 96 I C 0.441 176.344 176.117 -0.358 0.000 1.352 96 I CA 0.217 61.416 61.300 -0.169 0.000 1.097 96 I CB -0.060 37.934 38.000 -0.009 0.000 1.048 96 I HN -0.032 nan 8.210 nan 0.000 0.393 97 V N 1.549 121.267 119.914 -0.327 0.000 2.644 97 V HA 0.374 4.494 4.120 -0.000 0.000 0.295 97 V C -0.730 175.124 176.094 -0.402 0.000 1.053 97 V CA -0.341 61.730 62.300 -0.383 0.000 0.987 97 V CB 1.370 33.072 31.823 -0.201 0.000 1.006 97 V HN 0.234 nan 8.190 nan 0.000 0.472 98 Y N 4.911 125.190 120.300 -0.034 0.000 2.320 98 Y HA 0.371 4.921 4.550 -0.000 0.000 0.324 98 Y C 1.274 177.149 175.900 -0.042 0.000 1.190 98 Y CA -0.491 57.588 58.100 -0.035 0.000 1.215 98 Y CB 1.127 39.575 38.460 -0.021 0.000 1.221 98 Y HN 0.537 nan 8.280 nan 0.000 0.486 99 I N 1.575 122.219 120.570 0.123 0.000 2.194 99 I HA -0.296 3.874 4.170 -0.000 0.000 0.246 99 I C 2.349 178.487 176.117 0.035 0.000 1.093 99 I CA 1.870 63.191 61.300 0.035 0.000 1.355 99 I CB -0.512 37.504 38.000 0.027 0.000 1.046 99 I HN 0.981 nan 8.210 nan 0.000 0.413 100 G N 0.019 108.866 108.800 0.077 0.000 2.432 100 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.219 100 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.219 100 G C 1.507 176.450 174.900 0.071 0.000 1.135 100 G CA 0.532 45.670 45.100 0.063 0.000 0.767 100 G HN 0.435 nan 8.290 nan 0.000 0.550 101 E N -0.106 120.154 120.200 0.100 0.000 2.106 101 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 101 E C 2.511 179.134 176.600 0.039 0.000 0.984 101 E CA 0.408 56.856 56.400 0.080 0.000 0.806 101 E CB -0.121 29.630 29.700 0.084 0.000 0.750 101 E HN 0.407 nan 8.360 nan 0.000 0.458 102 L N 0.752 121.970 121.223 -0.008 0.000 2.072 102 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 102 L C 2.191 178.992 176.870 -0.115 0.000 1.079 102 L CA 1.042 55.837 54.840 -0.076 0.000 0.752 102 L CB -0.339 41.623 42.059 -0.162 0.000 0.906 102 L HN 0.087 nan 8.230 nan 0.000 0.436 103 E N 0.558 120.711 120.200 -0.079 0.000 2.204 103 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 103 E C 1.924 178.645 176.600 0.201 0.000 0.990 103 E CA 0.948 57.374 56.400 0.043 0.000 0.821 103 E CB -0.012 29.736 29.700 0.079 0.000 0.750 103 E HN 0.517 nan 8.360 nan 0.000 0.477 104 R N -0.126 120.447 120.500 0.123 0.000 2.317 104 R HA 0.121 4.461 4.340 -0.000 0.000 0.208 104 R C 0.447 176.814 176.300 0.113 0.000 0.914 104 R CA -0.085 56.083 56.100 0.113 0.000 1.060 104 R CB 0.164 30.509 30.300 0.075 0.000 1.015 104 R HN -0.074 nan 8.270 nan 0.000 0.498 105 M N 2.721 122.410 119.600 0.148 0.000 2.238 105 M HA 0.012 4.492 4.480 -0.000 0.000 0.350 105 M C 1.225 177.592 176.300 0.111 0.000 1.321 105 M CA 0.400 55.777 55.300 0.128 0.000 1.097 105 M CB 1.293 34.012 32.600 0.198 0.000 1.713 105 M HN 0.298 nan 8.290 nan 0.000 0.455 106 T N 0.346 114.903 114.554 0.006 0.000 2.821 106 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 106 T C 1.350 176.025 174.700 -0.041 0.000 1.046 106 T CA 0.882 62.970 62.100 -0.020 0.000 1.139 106 T CB 0.068 68.905 68.868 -0.052 0.000 0.871 106 T HN 0.577 nan 8.240 nan 0.000 0.454 107 Q N 0.283 120.027 119.800 -0.093 0.000 2.061 107 Q HA -0.050 4.290 4.340 -0.000 0.000 0.204 107 Q C 2.031 178.034 176.000 0.005 0.000 0.984 107 Q CA 1.448 57.191 55.803 -0.101 0.000 0.846 107 Q CB -0.743 27.869 28.738 -0.210 0.000 0.902 107 Q HN 0.676 nan 8.270 nan 0.000 0.421 108 F N 1.861 121.789 119.950 -0.037 0.000 2.075 108 F HA -0.198 4.329 4.527 0.000 0.000 0.297 108 F C 2.166 177.965 175.800 -0.001 0.000 1.113 108 F CA 1.600 59.601 58.000 0.002 0.000 1.218 108 F CB -0.140 38.888 39.000 0.047 0.000 0.984 108 F HN -0.081 nan 8.300 nan 0.000 0.472 109 K N 0.290 120.617 120.400 -0.121 0.000 2.044 109 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 109 K C 2.029 178.488 176.600 -0.235 0.000 1.049 109 K CA 2.249 58.386 56.287 -0.250 0.000 0.927 109 K CB -0.280 32.186 32.500 -0.056 0.000 0.713 109 K HN 0.411 nan 8.250 nan 0.000 0.443 110 E N 0.299 120.413 120.200 -0.143 0.000 2.028 110 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 110 E C 1.799 178.325 176.600 -0.124 0.000 0.988 110 E CA 1.278 57.611 56.400 -0.112 0.000 0.799 110 E CB 0.053 29.707 29.700 -0.078 0.000 0.755 110 E HN 0.190 nan 8.360 nan 0.000 0.447 111 K N 0.467 120.791 120.400 -0.126 0.000 2.209 111 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 111 K C 2.087 178.608 176.600 -0.131 0.000 1.048 111 K CA 1.439 57.670 56.287 -0.093 0.000 0.940 111 K CB -0.011 32.463 32.500 -0.044 0.000 0.729 111 K HN 0.095 nan 8.250 nan 0.000 0.451 112 S N -0.306 115.226 115.700 -0.280 0.000 2.540 112 S HA 0.276 4.746 4.470 -0.000 0.000 0.218 112 S C 0.689 175.159 174.600 -0.215 0.000 0.977 112 S CA -0.494 57.526 58.200 -0.301 0.000 0.918 112 S CB 0.324 63.144 63.200 -0.633 0.000 0.806 112 S HN 0.184 nan 8.310 nan 0.000 0.496 113 A N 1.285 123.998 122.820 -0.180 0.000 2.498 113 A HA 0.522 4.842 4.320 -0.000 0.000 0.239 113 A C 1.422 178.963 177.584 -0.071 0.000 1.068 113 A CA 0.226 52.194 52.037 -0.116 0.000 0.766 113 A CB -1.109 17.835 19.000 -0.093 0.000 1.003 113 A HN 1.621 nan 8.150 nan 0.000 0.497 114 G N 1.275 110.044 108.800 -0.052 0.000 2.366 114 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.299 114 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.299 114 G C -0.005 174.880 174.900 -0.025 0.000 1.020 114 G CA 1.091 46.172 45.100 -0.031 0.000 1.026 114 G HN 0.891 nan 8.290 nan 0.000 0.512 115 K N -1.190 119.193 120.400 -0.028 0.000 2.371 115 K HA 0.433 4.753 4.320 -0.000 0.000 0.251 115 K C 0.909 177.508 176.600 -0.001 0.000 0.934 115 K CA -0.831 55.447 56.287 -0.013 0.000 0.798 115 K CB 1.711 34.201 32.500 -0.017 0.000 1.204 115 K HN 0.064 nan 8.250 nan 0.000 0.427 116 E N 1.412 121.616 120.200 0.007 0.000 2.072 116 E HA -0.011 4.338 4.350 -0.000 0.000 0.190 116 E C -0.557 176.058 176.600 0.026 0.000 0.982 116 E CA 0.973 57.381 56.400 0.013 0.000 0.803 116 E CB 0.353 30.059 29.700 0.010 0.000 0.755 116 E HN 0.539 nan 8.360 nan 0.000 0.453 117 A N 0.225 123.065 122.820 0.033 0.000 2.499 117 A HA 0.512 4.832 4.320 -0.000 0.000 0.280 117 A C -1.206 176.414 177.584 0.061 0.000 1.135 117 A CA -0.729 51.337 52.037 0.047 0.000 0.744 117 A CB 1.218 20.240 19.000 0.037 0.000 1.213 117 A HN -0.007 nan 8.150 nan 0.000 0.434 118 V N 1.745 121.711 119.914 0.086 0.000 2.481 118 V HA 0.434 4.553 4.120 -0.000 0.000 0.286 118 V C 0.746 176.926 176.094 0.143 0.000 1.042 118 V CA -0.513 61.857 62.300 0.118 0.000 0.928 118 V CB 1.690 33.608 31.823 0.157 0.000 0.986 118 V HN 0.829 nan 8.190 nan 0.000 0.462 119 S N 2.872 118.663 115.700 0.152 0.000 2.548 119 S HA 0.340 4.810 4.470 -0.000 0.000 0.277 119 S C 1.422 176.125 174.600 0.172 0.000 1.315 119 S CA 0.096 58.386 58.200 0.150 0.000 1.050 119 S CB 1.480 64.768 63.200 0.147 0.000 0.918 119 S HN 1.005 nan 8.310 nan 0.000 0.497 120 A N 3.672 126.573 122.820 0.136 0.000 2.024 120 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 120 A C 2.192 179.849 177.584 0.121 0.000 1.164 120 A CA 1.763 53.870 52.037 0.118 0.000 0.643 120 A CB -1.160 17.895 19.000 0.091 0.000 0.806 120 A HN 0.904 nan 8.150 nan 0.000 0.451 121 G N -0.438 108.444 108.800 0.136 0.000 2.432 121 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 121 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 121 G C 1.493 176.528 174.900 0.224 0.000 1.135 121 G CA 0.880 46.064 45.100 0.141 0.000 0.767 121 G HN 0.439 nan 8.290 nan 0.000 0.550 122 L N -0.522 120.865 121.223 0.273 0.000 2.083 122 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 122 L C 2.710 179.795 176.870 0.359 0.000 1.083 122 L CA 0.812 55.883 54.840 0.385 0.000 0.752 122 L CB -0.225 42.078 42.059 0.407 0.000 0.899 122 L HN 0.297 nan 8.230 nan 0.000 0.433 123 L N -0.238 121.062 121.223 0.129 0.000 2.109 123 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 123 L C 2.287 179.078 176.870 -0.132 0.000 1.086 123 L CA 1.976 56.617 54.840 -0.332 0.000 0.760 123 L CB -0.414 41.396 42.059 -0.415 0.000 0.910 123 L HN 0.294 nan 8.230 nan 0.000 0.437 124 T N -3.895 110.664 114.554 0.009 0.000 3.235 124 T HA -0.044 4.306 4.350 -0.000 0.000 0.251 124 T C 1.502 176.256 174.700 0.090 0.000 1.060 124 T CA 0.041 62.153 62.100 0.020 0.000 0.949 124 T CB -0.896 67.978 68.868 0.011 0.000 1.020 124 T HN 0.428 nan 8.240 nan 0.000 0.564 125 Y N 2.971 123.290 120.300 0.031 0.000 2.165 125 Y HA -0.032 4.518 4.550 -0.000 0.000 0.286 125 Y C -0.886 175.029 175.900 0.025 0.000 1.155 125 Y CA 1.215 59.378 58.100 0.106 0.000 1.164 125 Y CB -0.853 37.687 38.460 0.133 0.000 0.978 125 Y HN 0.271 nan 8.280 nan 0.000 0.513 126 P HA -0.129 nan 4.420 nan 0.000 0.215 126 P C -1.376 175.910 177.300 -0.024 0.000 1.157 126 P CA 2.268 65.366 63.100 -0.003 0.000 0.863 126 P CB -1.125 30.585 31.700 0.017 0.000 0.787 127 P HA -0.125 nan 4.420 nan 0.000 0.218 127 P C 1.642 178.888 177.300 -0.091 0.000 1.149 127 P CA 0.847 63.896 63.100 -0.084 0.000 0.817 127 P CB -0.431 31.209 31.700 -0.101 0.000 0.785 128 L N -1.120 120.057 121.223 -0.077 0.000 2.056 128 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 128 L C 2.369 179.229 176.870 -0.016 0.000 1.078 128 L CA 1.794 56.561 54.840 -0.122 0.000 0.749 128 L CB -1.082 40.768 42.059 -0.349 0.000 0.901 128 L HN -0.120 nan 8.230 nan 0.000 0.433 129 M N -1.285 118.373 119.600 0.097 0.000 2.175 129 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 129 M C 2.091 178.347 176.300 -0.073 0.000 1.063 129 M CA 1.711 57.059 55.300 0.080 0.000 1.119 129 M CB -0.103 32.478 32.600 -0.032 0.000 1.377 129 M HN 0.322 nan 8.290 nan 0.000 0.415 130 A N 0.339 123.092 122.820 -0.113 0.000 1.898 130 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 130 A C 2.303 179.702 177.584 -0.309 0.000 1.181 130 A CA 1.762 53.679 52.037 -0.200 0.000 0.620 130 A CB -1.148 17.741 19.000 -0.186 0.000 0.819 130 A HN 0.644 nan 8.150 nan 0.000 0.442 131 A N 0.187 122.841 122.820 -0.278 0.000 1.902 131 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 131 A C 1.755 179.075 177.584 -0.440 0.000 1.181 131 A CA 1.836 53.661 52.037 -0.354 0.000 0.623 131 A CB -0.633 18.215 19.000 -0.254 0.000 0.818 131 A HN 0.469 nan 8.150 nan 0.000 0.443 132 D N 0.195 120.403 120.400 -0.319 0.000 2.116 132 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 132 D C 1.852 177.567 176.300 -0.975 0.000 0.998 132 D CA 1.638 55.380 54.000 -0.430 0.000 0.836 132 D CB -0.344 40.353 40.800 -0.173 0.000 0.951 132 D HN 0.578 nan 8.370 nan 0.000 0.449 133 I N 0.240 120.372 120.570 -0.730 0.000 2.277 133 I HA -0.160 4.010 4.170 -0.000 0.000 0.243 133 I C 2.400 178.285 176.117 -0.386 0.000 1.094 133 I CA 0.530 61.479 61.300 -0.586 0.000 1.393 133 I CB -0.161 37.667 38.000 -0.286 0.000 1.078 133 I HN -0.078 nan 8.210 nan 0.000 0.417 134 L N 0.362 121.309 121.223 -0.460 0.000 2.201 134 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 134 L C 2.462 179.090 176.870 -0.402 0.000 1.105 134 L CA 0.843 55.368 54.840 -0.524 0.000 0.775 134 L CB -0.461 40.958 42.059 -1.066 0.000 0.913 134 L HN 0.283 nan 8.230 nan 0.000 0.440 135 L N -1.155 119.765 121.223 -0.505 0.000 2.187 135 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 135 L C 1.582 178.000 176.870 -0.753 0.000 1.100 135 L CA 1.448 55.890 54.840 -0.663 0.000 0.765 135 L CB -0.312 41.109 42.059 -1.064 0.000 0.904 135 L HN 0.290 nan 8.230 nan 0.000 0.437 136 Y N -1.868 118.248 120.300 -0.307 0.000 2.524 136 Y HA 0.160 4.710 4.550 -0.000 0.000 0.266 136 Y C 0.852 176.672 175.900 -0.133 0.000 1.180 136 Y CA -0.501 57.422 58.100 -0.296 0.000 1.244 136 Y CB -0.161 38.006 38.460 -0.489 0.000 1.125 136 Y HN 0.125 nan 8.280 nan 0.000 0.524 137 N N 0.641 119.336 118.700 -0.007 0.000 2.758 137 N HA -0.172 4.567 4.740 -0.000 0.000 0.248 137 N C -0.824 174.732 175.510 0.077 0.000 1.076 137 N CA 0.964 54.040 53.050 0.044 0.000 0.696 137 N CB -1.218 37.296 38.487 0.045 0.000 0.979 137 N HN 0.134 nan 8.380 nan 0.000 0.550 138 T N -0.029 114.566 114.554 0.068 0.000 2.902 138 T HA 0.018 4.368 4.350 -0.000 0.000 0.301 138 T C 1.091 175.838 174.700 0.078 0.000 1.012 138 T CA 0.004 62.162 62.100 0.096 0.000 1.151 138 T CB 0.727 69.650 68.868 0.092 0.000 0.946 138 T HN 0.136 nan 8.240 nan 0.000 0.542 139 D N 1.231 121.690 120.400 0.098 0.000 2.259 139 D HA 0.109 4.749 4.640 -0.000 0.000 0.216 139 D C 0.505 176.845 176.300 0.067 0.000 0.961 139 D CA 0.714 54.768 54.000 0.090 0.000 0.878 139 D CB 0.538 41.416 40.800 0.129 0.000 1.009 139 D HN 0.311 nan 8.370 nan 0.000 0.490 140 I N 1.402 121.998 120.570 0.043 0.000 2.608 140 I HA 0.245 4.415 4.170 -0.000 0.000 0.295 140 I C -0.567 175.567 176.117 0.028 0.000 1.049 140 I CA -0.723 60.579 61.300 0.003 0.000 1.063 140 I CB 2.545 40.474 38.000 -0.118 0.000 1.248 140 I HN -0.348 nan 8.210 nan 0.000 0.424 141 V N 7.070 127.020 119.914 0.061 0.000 2.357 141 V HA 0.306 4.426 4.120 -0.000 0.000 0.281 141 V C -2.393 173.778 176.094 0.129 0.000 1.015 141 V CA -1.411 60.962 62.300 0.122 0.000 0.827 141 V CB 1.795 33.700 31.823 0.135 0.000 1.018 141 V HN 0.533 nan 8.190 nan 0.000 0.432 142 P HA 0.464 nan 4.420 nan 0.000 0.287 142 P C -0.690 176.762 177.300 0.253 0.000 1.294 142 P CA 0.000 63.217 63.100 0.194 0.000 0.776 142 P CB 1.813 33.676 31.700 0.271 0.000 0.889 143 V N 0.562 120.561 119.914 0.143 0.000 3.203 143 V HA 0.898 5.018 4.120 -0.000 0.000 0.305 143 V C 0.054 176.170 176.094 0.037 0.000 1.361 143 V CA -1.049 61.318 62.300 0.112 0.000 1.066 143 V CB 1.265 33.160 31.823 0.120 0.000 1.085 143 V HN 0.580 nan 8.190 nan 0.000 0.456 144 G N -0.615 108.192 108.800 0.013 0.000 2.547 144 G HA2 0.466 4.426 3.960 -0.000 0.000 0.291 144 G HA3 0.466 4.426 3.960 -0.000 0.000 0.291 144 G C 0.336 175.239 174.900 0.006 0.000 1.211 144 G CA 0.397 45.493 45.100 -0.007 0.000 0.950 144 G HN 1.174 nan 8.290 nan 0.000 0.504 145 E N -0.043 120.156 120.200 -0.001 0.000 2.171 145 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 145 E C 1.979 178.571 176.600 -0.013 0.000 0.997 145 E CA 2.003 58.402 56.400 -0.001 0.000 0.810 145 E CB -0.032 29.668 29.700 -0.001 0.000 0.738 145 E HN 0.610 nan 8.360 nan 0.000 0.467 146 D N -0.602 119.785 120.400 -0.021 0.000 2.351 146 D HA -0.181 4.459 4.640 -0.000 0.000 0.216 146 D C 1.044 177.304 176.300 -0.067 0.000 0.968 146 D CA 0.588 54.559 54.000 -0.048 0.000 0.899 146 D CB -0.036 40.737 40.800 -0.046 0.000 0.907 146 D HN 0.255 nan 8.370 nan 0.000 0.514 147 Q N 0.279 120.070 119.800 -0.015 0.000 2.282 147 Q HA 0.108 4.448 4.340 -0.000 0.000 0.206 147 Q C 1.782 177.801 176.000 0.032 0.000 0.878 147 Q CA -0.016 55.803 55.803 0.026 0.000 0.944 147 Q CB 0.548 29.351 28.738 0.107 0.000 1.100 147 Q HN 0.413 nan 8.270 nan 0.000 0.509 148 K N 1.114 121.516 120.400 0.003 0.000 2.032 148 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 148 K C 1.950 178.559 176.600 0.016 0.000 1.048 148 K CA 1.464 57.762 56.287 0.017 0.000 0.927 148 K CB 0.179 32.682 32.500 0.006 0.000 0.712 148 K HN 0.121 nan 8.250 nan 0.000 0.441 149 Q N -0.371 119.410 119.800 -0.030 0.000 2.084 149 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 149 Q C 1.808 177.834 176.000 0.044 0.000 0.978 149 Q CA 1.862 57.648 55.803 -0.028 0.000 0.844 149 Q CB -0.083 28.601 28.738 -0.090 0.000 0.898 149 Q HN 0.603 nan 8.270 nan 0.000 0.426 150 H N -0.507 118.579 119.070 0.026 0.000 2.387 150 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 150 H C 2.042 177.387 175.328 0.029 0.000 1.090 150 H CA 1.241 57.312 56.048 0.038 0.000 1.332 150 H CB 0.114 29.912 29.762 0.060 0.000 1.386 150 H HN 0.275 nan 8.280 nan 0.000 0.516 151 I N 0.548 121.212 120.570 0.156 0.000 2.394 151 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 151 I C 2.229 178.381 176.117 0.057 0.000 1.136 151 I CA 0.733 62.085 61.300 0.088 0.000 1.425 151 I CB -0.015 38.032 38.000 0.078 0.000 1.079 151 I HN 0.258 nan 8.210 nan 0.000 0.425 152 E N 0.603 120.839 120.200 0.059 0.000 2.077 152 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 152 E C 2.090 178.715 176.600 0.041 0.000 0.989 152 E CA 1.138 57.563 56.400 0.043 0.000 0.800 152 E CB -0.335 29.388 29.700 0.038 0.000 0.746 152 E HN 0.284 nan 8.360 nan 0.000 0.452 153 L N 0.946 122.204 121.223 0.058 0.000 2.093 153 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 153 L C 2.101 178.976 176.870 0.008 0.000 1.085 153 L CA 1.719 56.585 54.840 0.044 0.000 0.755 153 L CB -0.855 41.248 42.059 0.073 0.000 0.904 153 L HN 0.039 nan 8.230 nan 0.000 0.435 154 T N -0.477 114.077 114.554 0.001 0.000 2.684 154 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 154 T C 2.014 176.677 174.700 -0.062 0.000 1.036 154 T CA 1.783 63.847 62.100 -0.059 0.000 1.148 154 T CB -0.200 68.627 68.868 -0.069 0.000 0.863 154 T HN 0.340 nan 8.240 nan 0.000 0.436 155 R N 0.855 121.342 120.500 -0.021 0.000 2.081 155 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 155 R C 2.316 178.623 176.300 0.012 0.000 1.131 155 R CA 1.583 57.681 56.100 -0.003 0.000 0.960 155 R CB -0.296 30.014 30.300 0.016 0.000 0.856 155 R HN 0.347 nan 8.270 nan 0.000 0.436 156 D N 0.632 121.040 120.400 0.014 0.000 2.104 156 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 156 D C 1.962 178.275 176.300 0.022 0.000 0.994 156 D CA 1.178 55.192 54.000 0.023 0.000 0.830 156 D CB -0.193 40.622 40.800 0.024 0.000 0.959 156 D HN 0.188 nan 8.370 nan 0.000 0.452 157 L N 0.515 121.735 121.223 -0.004 0.000 2.056 157 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 157 L C 2.554 179.474 176.870 0.084 0.000 1.078 157 L CA 1.064 55.907 54.840 0.006 0.000 0.749 157 L CB -0.483 41.542 42.059 -0.057 0.000 0.901 157 L HN -0.030 nan 8.230 nan 0.000 0.433 158 A N 0.039 122.873 122.820 0.023 0.000 1.902 158 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 158 A C 2.189 179.939 177.584 0.276 0.000 1.181 158 A CA 1.682 53.800 52.037 0.135 0.000 0.623 158 A CB -0.424 18.575 19.000 -0.001 0.000 0.818 158 A HN 0.426 nan 8.150 nan 0.000 0.443 159 E N -0.912 119.379 120.200 0.151 0.000 2.051 159 E HA -0.201 4.148 4.350 -0.000 0.000 0.192 159 E C 2.329 179.002 176.600 0.123 0.000 0.991 159 E CA 1.231 57.705 56.400 0.124 0.000 0.799 159 E CB -0.150 29.595 29.700 0.074 0.000 0.748 159 E HN 0.615 nan 8.360 nan 0.000 0.449 160 R N 0.165 120.733 120.500 0.113 0.000 2.073 160 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 160 R C 2.205 178.562 176.300 0.095 0.000 1.134 160 R CA 1.380 57.519 56.100 0.066 0.000 0.952 160 R CB -0.384 29.934 30.300 0.031 0.000 0.850 160 R HN 0.170 nan 8.270 nan 0.000 0.433 161 F N 1.835 121.860 119.950 0.124 0.000 2.095 161 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 161 F C 1.878 177.755 175.800 0.129 0.000 1.104 161 F CA 1.829 59.972 58.000 0.239 0.000 1.232 161 F CB -0.226 39.037 39.000 0.437 0.000 0.987 161 F HN 0.128 nan 8.300 nan 0.000 0.475 162 N N 0.737 119.668 118.700 0.385 0.000 2.104 162 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 162 N C 1.814 177.342 175.510 0.029 0.000 1.024 162 N CA 1.499 54.676 53.050 0.211 0.000 0.853 162 N CB -0.519 38.073 38.487 0.175 0.000 1.008 162 N HN 0.367 nan 8.380 nan 0.000 0.424 163 K N 0.903 121.297 120.400 -0.010 0.000 2.026 163 K HA -0.025 4.295 4.320 -0.000 0.000 0.208 163 K C 1.995 178.470 176.600 -0.209 0.000 1.048 163 K CA 1.111 57.350 56.287 -0.080 0.000 0.929 163 K CB 0.100 32.564 32.500 -0.060 0.000 0.713 163 K HN 0.049 nan 8.250 nan 0.000 0.439 164 R N -1.236 119.028 120.500 -0.394 0.000 2.090 164 R HA -0.069 4.270 4.340 -0.000 0.000 0.228 164 R C 1.342 177.125 176.300 -0.862 0.000 1.110 164 R CA 1.606 57.246 56.100 -0.766 0.000 0.973 164 R CB 0.037 29.594 30.300 -1.237 0.000 0.869 164 R HN 0.337 nan 8.270 nan 0.000 0.440 165 Y N -1.366 118.737 120.300 -0.328 0.000 2.453 165 Y HA 0.401 4.951 4.550 -0.000 0.000 0.247 165 Y C 0.624 176.425 175.900 -0.165 0.000 1.124 165 Y CA -0.065 57.838 58.100 -0.328 0.000 1.243 165 Y CB 1.654 39.703 38.460 -0.685 0.000 1.213 165 Y HN 0.127 nan 8.280 nan 0.000 0.523 166 G N 1.402 110.194 108.800 -0.014 0.000 2.525 166 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.685 166 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.685 166 G C -1.135 173.794 174.900 0.048 0.000 1.285 166 G CA -1.102 44.007 45.100 0.014 0.000 0.849 166 G HN 0.132 nan 8.290 nan 0.000 0.653 167 E N 0.032 120.247 120.200 0.024 0.000 2.341 167 E HA 0.254 4.604 4.350 -0.000 0.000 0.256 167 E C 0.898 177.485 176.600 -0.022 0.000 1.125 167 E CA -0.028 56.386 56.400 0.023 0.000 0.939 167 E CB 0.371 30.082 29.700 0.019 0.000 0.991 167 E HN 0.607 nan 8.360 nan 0.000 0.458 168 L N 5.945 127.116 121.223 -0.086 0.000 2.641 168 L HA 0.344 4.684 4.340 -0.000 0.000 0.207 168 L C -0.426 176.286 176.870 -0.263 0.000 1.049 168 L CA 0.596 55.270 54.840 -0.277 0.000 0.866 168 L CB 0.298 42.009 42.059 -0.580 0.000 1.264 168 L HN 0.417 nan 8.230 nan 0.000 0.483 169 F N 0.784 120.711 119.950 -0.038 0.000 2.375 169 F HA 0.381 4.908 4.527 -0.000 0.000 0.333 169 F C 0.734 176.515 175.800 -0.032 0.000 1.104 169 F CA -0.841 57.112 58.000 -0.079 0.000 1.149 169 F CB 1.038 39.969 39.000 -0.114 0.000 1.190 169 F HN -0.228 nan 8.300 nan 0.000 0.533 170 T N 4.181 118.850 114.554 0.192 0.000 2.869 170 T HA 0.279 4.629 4.350 -0.000 0.000 0.295 170 T C 0.086 174.840 174.700 0.089 0.000 0.987 170 T CA -0.476 61.690 62.100 0.110 0.000 1.109 170 T CB 0.567 69.484 68.868 0.080 0.000 0.932 170 T HN 0.134 nan 8.240 nan 0.000 0.518 171 I N 6.472 127.087 120.570 0.074 0.000 2.363 171 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 171 I C -1.542 174.596 176.117 0.036 0.000 1.075 171 I CA -3.258 58.072 61.300 0.050 0.000 1.333 171 I CB -0.103 37.929 38.000 0.053 0.000 1.415 171 I HN 0.392 nan 8.210 nan 0.000 0.502 172 P HA 0.308 nan 4.420 nan 0.000 0.276 172 P C -0.658 176.660 177.300 0.031 0.000 1.244 172 P CA -0.427 62.687 63.100 0.022 0.000 0.801 172 P CB 1.830 33.529 31.700 -0.003 0.000 1.006 173 E N 0.179 120.403 120.200 0.041 0.000 2.293 173 E HA 0.560 4.910 4.350 -0.000 0.000 0.270 173 E C -1.005 175.622 176.600 0.046 0.000 0.879 173 E CA -1.093 55.332 56.400 0.042 0.000 0.756 173 E CB 1.985 31.712 29.700 0.045 0.000 1.208 173 E HN 0.522 nan 8.360 nan 0.000 0.428 174 A N 3.832 126.680 122.820 0.047 0.000 2.371 174 A HA 0.360 4.680 4.320 -0.000 0.000 0.257 174 A C -0.159 177.452 177.584 0.046 0.000 1.089 174 A CA -0.176 51.894 52.037 0.054 0.000 0.794 174 A CB 0.487 19.518 19.000 0.052 0.000 1.029 174 A HN 0.635 nan 8.150 nan 0.000 0.488 175 R N 2.265 122.794 120.500 0.049 0.000 2.388 175 R HA 0.589 4.929 4.340 -0.000 0.000 0.314 175 R C -1.744 174.579 176.300 0.040 0.000 0.959 175 R CA -0.284 55.839 56.100 0.039 0.000 0.851 175 R CB 0.533 30.851 30.300 0.028 0.000 1.168 175 R HN 0.710 nan 8.270 nan 0.000 0.472 176 I N 6.060 126.647 120.570 0.028 0.000 2.436 176 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 176 I C -1.988 174.134 176.117 0.007 0.000 1.010 176 I CA -2.636 58.675 61.300 0.018 0.000 1.098 176 I CB 2.192 40.203 38.000 0.018 0.000 1.266 176 I HN 0.462 nan 8.210 nan 0.000 0.434 177 P HA 0.074 nan 4.420 nan 0.000 0.267 177 P C 0.107 177.402 177.300 -0.009 0.000 1.200 177 P CA -0.357 62.735 63.100 -0.013 0.000 0.772 177 P CB 0.607 32.288 31.700 -0.032 0.000 0.855 178 K N 0.680 121.074 120.400 -0.011 0.000 2.057 178 K HA 0.041 4.361 4.320 -0.000 0.000 0.206 178 K C 0.588 177.172 176.600 -0.026 0.000 1.050 178 K CA 1.088 57.365 56.287 -0.016 0.000 0.935 178 K CB -0.443 32.045 32.500 -0.020 0.000 0.715 178 K HN 0.268 nan 8.250 nan 0.000 0.439 179 V N -0.195 119.702 119.914 -0.028 0.000 2.581 179 V HA 0.519 4.639 4.120 -0.000 0.000 0.303 179 V C 0.949 177.039 176.094 -0.007 0.000 1.041 179 V CA -0.235 62.048 62.300 -0.028 0.000 0.907 179 V CB 1.184 32.984 31.823 -0.038 0.000 0.994 179 V HN 0.640 nan 8.190 nan 0.000 0.442 180 G N 3.323 112.131 108.800 0.013 0.000 2.136 180 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.242 180 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.242 180 G C 0.869 175.765 174.900 -0.007 0.000 0.989 180 G CA 0.505 45.612 45.100 0.011 0.000 0.682 180 G HN 1.389 nan 8.290 nan 0.000 0.522 181 A N -0.517 122.302 122.820 -0.001 0.000 2.066 181 A HA 0.415 4.735 4.320 -0.000 0.000 0.218 181 A C 1.589 179.171 177.584 -0.003 0.000 1.157 181 A CA 1.904 53.937 52.037 -0.007 0.000 0.670 181 A CB 0.055 19.056 19.000 0.002 0.000 0.804 181 A HN 0.806 nan 8.150 nan 0.000 0.453 182 R N 0.450 120.956 120.500 0.009 0.000 2.818 182 R HA 0.288 4.628 4.340 -0.000 0.000 0.258 182 R C -1.362 174.949 176.300 0.019 0.000 1.797 182 R CA -0.558 55.547 56.100 0.009 0.000 1.532 182 R CB 0.133 30.439 30.300 0.011 0.000 1.413 182 R HN 0.138 nan 8.270 nan 0.000 0.622 183 I N 4.355 124.933 120.570 0.014 0.000 2.598 183 I HA 0.077 4.247 4.170 -0.000 0.000 0.284 183 I C 0.747 176.875 176.117 0.018 0.000 1.140 183 I CA 0.352 61.665 61.300 0.023 0.000 1.420 183 I CB 0.533 38.545 38.000 0.020 0.000 1.387 183 I HN 0.502 nan 8.210 nan 0.000 0.553 184 M N 3.995 123.606 119.600 0.019 0.000 2.471 184 M HA 0.209 4.689 4.480 -0.000 0.000 0.309 184 M C 0.594 176.901 176.300 0.012 0.000 1.186 184 M CA -0.590 54.716 55.300 0.011 0.000 1.008 184 M CB 0.800 33.401 32.600 0.001 0.000 1.551 184 M HN 0.575 nan 8.290 nan 0.000 0.477 185 S N 0.469 116.175 115.700 0.010 0.000 2.560 185 S HA 0.151 4.621 4.470 -0.000 0.000 0.284 185 S C 1.111 175.705 174.600 -0.010 0.000 1.327 185 S CA -0.345 57.862 58.200 0.010 0.000 1.055 185 S CB 0.246 63.450 63.200 0.006 0.000 0.868 185 S HN 0.592 nan 8.310 nan 0.000 0.506 186 L N 4.542 125.751 121.223 -0.023 0.000 2.395 186 L HA 0.039 4.379 4.340 -0.000 0.000 0.218 186 L C 2.017 178.862 176.870 -0.043 0.000 1.130 186 L CA 0.272 55.090 54.840 -0.037 0.000 0.826 186 L CB -0.332 41.696 42.059 -0.052 0.000 0.941 186 L HN 0.555 nan 8.230 nan 0.000 0.451 187 V N -1.363 118.525 119.914 -0.044 0.000 2.599 187 V HA -0.024 4.096 4.120 -0.000 0.000 0.245 187 V C 0.290 176.366 176.094 -0.030 0.000 1.046 187 V CA 1.041 63.316 62.300 -0.042 0.000 1.065 187 V CB 0.011 31.803 31.823 -0.050 0.000 0.703 187 V HN 0.318 nan 8.190 nan 0.000 0.464 188 D N -0.097 120.289 120.400 -0.024 0.000 2.358 188 D HA 0.230 4.870 4.640 -0.000 0.000 0.253 188 D C -2.233 174.055 176.300 -0.020 0.000 1.288 188 D CA -1.960 52.028 54.000 -0.021 0.000 0.950 188 D CB 1.920 42.711 40.800 -0.016 0.000 1.197 188 D HN 0.109 nan 8.370 nan 0.000 0.550 189 P HA -0.031 nan 4.420 nan 0.000 0.244 189 P C 0.910 178.194 177.300 -0.027 0.000 1.211 189 P CA 0.606 63.689 63.100 -0.028 0.000 0.760 189 P CB -0.199 31.475 31.700 -0.043 0.000 0.961 190 T N -4.549 109.992 114.554 -0.023 0.000 3.086 190 T HA 0.202 4.552 4.350 -0.000 0.000 0.250 190 T C 0.670 175.362 174.700 -0.014 0.000 1.074 190 T CA -0.052 62.036 62.100 -0.020 0.000 0.988 190 T CB -0.064 68.793 68.868 -0.020 0.000 0.988 190 T HN 0.042 nan 8.240 nan 0.000 0.530 191 K N 1.373 121.767 120.400 -0.010 0.000 2.156 191 K HA 0.453 4.772 4.320 -0.000 0.000 0.254 191 K C -0.314 176.286 176.600 -0.001 0.000 0.950 191 K CA -0.887 55.397 56.287 -0.006 0.000 0.849 191 K CB 1.994 34.492 32.500 -0.003 0.000 1.100 191 K HN 0.069 nan 8.250 nan 0.000 0.434 192 K N 2.562 122.962 120.400 -0.001 0.000 2.355 192 K HA 0.058 4.378 4.320 -0.000 0.000 0.270 192 K C -0.146 176.462 176.600 0.014 0.000 1.003 192 K CA -0.133 56.156 56.287 0.002 0.000 0.957 192 K CB 0.626 33.123 32.500 -0.006 0.000 0.939 192 K HN 0.596 nan 8.250 nan 0.000 0.482 193 M N 3.431 123.044 119.600 0.021 0.000 2.184 193 M HA 0.024 4.504 4.480 -0.000 0.000 0.351 193 M C -0.744 175.577 176.300 0.036 0.000 1.395 193 M CA 0.398 55.726 55.300 0.047 0.000 1.117 193 M CB 0.668 33.298 32.600 0.050 0.000 1.708 193 M HN 0.561 nan 8.290 nan 0.000 0.468 194 S N 3.982 119.717 115.700 0.058 0.000 2.513 194 S HA 0.388 4.858 4.470 -0.000 0.000 0.299 194 S C 0.536 175.110 174.600 -0.044 0.000 1.087 194 S CA -0.818 57.386 58.200 0.008 0.000 1.012 194 S CB 1.631 64.842 63.200 0.019 0.000 1.044 194 S HN 0.927 nan 8.310 nan 0.000 0.485 195 K N 1.698 122.015 120.400 -0.138 0.000 2.281 195 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 195 K C 1.187 177.650 176.600 -0.230 0.000 1.046 195 K CA 1.510 57.623 56.287 -0.290 0.000 0.938 195 K CB -0.129 32.253 32.500 -0.197 0.000 0.737 195 K HN 0.688 nan 8.250 nan 0.000 0.458 196 S N 0.080 115.738 115.700 -0.072 0.000 2.601 196 S HA 0.060 4.530 4.470 -0.000 0.000 0.244 196 S C -0.043 174.600 174.600 0.071 0.000 1.001 196 S CA -0.717 57.480 58.200 -0.004 0.000 0.984 196 S CB 0.109 63.312 63.200 0.005 0.000 0.842 196 S HN 0.063 nan 8.310 nan 0.000 0.474 197 D N 3.167 123.653 120.400 0.142 0.000 2.458 197 D HA 0.139 4.779 4.640 -0.000 0.000 0.243 197 D C -1.566 174.842 176.300 0.180 0.000 1.146 197 D CA -1.251 52.847 54.000 0.163 0.000 0.877 197 D CB 1.508 42.439 40.800 0.219 0.000 1.176 197 D HN 0.077 nan 8.370 nan 0.000 0.461 198 P HA -0.055 nan 4.420 nan 0.000 0.223 198 P C 0.160 177.489 177.300 0.049 0.000 1.151 198 P CA 0.435 63.580 63.100 0.076 0.000 0.787 198 P CB 0.207 31.933 31.700 0.043 0.000 0.788 199 N N 0.358 119.068 118.700 0.016 0.000 2.462 199 N HA 0.103 4.843 4.740 -0.000 0.000 0.242 199 N C -1.793 173.588 175.510 -0.215 0.000 1.010 199 N CA -2.319 50.691 53.050 -0.065 0.000 0.939 199 N CB 0.920 39.370 38.487 -0.061 0.000 1.127 199 N HN -0.096 nan 8.380 nan 0.000 0.509 200 P HA -0.076 nan 4.420 nan 0.000 0.225 200 P C 0.689 177.561 177.300 -0.713 0.000 1.148 200 P CA 0.937 63.659 63.100 -0.630 0.000 0.779 200 P CB 0.425 31.974 31.700 -0.252 0.000 0.780 201 K N -0.352 119.817 120.400 -0.385 0.000 2.432 201 K HA 0.133 4.453 4.320 -0.000 0.000 0.196 201 K C 1.882 178.319 176.600 -0.272 0.000 1.038 201 K CA 0.781 56.903 56.287 -0.275 0.000 0.986 201 K CB -0.541 31.863 32.500 -0.159 0.000 0.782 201 K HN 0.098 nan 8.250 nan 0.000 0.485 202 A N 1.042 123.667 122.820 -0.325 0.000 2.066 202 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 202 A C 0.696 178.227 177.584 -0.089 0.000 1.157 202 A CA 0.832 52.772 52.037 -0.162 0.000 0.670 202 A CB -0.333 18.633 19.000 -0.056 0.000 0.804 202 A HN 0.335 nan 8.150 nan 0.000 0.453 203 Y N -3.532 116.748 120.300 -0.034 0.000 2.605 203 Y HA 0.780 5.330 4.550 -0.000 0.000 0.343 203 Y C -0.863 175.006 175.900 -0.051 0.000 1.036 203 Y CA -2.501 55.574 58.100 -0.041 0.000 1.065 203 Y CB 0.749 39.186 38.460 -0.040 0.000 1.288 203 Y HN -0.101 nan 8.280 nan 0.000 0.481 204 I N 2.405 123.085 120.570 0.184 0.000 2.378 204 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 204 I C 0.080 176.267 176.117 0.117 0.000 0.992 204 I CA -0.765 60.596 61.300 0.101 0.000 1.154 204 I CB 2.187 40.181 38.000 -0.009 0.000 1.315 204 I HN 0.905 nan 8.210 nan 0.000 0.448 205 T N 4.027 118.651 114.554 0.117 0.000 2.882 205 T HA 0.356 4.706 4.350 -0.000 0.000 0.287 205 T C 1.099 175.743 174.700 -0.094 0.000 1.014 205 T CA -0.639 61.453 62.100 -0.014 0.000 1.049 205 T CB 0.982 69.836 68.868 -0.024 0.000 1.001 205 T HN 0.484 nan 8.240 nan 0.000 0.525 206 L N 1.267 122.393 121.223 -0.162 0.000 2.456 206 L HA 0.117 4.457 4.340 -0.000 0.000 0.224 206 L C 1.704 178.432 176.870 -0.236 0.000 1.148 206 L CA 0.734 55.443 54.840 -0.218 0.000 0.825 206 L CB -0.509 41.398 42.059 -0.254 0.000 0.937 206 L HN 0.643 nan 8.230 nan 0.000 0.450 207 L N -1.197 119.897 121.223 -0.215 0.000 2.769 207 L HA 0.183 4.523 4.340 -0.000 0.000 0.240 207 L C -0.185 176.630 176.870 -0.092 0.000 1.163 207 L CA -0.403 54.313 54.840 -0.207 0.000 0.962 207 L CB -0.010 41.891 42.059 -0.264 0.000 1.258 207 L HN 0.040 nan 8.230 nan 0.000 0.513 208 D N 1.726 122.081 120.400 -0.075 0.000 2.424 208 D HA 0.081 4.721 4.640 -0.000 0.000 0.244 208 D C 0.064 176.340 176.300 -0.039 0.000 1.134 208 D CA 0.144 54.120 54.000 -0.039 0.000 0.881 208 D CB 0.966 41.745 40.800 -0.036 0.000 1.191 208 D HN 0.171 nan 8.370 nan 0.000 0.445 209 D N 0.086 120.473 120.400 -0.021 0.000 2.411 209 D HA 0.282 4.922 4.640 -0.000 0.000 0.251 209 D C 0.878 177.160 176.300 -0.030 0.000 1.201 209 D CA -0.645 53.345 54.000 -0.016 0.000 0.996 209 D CB 0.551 41.350 40.800 -0.001 0.000 1.101 209 D HN 0.195 nan 8.370 nan 0.000 0.504 210 A N 0.513 123.316 122.820 -0.029 0.000 1.908 210 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 210 A C 2.018 179.578 177.584 -0.039 0.000 1.181 210 A CA 2.249 54.263 52.037 -0.038 0.000 0.627 210 A CB -0.899 18.081 19.000 -0.033 0.000 0.818 210 A HN 0.717 nan 8.150 nan 0.000 0.445 211 K N -1.048 119.335 120.400 -0.030 0.000 2.097 211 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 211 K C 1.953 178.532 176.600 -0.035 0.000 1.049 211 K CA 1.809 58.079 56.287 -0.029 0.000 0.933 211 K CB -0.288 32.200 32.500 -0.021 0.000 0.717 211 K HN 0.450 nan 8.250 nan 0.000 0.442 212 T N 1.259 115.792 114.554 -0.034 0.000 2.777 212 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 212 T C 1.790 176.458 174.700 -0.053 0.000 1.040 212 T CA 1.369 63.445 62.100 -0.040 0.000 1.141 212 T CB -0.113 68.735 68.868 -0.032 0.000 0.868 212 T HN 0.175 nan 8.240 nan 0.000 0.444 213 I N 0.927 121.462 120.570 -0.058 0.000 2.226 213 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 213 I C 2.593 178.663 176.117 -0.078 0.000 1.100 213 I CA 1.339 62.595 61.300 -0.073 0.000 1.374 213 I CB -0.342 37.608 38.000 -0.083 0.000 1.057 213 I HN 0.310 nan 8.210 nan 0.000 0.413 214 E N 0.881 121.040 120.200 -0.068 0.000 2.051 214 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 214 E C 2.189 178.754 176.600 -0.057 0.000 0.991 214 E CA 1.297 57.658 56.400 -0.065 0.000 0.799 214 E CB -0.052 29.617 29.700 -0.051 0.000 0.748 214 E HN 0.393 nan 8.360 nan 0.000 0.449 215 K N 0.874 121.244 120.400 -0.051 0.000 2.032 215 K HA -0.176 4.143 4.320 -0.000 0.000 0.209 215 K C 2.100 178.665 176.600 -0.058 0.000 1.048 215 K CA 1.403 57.662 56.287 -0.048 0.000 0.927 215 K CB -0.045 32.428 32.500 -0.045 0.000 0.712 215 K HN -0.012 nan 8.250 nan 0.000 0.441 216 K N 0.271 120.629 120.400 -0.070 0.000 2.103 216 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 216 K C 2.030 178.584 176.600 -0.076 0.000 1.052 216 K CA 0.799 57.037 56.287 -0.082 0.000 0.945 216 K CB 0.047 32.489 32.500 -0.098 0.000 0.722 216 K HN 0.065 nan 8.250 nan 0.000 0.443 217 I N 1.356 121.878 120.570 -0.081 0.000 2.286 217 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 217 I C 1.806 177.883 176.117 -0.066 0.000 1.104 217 I CA 1.331 62.578 61.300 -0.088 0.000 1.397 217 I CB -0.534 37.391 38.000 -0.125 0.000 1.072 217 I HN 0.008 nan 8.210 nan 0.000 0.417 218 K N 1.002 121.370 120.400 -0.053 0.000 2.097 218 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 218 K C 2.140 178.730 176.600 -0.016 0.000 1.049 218 K CA 1.016 57.288 56.287 -0.026 0.000 0.933 218 K CB -0.501 31.986 32.500 -0.020 0.000 0.717 218 K HN 0.114 nan 8.250 nan 0.000 0.442 219 S N 0.535 116.217 115.700 -0.030 0.000 2.522 219 S HA 0.144 4.613 4.470 -0.000 0.000 0.227 219 S C 0.535 175.117 174.600 -0.030 0.000 0.986 219 S CA 0.198 58.381 58.200 -0.028 0.000 0.929 219 S CB -0.165 63.011 63.200 -0.040 0.000 0.769 219 S HN 0.375 nan 8.310 nan 0.000 0.529 220 A N 2.085 124.883 122.820 -0.037 0.000 2.566 220 A HA 0.261 4.581 4.320 -0.000 0.000 0.245 220 A C 0.447 178.011 177.584 -0.033 0.000 1.056 220 A CA -0.059 51.954 52.037 -0.040 0.000 0.757 220 A CB -0.104 18.868 19.000 -0.046 0.000 0.979 220 A HN 0.179 nan 8.150 nan 0.000 0.508 221 V N 4.013 123.908 119.914 -0.033 0.000 2.599 221 V HA 0.225 4.345 4.120 -0.000 0.000 0.300 221 V C 1.343 177.410 176.094 -0.044 0.000 1.034 221 V CA 1.126 63.410 62.300 -0.027 0.000 1.115 221 V CB 0.300 32.107 31.823 -0.026 0.000 0.934 221 V HN 1.257 nan 8.190 nan 0.000 0.485 222 T N 1.916 116.452 114.554 -0.030 0.000 1.672 222 T HA 0.632 4.982 4.350 -0.000 0.000 0.180 222 T C -0.540 174.162 174.700 0.003 0.000 0.699 222 T CA 0.101 62.158 62.100 -0.073 0.000 1.153 222 T CB 1.125 69.890 68.868 -0.172 0.000 3.217 222 T HN 0.706 nan 8.240 nan 0.000 0.426 223 D N -0.672 119.796 120.400 0.113 0.000 2.759 223 D HA 0.442 5.082 4.640 -0.000 0.000 0.321 223 D C 0.172 176.576 176.300 0.174 0.000 1.267 223 D CA -0.157 53.913 54.000 0.117 0.000 0.933 223 D CB 0.688 41.536 40.800 0.080 0.000 1.431 223 D HN 0.511 nan 8.370 nan 0.000 0.504 224 S N -1.896 113.855 115.700 0.086 0.000 2.577 224 S HA 0.043 4.513 4.470 -0.000 0.000 0.219 224 S C 0.934 175.530 174.600 -0.006 0.000 0.962 224 S CA -0.210 58.011 58.200 0.036 0.000 0.921 224 S CB -0.253 62.955 63.200 0.013 0.000 0.789 224 S HN 0.551 nan 8.310 nan 0.000 0.497 225 E N 1.649 121.865 120.200 0.027 0.000 2.489 225 E HA 0.129 4.479 4.350 -0.000 0.000 0.193 225 E C 1.357 177.893 176.600 -0.106 0.000 1.057 225 E CA 0.310 56.703 56.400 -0.011 0.000 0.866 225 E CB -0.707 29.011 29.700 0.029 0.000 0.916 225 E HN 0.681 nan 8.360 nan 0.000 0.500 226 G N 1.660 110.258 108.800 -0.337 0.000 2.393 226 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.304 226 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.304 226 G C 0.191 174.810 174.900 -0.467 0.000 0.977 226 G CA 1.312 45.899 45.100 -0.855 0.000 0.803 226 G HN 0.297 nan 8.290 nan 0.000 0.511 227 T N 0.224 114.740 114.554 -0.063 0.000 2.797 227 T HA 0.545 4.895 4.350 -0.000 0.000 0.279 227 T C 0.610 175.408 174.700 0.164 0.000 0.991 227 T CA -0.528 61.602 62.100 0.049 0.000 0.979 227 T CB 1.609 70.487 68.868 0.016 0.000 0.943 227 T HN 0.192 nan 8.240 nan 0.000 0.444 228 I N 4.188 124.792 120.570 0.057 0.000 2.241 228 I HA 0.348 4.518 4.170 -0.000 0.000 0.294 228 I C 0.574 176.628 176.117 -0.105 0.000 1.145 228 I CA -0.132 61.081 61.300 -0.144 0.000 1.261 228 I CB -0.192 37.591 38.000 -0.361 0.000 1.475 228 I HN 0.300 nan 8.210 nan 0.000 0.533 229 R N 5.131 125.588 120.500 -0.072 0.000 2.651 229 R HA 0.292 4.632 4.340 -0.000 0.000 0.278 229 R C -1.605 174.696 176.300 0.001 0.000 1.010 229 R CA -0.735 55.358 56.100 -0.012 0.000 0.896 229 R CB 2.092 32.396 30.300 0.006 0.000 1.211 229 R HN 0.307 nan 8.270 nan 0.000 0.456 230 Y N 3.395 123.664 120.300 -0.052 0.000 2.402 230 Y HA 0.176 4.726 4.550 -0.000 0.000 0.333 230 Y C -0.581 175.304 175.900 -0.025 0.000 1.076 230 Y CA 0.864 58.941 58.100 -0.038 0.000 1.299 230 Y CB 0.751 39.196 38.460 -0.025 0.000 1.197 230 Y HN 0.578 nan 8.280 nan 0.000 0.517 231 D N 6.255 126.432 120.400 -0.372 0.000 2.491 231 D HA 0.016 4.656 4.640 -0.000 0.000 0.232 231 D C 0.297 176.394 176.300 -0.338 0.000 1.334 231 D CA -0.291 53.591 54.000 -0.196 0.000 0.909 231 D CB 0.686 41.434 40.800 -0.086 0.000 1.513 231 D HN 0.749 nan 8.370 nan 0.000 0.514 232 K N 1.657 121.818 120.400 -0.399 0.000 2.059 232 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 232 K C 1.448 177.958 176.600 -0.150 0.000 1.050 232 K CA 1.309 57.417 56.287 -0.297 0.000 0.927 232 K CB 0.321 32.760 32.500 -0.101 0.000 0.714 232 K HN 0.209 nan 8.250 nan 0.000 0.447 233 E N -0.073 120.077 120.200 -0.085 0.000 2.028 233 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 233 E C 1.929 178.494 176.600 -0.060 0.000 0.988 233 E CA 1.428 57.796 56.400 -0.053 0.000 0.799 233 E CB -0.227 29.457 29.700 -0.026 0.000 0.755 233 E HN 0.462 nan 8.360 nan 0.000 0.447 234 A N 0.748 123.529 122.820 -0.065 0.000 1.898 234 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 234 A C 0.985 178.528 177.584 -0.068 0.000 1.183 234 A CA 0.879 52.883 52.037 -0.054 0.000 0.622 234 A CB 0.094 19.070 19.000 -0.040 0.000 0.824 234 A HN 0.022 nan 8.150 nan 0.000 0.444 235 K N -0.157 120.176 120.400 -0.112 0.000 2.762 235 K HA 0.231 4.551 4.320 -0.000 0.000 0.180 235 K C -2.393 174.093 176.600 -0.190 0.000 1.067 235 K CA -1.662 54.547 56.287 -0.129 0.000 0.973 235 K CB 1.699 34.121 32.500 -0.131 0.000 1.290 235 K HN 0.183 nan 8.250 nan 0.000 0.604 236 P HA -0.191 nan 4.420 nan 0.000 0.216 236 P C 1.406 178.625 177.300 -0.136 0.000 1.153 236 P CA 1.347 64.359 63.100 -0.148 0.000 0.848 236 P CB 0.303 31.949 31.700 -0.090 0.000 0.787 237 G N 0.917 109.650 108.800 -0.113 0.000 2.480 237 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 237 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 237 G C 1.616 176.441 174.900 -0.124 0.000 1.200 237 G CA 0.587 45.626 45.100 -0.102 0.000 0.782 237 G HN 0.126 nan 8.290 nan 0.000 0.554 238 I N 1.408 121.862 120.570 -0.194 0.000 2.286 238 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 238 I C 2.916 178.942 176.117 -0.151 0.000 1.115 238 I CA 1.153 62.313 61.300 -0.233 0.000 1.392 238 I CB -0.965 36.817 38.000 -0.363 0.000 1.065 238 I HN 0.114 nan 8.210 nan 0.000 0.418 239 S N 1.065 116.620 115.700 -0.242 0.000 2.368 239 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 239 S C 1.797 176.378 174.600 -0.031 0.000 1.030 239 S CA 1.683 59.656 58.200 -0.378 0.000 0.999 239 S CB -0.395 62.242 63.200 -0.938 0.000 0.844 239 S HN 0.469 nan 8.310 nan 0.000 0.459 240 N N 1.537 120.216 118.700 -0.036 0.000 2.142 240 N HA 0.015 4.755 4.740 -0.000 0.000 0.186 240 N C 1.529 177.097 175.510 0.097 0.000 1.023 240 N CA 1.093 54.174 53.050 0.051 0.000 0.852 240 N CB -0.446 38.044 38.487 0.005 0.000 0.998 240 N HN 0.339 nan 8.380 nan 0.000 0.424 241 L N -0.061 121.219 121.223 0.095 0.000 2.083 241 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 241 L C 2.259 179.308 176.870 0.299 0.000 1.083 241 L CA 0.707 55.645 54.840 0.165 0.000 0.752 241 L CB -0.400 41.798 42.059 0.231 0.000 0.899 241 L HN 0.244 nan 8.230 nan 0.000 0.433 242 L N -0.403 121.017 121.223 0.327 0.000 2.093 242 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 242 L C 2.157 179.191 176.870 0.273 0.000 1.085 242 L CA 1.484 56.535 54.840 0.353 0.000 0.755 242 L CB -0.466 41.765 42.059 0.287 0.000 0.904 242 L HN 0.378 nan 8.230 nan 0.000 0.435 243 N N -0.103 118.747 118.700 0.249 0.000 2.142 243 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 243 N C 1.903 177.498 175.510 0.141 0.000 1.023 243 N CA 0.985 54.138 53.050 0.171 0.000 0.852 243 N CB 0.006 38.596 38.487 0.171 0.000 0.998 243 N HN 0.259 nan 8.380 nan 0.000 0.424 244 I N 0.025 120.677 120.570 0.138 0.000 2.252 244 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 244 I C 2.052 178.249 176.117 0.134 0.000 1.102 244 I CA 1.148 62.506 61.300 0.096 0.000 1.385 244 I CB -0.341 37.685 38.000 0.042 0.000 1.064 244 I HN 0.256 nan 8.210 nan 0.000 0.414 245 Y N 0.638 120.950 120.300 0.021 0.000 2.145 245 Y HA -0.347 4.203 4.550 -0.000 0.000 0.286 245 Y C 3.047 178.976 175.900 0.047 0.000 1.145 245 Y CA 1.604 59.708 58.100 0.008 0.000 1.148 245 Y CB 0.062 38.528 38.460 0.010 0.000 0.981 245 Y HN 0.130 nan 8.280 nan 0.000 0.507 246 S N -0.715 115.149 115.700 0.273 0.000 2.348 246 S HA -0.224 4.246 4.470 -0.000 0.000 0.221 246 S C 2.073 176.749 174.600 0.126 0.000 1.033 246 S CA 2.234 60.525 58.200 0.151 0.000 1.010 246 S CB -0.892 62.353 63.200 0.075 0.000 0.891 246 S HN 0.731 nan 8.310 nan 0.000 0.442 247 T N 0.443 115.061 114.554 0.108 0.000 2.821 247 T HA 0.058 4.408 4.350 -0.000 0.000 0.267 247 T C 1.870 176.628 174.700 0.097 0.000 1.046 247 T CA 1.286 63.433 62.100 0.077 0.000 1.139 247 T CB -0.573 68.326 68.868 0.053 0.000 0.871 247 T HN 0.409 nan 8.240 nan 0.000 0.454 248 L N 1.613 122.906 121.223 0.117 0.000 2.209 248 L HA 0.081 4.421 4.340 -0.000 0.000 0.207 248 L C 3.100 180.031 176.870 0.101 0.000 1.094 248 L CA 1.229 56.131 54.840 0.104 0.000 0.790 248 L CB -0.475 41.611 42.059 0.045 0.000 0.932 248 L HN 0.485 nan 8.230 nan 0.000 0.447 249 S N -1.076 114.714 115.700 0.150 0.000 2.458 249 S HA 0.127 4.597 4.470 -0.000 0.000 0.223 249 S C 1.634 176.308 174.600 0.124 0.000 1.019 249 S CA 0.551 58.850 58.200 0.164 0.000 0.937 249 S CB 0.585 63.979 63.200 0.322 0.000 0.788 249 S HN 0.476 nan 8.310 nan 0.000 0.511 250 G N 0.606 109.470 108.800 0.107 0.000 2.175 250 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 250 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 250 G C -0.183 174.755 174.900 0.064 0.000 0.982 250 G CA 0.090 45.233 45.100 0.073 0.000 0.641 250 G HN 0.610 nan 8.290 nan 0.000 0.527 251 Q N 1.112 120.960 119.800 0.080 0.000 2.243 251 Q HA 0.553 4.893 4.340 -0.000 0.000 0.252 251 Q C 0.880 176.895 176.000 0.025 0.000 0.909 251 Q CA 0.174 56.005 55.803 0.047 0.000 0.922 251 Q CB 1.493 30.255 28.738 0.040 0.000 1.215 251 Q HN 0.625 nan 8.270 nan 0.000 0.427 252 S N 2.018 117.722 115.700 0.007 0.000 2.589 252 S HA 0.105 4.575 4.470 -0.000 0.000 0.265 252 S C 1.198 175.786 174.600 -0.019 0.000 1.342 252 S CA -0.613 57.582 58.200 -0.009 0.000 1.005 252 S CB 0.502 63.694 63.200 -0.013 0.000 0.909 252 S HN 0.607 nan 8.310 nan 0.000 0.555 253 I N 0.969 121.516 120.570 -0.037 0.000 2.394 253 I HA -0.097 4.073 4.170 -0.000 0.000 0.251 253 I C 2.649 178.755 176.117 -0.019 0.000 1.136 253 I CA 1.394 62.672 61.300 -0.037 0.000 1.425 253 I CB -1.331 36.605 38.000 -0.106 0.000 1.079 253 I HN 0.830 nan 8.210 nan 0.000 0.425 254 E N 0.713 120.899 120.200 -0.024 0.000 2.047 254 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 254 E C 2.027 178.624 176.600 -0.004 0.000 0.987 254 E CA 1.085 57.479 56.400 -0.010 0.000 0.799 254 E CB 0.056 29.748 29.700 -0.014 0.000 0.752 254 E HN 0.467 nan 8.360 nan 0.000 0.449 255 E N 0.423 120.619 120.200 -0.008 0.000 2.049 255 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 255 E C 2.271 178.869 176.600 -0.003 0.000 1.007 255 E CA 1.097 57.492 56.400 -0.007 0.000 0.809 255 E CB -0.076 29.620 29.700 -0.007 0.000 0.749 255 E HN 0.208 nan 8.360 nan 0.000 0.450 256 L N 0.576 121.796 121.223 -0.005 0.000 2.083 256 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 256 L C 2.310 179.260 176.870 0.133 0.000 1.083 256 L CA 1.173 56.035 54.840 0.037 0.000 0.752 256 L CB -0.371 41.637 42.059 -0.085 0.000 0.899 256 L HN 0.139 nan 8.230 nan 0.000 0.433 257 E N -0.142 120.092 120.200 0.055 0.000 2.106 257 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 257 E C 2.365 178.996 176.600 0.052 0.000 0.984 257 E CA 0.816 57.245 56.400 0.050 0.000 0.806 257 E CB -0.009 29.705 29.700 0.024 0.000 0.750 257 E HN 0.396 nan 8.360 nan 0.000 0.458 258 R N 0.763 121.277 120.500 0.024 0.000 2.070 258 R HA -0.180 4.160 4.340 -0.000 0.000 0.233 258 R C 2.559 178.844 176.300 -0.025 0.000 1.137 258 R CA 1.641 57.741 56.100 0.000 0.000 0.945 258 R CB -0.306 29.988 30.300 -0.010 0.000 0.845 258 R HN 0.186 nan 8.270 nan 0.000 0.430 259 Q N -0.022 119.747 119.800 -0.052 0.000 2.152 259 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 259 Q C 0.593 176.385 176.000 -0.346 0.000 0.985 259 Q CA 1.748 57.431 55.803 -0.200 0.000 0.863 259 Q CB -0.007 28.580 28.738 -0.253 0.000 0.904 259 Q HN 0.458 nan 8.270 nan 0.000 0.422 260 Y N 0.675 120.985 120.300 0.016 0.000 2.532 260 Y HA 0.280 4.830 4.550 -0.000 0.000 0.283 260 Y C -0.169 175.733 175.900 0.003 0.000 1.181 260 Y CA -0.394 57.726 58.100 0.032 0.000 1.256 260 Y CB 0.300 38.783 38.460 0.039 0.000 1.112 260 Y HN 0.122 nan 8.280 nan 0.000 0.521 261 E N 0.169 120.402 120.200 0.055 0.000 2.465 261 E HA 0.172 4.522 4.350 -0.000 0.000 0.260 261 E C 1.281 177.900 176.600 0.031 0.000 0.980 261 E CA 1.044 57.465 56.400 0.034 0.000 0.927 261 E CB 0.237 29.941 29.700 0.007 0.000 0.934 261 E HN 0.626 nan 8.360 nan 0.000 0.459 262 G N 3.694 112.511 108.800 0.027 0.000 2.220 262 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.269 262 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.269 262 G C 0.157 175.078 174.900 0.036 0.000 0.977 262 G CA 0.696 45.807 45.100 0.018 0.000 0.634 262 G HN 0.485 nan 8.290 nan 0.000 0.539 263 K N 0.540 120.990 120.400 0.084 0.000 2.098 263 K HA 0.551 4.871 4.320 -0.000 0.000 0.257 263 K C 0.913 177.583 176.600 0.116 0.000 0.999 263 K CA -0.023 56.347 56.287 0.138 0.000 0.924 263 K CB 1.218 33.880 32.500 0.270 0.000 1.028 263 K HN 0.227 nan 8.250 nan 0.000 0.466 264 G N -0.127 108.741 108.800 0.113 0.000 2.521 264 G HA2 0.171 4.131 3.960 -0.000 0.000 0.323 264 G HA3 0.171 4.131 3.960 -0.000 0.000 0.323 264 G C 0.329 175.365 174.900 0.228 0.000 1.211 264 G CA -0.449 44.671 45.100 0.033 0.000 0.979 264 G HN 0.716 nan 8.290 nan 0.000 0.490 265 Y N 0.245 120.589 120.300 0.075 0.000 2.274 265 Y HA -0.150 4.400 4.550 -0.000 0.000 0.290 265 Y C 2.888 178.882 175.900 0.157 0.000 1.145 265 Y CA 0.332 58.503 58.100 0.119 0.000 1.203 265 Y CB 0.010 38.514 38.460 0.074 0.000 0.984 265 Y HN 0.603 nan 8.280 nan 0.000 0.533 266 G N 0.019 108.972 108.800 0.255 0.000 2.480 266 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 266 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 266 G C 1.769 176.771 174.900 0.169 0.000 1.200 266 G CA 1.223 46.423 45.100 0.168 0.000 0.782 266 G HN 0.319 nan 8.290 nan 0.000 0.554 267 V N 0.080 120.119 119.914 0.208 0.000 2.343 267 V HA -0.093 4.027 4.120 -0.000 0.000 0.247 267 V C 2.365 178.636 176.094 0.295 0.000 1.051 267 V CA 2.319 64.761 62.300 0.236 0.000 1.036 267 V CB -0.475 31.509 31.823 0.268 0.000 0.654 267 V HN 0.343 nan 8.190 nan 0.000 0.451 268 F N 1.392 121.425 119.950 0.139 0.000 2.095 268 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 268 F C 2.315 178.091 175.800 -0.040 0.000 1.104 268 F CA 2.351 60.288 58.000 -0.105 0.000 1.232 268 F CB -0.351 38.495 39.000 -0.257 0.000 0.987 268 F HN 0.117 nan 8.300 nan 0.000 0.475 269 K N 0.018 120.391 120.400 -0.045 0.000 2.103 269 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 269 K C 2.322 178.819 176.600 -0.172 0.000 1.052 269 K CA 0.970 57.149 56.287 -0.179 0.000 0.945 269 K CB -0.483 32.002 32.500 -0.026 0.000 0.722 269 K HN 0.340 nan 8.250 nan 0.000 0.443 270 A N 2.106 124.890 122.820 -0.061 0.000 1.877 270 A HA -0.213 4.106 4.320 -0.000 0.000 0.216 270 A C 1.606 179.134 177.584 -0.092 0.000 1.186 270 A CA 1.939 53.948 52.037 -0.048 0.000 0.620 270 A CB -0.441 18.570 19.000 0.018 0.000 0.822 270 A HN 0.164 nan 8.150 nan 0.000 0.443 271 D N -0.417 119.941 120.400 -0.070 0.000 2.097 271 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 271 D C 1.851 177.934 176.300 -0.362 0.000 0.989 271 D CA 1.294 55.248 54.000 -0.078 0.000 0.827 271 D CB -0.495 40.421 40.800 0.193 0.000 0.966 271 D HN 0.328 nan 8.370 nan 0.000 0.456 272 L N 1.157 122.017 121.223 -0.606 0.000 2.017 272 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 272 L C 2.129 178.709 176.870 -0.482 0.000 1.073 272 L CA 1.867 56.199 54.840 -0.847 0.000 0.745 272 L CB -1.023 40.530 42.059 -0.844 0.000 0.894 272 L HN -0.010 nan 8.230 nan 0.000 0.432 273 A N -1.028 121.597 122.820 -0.324 0.000 1.948 273 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 273 A C 2.269 179.740 177.584 -0.189 0.000 1.177 273 A CA 1.945 53.853 52.037 -0.215 0.000 0.636 273 A CB -0.692 18.218 19.000 -0.150 0.000 0.815 273 A HN 0.623 nan 8.150 nan 0.000 0.449 274 Q N -0.374 119.313 119.800 -0.188 0.000 2.172 274 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 274 Q C 1.787 177.690 176.000 -0.161 0.000 0.964 274 Q CA 1.789 57.508 55.803 -0.139 0.000 0.855 274 Q CB -0.496 28.183 28.738 -0.098 0.000 0.918 274 Q HN 0.316 nan 8.270 nan 0.000 0.444 275 V N -0.463 119.302 119.914 -0.248 0.000 2.358 275 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 275 V C 2.203 178.181 176.094 -0.194 0.000 1.047 275 V CA 1.561 63.717 62.300 -0.240 0.000 1.035 275 V CB -0.449 31.116 31.823 -0.431 0.000 0.658 275 V HN 0.254 nan 8.190 nan 0.000 0.452 276 V N -0.171 119.612 119.914 -0.219 0.000 2.343 276 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 276 V C 2.183 178.187 176.094 -0.151 0.000 1.051 276 V CA 2.225 64.418 62.300 -0.178 0.000 1.036 276 V CB -0.533 31.187 31.823 -0.173 0.000 0.654 276 V HN 0.433 nan 8.190 nan 0.000 0.451 277 I N -0.095 120.397 120.570 -0.130 0.000 2.163 277 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 277 I C 2.558 178.621 176.117 -0.089 0.000 1.085 277 I CA 1.778 63.018 61.300 -0.100 0.000 1.347 277 I CB -0.372 37.579 38.000 -0.082 0.000 1.044 277 I HN 0.343 nan 8.210 nan 0.000 0.408 278 E N -0.130 120.018 120.200 -0.087 0.000 2.118 278 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 278 E C 2.105 178.663 176.600 -0.069 0.000 0.992 278 E CA 1.906 58.267 56.400 -0.064 0.000 0.804 278 E CB -0.083 29.584 29.700 -0.055 0.000 0.741 278 E HN 0.501 nan 8.360 nan 0.000 0.458 279 T N 0.807 115.300 114.554 -0.102 0.000 2.770 279 T HA -0.024 4.325 4.350 -0.000 0.000 0.263 279 T C 1.869 176.466 174.700 -0.172 0.000 1.039 279 T CA 0.649 62.670 62.100 -0.132 0.000 1.142 279 T CB -0.026 68.730 68.868 -0.187 0.000 0.868 279 T HN 0.084 nan 8.240 nan 0.000 0.435 280 L N 0.428 121.544 121.223 -0.178 0.000 2.179 280 L HA 0.128 4.468 4.340 -0.000 0.000 0.208 280 L C 2.812 179.619 176.870 -0.106 0.000 1.096 280 L CA 0.690 55.422 54.840 -0.180 0.000 0.779 280 L CB -0.489 41.463 42.059 -0.179 0.000 0.922 280 L HN 0.160 nan 8.230 nan 0.000 0.443 281 R N 0.810 121.268 120.500 -0.070 0.000 2.094 281 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 281 R C -0.464 175.835 176.300 -0.002 0.000 1.137 281 R CA 2.012 58.097 56.100 -0.026 0.000 0.943 281 R CB -1.024 29.265 30.300 -0.019 0.000 0.850 281 R HN 0.241 nan 8.270 nan 0.000 0.433 282 P HA -0.116 nan 4.420 nan 0.000 0.217 282 P C 1.382 178.702 177.300 0.034 0.000 1.151 282 P CA 1.305 64.415 63.100 0.017 0.000 0.828 282 P CB -0.115 31.592 31.700 0.012 0.000 0.788 283 I N 0.001 120.570 120.570 -0.000 0.000 2.127 283 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 283 I C 2.735 178.878 176.117 0.044 0.000 1.075 283 I CA 1.716 63.023 61.300 0.011 0.000 1.334 283 I CB -0.867 37.085 38.000 -0.081 0.000 1.040 283 I HN -0.036 nan 8.210 nan 0.000 0.405 284 Q N 0.301 120.100 119.800 -0.003 0.000 2.135 284 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 284 Q C 2.120 178.214 176.000 0.156 0.000 0.981 284 Q CA 1.276 57.089 55.803 0.015 0.000 0.856 284 Q CB -0.113 28.632 28.738 0.011 0.000 0.902 284 Q HN 0.476 nan 8.270 nan 0.000 0.425 285 E N 0.805 121.103 120.200 0.164 0.000 2.072 285 E HA -0.141 4.208 4.350 -0.000 0.000 0.191 285 E C 1.908 178.622 176.600 0.190 0.000 0.985 285 E CA 1.061 57.579 56.400 0.196 0.000 0.801 285 E CB -0.223 29.541 29.700 0.106 0.000 0.750 285 E HN 0.366 nan 8.360 nan 0.000 0.452 286 R N -0.135 120.462 120.500 0.162 0.000 2.092 286 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 286 R C 2.410 178.907 176.300 0.327 0.000 1.119 286 R CA 1.149 57.362 56.100 0.188 0.000 0.970 286 R CB -0.528 29.896 30.300 0.208 0.000 0.864 286 R HN 0.232 nan 8.270 nan 0.000 0.440 287 Y N 1.334 121.723 120.300 0.148 0.000 2.097 287 Y HA -0.315 4.234 4.550 -0.000 0.000 0.282 287 Y C 1.985 177.926 175.900 0.067 0.000 1.152 287 Y CA 1.997 60.144 58.100 0.078 0.000 1.136 287 Y CB -0.455 37.923 38.460 -0.137 0.000 0.975 287 Y HN 0.140 nan 8.280 nan 0.000 0.498 288 H N -2.272 116.858 119.070 0.101 0.000 2.387 288 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 288 H C 2.050 177.353 175.328 -0.042 0.000 1.090 288 H CA 1.696 57.721 56.048 -0.038 0.000 1.332 288 H CB -0.366 29.451 29.762 0.091 0.000 1.386 288 H HN 0.535 nan 8.280 nan 0.000 0.516 289 H N -0.564 118.529 119.070 0.038 0.000 2.290 289 H HA -0.206 4.350 4.556 -0.000 0.000 0.298 289 H C 1.731 176.989 175.328 -0.116 0.000 1.087 289 H CA 2.056 58.053 56.048 -0.085 0.000 1.291 289 H CB -0.353 29.298 29.762 -0.184 0.000 1.369 289 H HN 0.403 nan 8.280 nan 0.000 0.492 290 W N -0.121 121.189 121.300 0.017 0.000 2.358 290 W HA -0.202 4.458 4.660 -0.000 0.000 0.303 290 W C 2.359 178.777 176.519 -0.168 0.000 1.208 290 W CA 0.590 57.896 57.345 -0.065 0.000 1.274 290 W CB -0.103 29.343 29.460 -0.024 0.000 1.138 290 W HN 0.258 nan 8.180 nan 0.000 0.515 291 M N -0.095 119.474 119.600 -0.051 0.000 2.279 291 M HA -0.160 4.320 4.480 -0.000 0.000 0.264 291 M C 1.063 177.320 176.300 -0.072 0.000 1.062 291 M CA 1.638 56.856 55.300 -0.137 0.000 1.099 291 M CB -1.131 31.276 32.600 -0.322 0.000 1.394 291 M HN 0.154 nan 8.290 nan 0.000 0.426 292 E N -0.747 119.397 120.200 -0.093 0.000 2.474 292 E HA 0.087 4.437 4.350 -0.000 0.000 0.195 292 E C 0.207 176.729 176.600 -0.130 0.000 1.039 292 E CA -0.236 56.104 56.400 -0.101 0.000 0.881 292 E CB 0.528 30.160 29.700 -0.113 0.000 0.970 292 E HN 0.102 nan 8.360 nan 0.000 0.486 293 S N 0.101 115.726 115.700 -0.126 0.000 2.565 293 S HA 0.140 4.610 4.470 -0.000 0.000 0.290 293 S C 0.728 175.322 174.600 -0.010 0.000 1.150 293 S CA -0.547 57.580 58.200 -0.121 0.000 1.058 293 S CB 1.160 64.238 63.200 -0.204 0.000 1.032 293 S HN 0.090 nan 8.310 nan 0.000 0.510 294 E N 1.513 121.704 120.200 -0.014 0.000 2.347 294 E HA -0.068 4.282 4.350 -0.000 0.000 0.196 294 E C 1.018 177.658 176.600 0.067 0.000 1.008 294 E CA 0.442 56.854 56.400 0.021 0.000 0.852 294 E CB 0.161 29.865 29.700 0.007 0.000 0.783 294 E HN 0.560 nan 8.360 nan 0.000 0.505 295 E N 0.651 120.909 120.200 0.097 0.000 2.204 295 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 295 E C 1.968 178.755 176.600 0.313 0.000 0.989 295 E CA 0.330 56.846 56.400 0.193 0.000 0.824 295 E CB -0.150 29.671 29.700 0.202 0.000 0.756 295 E HN 0.187 nan 8.360 nan 0.000 0.477 296 L N 1.850 123.277 121.223 0.340 0.000 2.042 296 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 296 L C 1.548 178.469 176.870 0.086 0.000 1.076 296 L CA 1.907 56.886 54.840 0.233 0.000 0.749 296 L CB -0.510 41.661 42.059 0.186 0.000 0.893 296 L HN -0.054 nan 8.230 nan 0.000 0.432 297 D N -0.913 119.534 120.400 0.078 0.000 2.144 297 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 297 D C 2.348 178.675 176.300 0.044 0.000 0.978 297 D CA 0.902 54.927 54.000 0.042 0.000 0.833 297 D CB 0.070 40.890 40.800 0.034 0.000 0.961 297 D HN 0.321 nan 8.370 nan 0.000 0.470 298 R N 0.164 120.704 120.500 0.066 0.000 2.075 298 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 298 R C 2.429 178.760 176.300 0.052 0.000 1.126 298 R CA 0.508 56.644 56.100 0.060 0.000 0.963 298 R CB -0.228 30.117 30.300 0.075 0.000 0.858 298 R HN 0.012 nan 8.270 nan 0.000 0.435 299 V N 1.177 121.126 119.914 0.059 0.000 2.295 299 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 299 V C 2.188 178.278 176.094 -0.006 0.000 1.049 299 V CA 1.712 64.022 62.300 0.018 0.000 1.024 299 V CB -0.351 31.445 31.823 -0.044 0.000 0.648 299 V HN 0.310 nan 8.190 nan 0.000 0.447 300 L N -0.465 120.753 121.223 -0.009 0.000 2.093 300 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 300 L C 2.332 179.221 176.870 0.031 0.000 1.085 300 L CA 1.312 56.154 54.840 0.002 0.000 0.755 300 L CB -0.702 41.353 42.059 -0.006 0.000 0.904 300 L HN 0.335 nan 8.230 nan 0.000 0.435 301 D N 0.304 120.720 120.400 0.026 0.000 2.084 301 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 301 D C 2.134 178.448 176.300 0.024 0.000 0.990 301 D CA 1.270 55.286 54.000 0.027 0.000 0.826 301 D CB -0.066 40.748 40.800 0.024 0.000 0.971 301 D HN 0.344 nan 8.370 nan 0.000 0.453 302 E N 0.010 120.222 120.200 0.019 0.000 2.110 302 E HA -0.098 4.251 4.350 -0.000 0.000 0.193 302 E C 2.155 178.757 176.600 0.004 0.000 0.988 302 E CA 1.001 57.407 56.400 0.010 0.000 0.804 302 E CB -0.209 29.497 29.700 0.009 0.000 0.745 302 E HN 0.289 nan 8.360 nan 0.000 0.458 303 G N 1.254 110.063 108.800 0.015 0.000 2.402 303 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 303 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 303 G C 1.712 176.621 174.900 0.015 0.000 1.162 303 G CA 0.787 45.903 45.100 0.026 0.000 0.777 303 G HN 0.336 nan 8.290 nan 0.000 0.539 304 A N 0.746 123.602 122.820 0.061 0.000 1.902 304 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 304 A C 2.113 179.679 177.584 -0.030 0.000 1.181 304 A CA 2.061 54.116 52.037 0.030 0.000 0.623 304 A CB -0.497 18.550 19.000 0.078 0.000 0.818 304 A HN 0.481 nan 8.150 nan 0.000 0.443 305 E N -0.256 119.939 120.200 -0.008 0.000 2.049 305 E HA -0.303 4.047 4.350 -0.000 0.000 0.198 305 E C 2.051 178.640 176.600 -0.018 0.000 1.007 305 E CA 1.864 58.258 56.400 -0.010 0.000 0.809 305 E CB -0.097 29.603 29.700 -0.001 0.000 0.749 305 E HN 0.466 nan 8.360 nan 0.000 0.450 306 K N 0.535 120.923 120.400 -0.020 0.000 2.025 306 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 306 K C 1.800 178.414 176.600 0.023 0.000 1.049 306 K CA 1.603 57.893 56.287 0.006 0.000 0.933 306 K CB -0.558 31.947 32.500 0.008 0.000 0.714 306 K HN 0.183 nan 8.250 nan 0.000 0.438 307 A N 1.053 123.823 122.820 -0.083 0.000 1.902 307 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 307 A C 2.057 179.608 177.584 -0.054 0.000 1.181 307 A CA 1.797 53.744 52.037 -0.151 0.000 0.623 307 A CB -0.760 17.652 19.000 -0.980 0.000 0.818 307 A HN 0.437 nan 8.150 nan 0.000 0.443 308 N N -0.349 118.308 118.700 -0.073 0.000 2.120 308 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 308 N C 1.928 177.414 175.510 -0.041 0.000 1.024 308 N CA 1.178 54.206 53.050 -0.037 0.000 0.852 308 N CB -0.339 38.136 38.487 -0.020 0.000 1.003 308 N HN 0.493 nan 8.380 nan 0.000 0.424 309 R N 0.362 120.847 120.500 -0.025 0.000 2.083 309 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 309 R C 2.182 178.457 176.300 -0.042 0.000 1.137 309 R CA 1.081 57.167 56.100 -0.023 0.000 0.951 309 R CB -0.342 29.956 30.300 -0.003 0.000 0.851 309 R HN 0.072 nan 8.270 nan 0.000 0.434 310 V N 0.497 120.390 119.914 -0.035 0.000 2.323 310 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 310 V C 2.383 178.328 176.094 -0.249 0.000 1.041 310 V CA 1.839 64.084 62.300 -0.092 0.000 1.025 310 V CB -0.584 31.228 31.823 -0.019 0.000 0.656 310 V HN 0.382 nan 8.190 nan 0.000 0.451 311 A N -0.571 122.047 122.820 -0.337 0.000 1.930 311 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 311 A C 2.470 179.891 177.584 -0.273 0.000 1.175 311 A CA 1.989 53.732 52.037 -0.489 0.000 0.627 311 A CB -0.605 18.111 19.000 -0.475 0.000 0.815 311 A HN 0.468 nan 8.150 nan 0.000 0.443 312 S N -0.116 115.486 115.700 -0.163 0.000 2.382 312 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 312 S C 1.805 176.339 174.600 -0.109 0.000 1.027 312 S CA 1.621 59.757 58.200 -0.107 0.000 0.991 312 S CB -0.259 62.901 63.200 -0.067 0.000 0.823 312 S HN 0.752 nan 8.310 nan 0.000 0.469 313 E N 0.702 120.832 120.200 -0.117 0.000 2.072 313 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 313 E C 2.008 178.534 176.600 -0.124 0.000 0.985 313 E CA 1.081 57.420 56.400 -0.102 0.000 0.801 313 E CB -0.216 29.432 29.700 -0.087 0.000 0.750 313 E HN 0.337 nan 8.360 nan 0.000 0.452 314 M N 0.853 120.350 119.600 -0.172 0.000 2.175 314 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 314 M C 2.051 178.255 176.300 -0.160 0.000 1.063 314 M CA 1.217 56.410 55.300 -0.179 0.000 1.119 314 M CB -0.098 32.361 32.600 -0.235 0.000 1.377 314 M HN -0.032 nan 8.290 nan 0.000 0.415 315 V N 0.332 120.153 119.914 -0.154 0.000 2.407 315 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 315 V C 2.611 178.654 176.094 -0.085 0.000 1.055 315 V CA 2.188 64.418 62.300 -0.115 0.000 1.049 315 V CB -0.768 30.994 31.823 -0.100 0.000 0.662 315 V HN 0.583 nan 8.190 nan 0.000 0.455 316 R N 0.165 120.616 120.500 -0.082 0.000 2.081 316 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 316 R C 2.353 178.615 176.300 -0.064 0.000 1.131 316 R CA 1.794 57.856 56.100 -0.062 0.000 0.960 316 R CB -0.178 30.087 30.300 -0.058 0.000 0.856 316 R HN 0.451 nan 8.270 nan 0.000 0.436 317 K N -0.087 120.261 120.400 -0.085 0.000 2.097 317 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 317 K C 2.201 178.751 176.600 -0.083 0.000 1.050 317 K CA 1.762 57.996 56.287 -0.089 0.000 0.938 317 K CB -0.078 32.348 32.500 -0.122 0.000 0.718 317 K HN 0.247 nan 8.250 nan 0.000 0.442 318 M N 0.568 120.100 119.600 -0.113 0.000 2.132 318 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 318 M C 1.930 178.253 176.300 0.038 0.000 1.065 318 M CA 1.610 56.875 55.300 -0.058 0.000 1.122 318 M CB -0.177 32.336 32.600 -0.145 0.000 1.365 318 M HN 0.131 nan 8.290 nan 0.000 0.411 319 E N 0.075 120.268 120.200 -0.013 0.000 2.058 319 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 319 E C 2.034 178.615 176.600 -0.032 0.000 0.997 319 E CA 1.385 57.774 56.400 -0.018 0.000 0.801 319 E CB -0.186 29.502 29.700 -0.020 0.000 0.746 319 E HN 0.505 nan 8.360 nan 0.000 0.450 320 Q N 0.325 120.108 119.800 -0.028 0.000 2.096 320 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 320 Q C 2.104 178.087 176.000 -0.028 0.000 0.982 320 Q CA 1.569 57.356 55.803 -0.027 0.000 0.850 320 Q CB -0.130 28.592 28.738 -0.027 0.000 0.901 320 Q HN 0.251 nan 8.270 nan 0.000 0.422 321 A N 0.355 123.167 122.820 -0.013 0.000 1.969 321 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 321 A C 1.933 179.423 177.584 -0.156 0.000 1.169 321 A CA 1.355 53.382 52.037 -0.017 0.000 0.635 321 A CB -0.333 18.729 19.000 0.104 0.000 0.810 321 A HN 0.465 nan 8.150 nan 0.000 0.445 322 M N -1.713 117.725 119.600 -0.270 0.000 2.541 322 M HA 0.148 4.627 4.480 -0.000 0.000 0.252 322 M C 1.361 177.559 176.300 -0.169 0.000 1.125 322 M CA 0.822 55.860 55.300 -0.437 0.000 1.091 322 M CB 0.175 32.513 32.600 -0.437 0.000 1.420 322 M HN 0.631 nan 8.290 nan 0.000 0.486 323 G N 2.025 110.770 108.800 -0.091 0.000 2.147 323 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 323 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 323 G C -0.016 174.866 174.900 -0.031 0.000 1.005 323 G CA -0.243 44.831 45.100 -0.042 0.000 0.713 323 G HN 0.369 nan 8.290 nan 0.000 0.515 324 L N -0.210 120.993 121.223 -0.034 0.000 2.464 324 L HA 0.514 4.854 4.340 -0.000 0.000 0.264 324 L C 1.879 178.741 176.870 -0.013 0.000 1.199 324 L CA 0.960 55.792 54.840 -0.013 0.000 0.818 324 L CB 0.463 42.521 42.059 -0.000 0.000 1.102 324 L HN 1.048 nan 8.230 nan 0.000 0.473 325 G N 2.106 110.900 108.800 -0.009 0.000 2.574 325 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.286 325 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.286 325 G C -0.089 174.803 174.900 -0.012 0.000 1.212 325 G CA 0.094 45.187 45.100 -0.012 0.000 0.979 325 G HN 0.659 nan 8.290 nan 0.000 0.557 326 R N 0.000 120.492 120.500 -0.014 0.000 2.786 326 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 326 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 326 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535