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 3bdf_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQDAVPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAQ ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIXXXX XXANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYGXXXXXXX XXTGSQLRIA AYGPHAANVV GLTDQTDLFY TMKAALGLK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.693 174.700 -0.011 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 P HA 0.252 nan 4.420 nan 0.000 0.266 2 P C 0.531 177.845 177.300 0.023 0.000 1.419 2 P CA 0.052 63.152 63.100 0.001 0.000 1.112 2 P CB 0.220 31.917 31.700 -0.006 0.000 1.438 3 E N 1.826 122.046 120.200 0.034 0.000 2.441 3 E HA 0.112 4.559 4.350 0.162 0.000 0.212 3 E C 0.374 177.003 176.600 0.048 0.000 0.840 3 E CA -0.134 56.285 56.400 0.031 0.000 1.143 3 E CB 0.017 29.721 29.700 0.007 0.000 1.153 3 E HN 0.178 nan 8.360 nan 0.000 0.539 4 M N 3.373 123.011 119.600 0.064 0.000 2.228 4 M HA 0.241 4.818 4.480 0.162 0.000 0.351 4 M C -2.166 174.270 176.300 0.227 0.000 1.233 4 M CA -1.582 53.761 55.300 0.072 0.000 1.129 4 M CB 0.558 33.109 32.600 -0.082 0.000 1.604 4 M HN 0.040 nan 8.290 nan 0.000 0.457 5 P HA 0.246 nan 4.420 nan 0.000 0.284 5 P C -0.840 176.597 177.300 0.228 0.000 1.253 5 P CA -0.476 62.723 63.100 0.164 0.000 0.800 5 P CB 0.790 32.544 31.700 0.089 0.000 0.961 6 V N 1.575 121.529 119.914 0.067 0.000 2.617 6 V HA 0.384 4.601 4.120 0.162 0.000 0.298 6 V C 0.218 176.341 176.094 0.048 0.000 1.048 6 V CA -1.029 61.253 62.300 -0.029 0.000 0.964 6 V CB 0.634 32.336 31.823 -0.202 0.000 1.004 6 V HN 0.283 nan 8.190 nan 0.000 0.466 7 L N 3.372 124.650 121.223 0.093 0.000 2.530 7 L HA 0.261 4.698 4.340 0.162 0.000 0.273 7 L C 1.415 178.381 176.870 0.160 0.000 1.141 7 L CA 0.302 55.212 54.840 0.117 0.000 0.905 7 L CB 0.000 42.159 42.059 0.166 0.000 1.202 7 L HN 0.829 nan 8.230 nan 0.000 0.473 8 E N 1.941 122.167 120.200 0.044 0.000 2.170 8 E HA -0.055 4.392 4.350 0.162 0.000 0.191 8 E C 0.261 176.832 176.600 -0.048 0.000 0.981 8 E CA 0.604 57.033 56.400 0.049 0.000 0.830 8 E CB 0.244 29.946 29.700 0.004 0.000 0.775 8 E HN 0.533 nan 8.360 nan 0.000 0.470 9 N N -0.036 118.454 118.700 -0.349 0.000 2.932 9 N HA 0.078 4.915 4.740 0.162 0.000 0.242 9 N C -1.128 173.881 175.510 -0.834 0.000 1.351 9 N CA -0.110 52.540 53.050 -0.667 0.000 0.785 9 N CB 0.521 38.843 38.487 -0.276 0.000 1.501 9 N HN -0.154 nan 8.380 nan 0.000 0.584 10 R N 1.168 120.706 120.500 -1.603 0.000 2.694 10 R HA 0.419 4.856 4.340 0.162 0.000 0.334 10 R C 0.251 176.291 176.300 -0.434 0.000 1.143 10 R CA -0.365 55.278 56.100 -0.760 0.000 1.073 10 R CB 0.548 30.621 30.300 -0.377 0.000 1.366 10 R HN 0.463 nan 8.270 nan 0.000 0.577 11 A N 0.977 123.555 122.820 -0.403 0.000 2.386 11 A HA 0.497 4.914 4.320 0.162 0.000 0.246 11 A C 0.463 177.992 177.584 -0.091 0.000 1.089 11 A CA -0.290 51.684 52.037 -0.104 0.000 0.790 11 A CB 0.284 19.253 19.000 -0.052 0.000 1.042 11 A HN 0.423 nan 8.150 nan 0.000 0.497 12 A N 0.349 123.143 122.820 -0.043 0.000 2.565 12 A HA 0.258 4.675 4.320 0.162 0.000 0.237 12 A C 0.909 178.464 177.584 -0.048 0.000 1.053 12 A CA 0.074 52.087 52.037 -0.039 0.000 0.755 12 A CB 0.073 19.059 19.000 -0.025 0.000 0.980 12 A HN 0.785 nan 8.150 nan 0.000 0.506 13 Q N 1.205 120.976 119.800 -0.048 0.000 2.424 13 Q HA 0.148 4.585 4.340 0.162 0.000 0.204 13 Q C 0.969 176.947 176.000 -0.036 0.000 0.933 13 Q CA 1.039 56.812 55.803 -0.050 0.000 0.929 13 Q CB 0.621 29.328 28.738 -0.053 0.000 1.037 13 Q HN 0.941 nan 8.270 nan 0.000 0.511 14 G N -0.155 108.627 108.800 -0.030 0.000 2.933 14 G HA2 0.091 4.148 3.960 0.162 0.000 0.203 14 G HA3 0.091 4.148 3.960 0.162 0.000 0.203 14 G C -1.516 173.372 174.900 -0.020 0.000 1.170 14 G CA -0.468 44.618 45.100 -0.024 0.000 0.880 14 G HN -0.001 nan 8.290 nan 0.000 0.573 15 D N 1.249 121.639 120.400 -0.017 0.000 2.336 15 D HA 0.127 4.864 4.640 0.162 0.000 0.249 15 D C 1.973 178.264 176.300 -0.015 0.000 1.213 15 D CA -0.567 53.423 54.000 -0.016 0.000 0.870 15 D CB 0.697 41.489 40.800 -0.014 0.000 1.076 15 D HN 0.422 nan 8.370 nan 0.000 0.483 16 I N 1.513 122.075 120.570 -0.015 0.000 2.850 16 I HA -0.153 4.114 4.170 0.162 0.000 0.266 16 I C 1.467 177.577 176.117 -0.011 0.000 1.257 16 I CA 1.184 62.477 61.300 -0.013 0.000 1.465 16 I CB -0.570 37.422 38.000 -0.013 0.000 1.091 16 I HN 0.300 nan 8.210 nan 0.000 0.467 17 T N -1.317 113.231 114.554 -0.011 0.000 3.100 17 T HA 0.491 4.938 4.350 0.162 0.000 0.253 17 T C 0.782 175.477 174.700 -0.009 0.000 1.118 17 T CA 0.155 62.249 62.100 -0.009 0.000 1.058 17 T CB -0.174 68.688 68.868 -0.009 0.000 0.953 17 T HN 0.429 nan 8.240 nan 0.000 0.515 18 A N 2.022 124.836 122.820 -0.010 0.000 2.294 18 A HA 0.742 5.159 4.320 0.162 0.000 0.330 18 A C -2.706 174.873 177.584 -0.009 0.000 1.133 18 A CA -2.219 49.812 52.037 -0.009 0.000 0.836 18 A CB 0.389 19.383 19.000 -0.010 0.000 1.190 18 A HN 0.209 nan 8.150 nan 0.000 0.492 19 P HA 0.248 nan 4.420 nan 0.000 0.262 19 P C 1.035 178.329 177.300 -0.010 0.000 1.182 19 P CA 1.945 65.040 63.100 -0.008 0.000 0.761 19 P CB 0.535 32.231 31.700 -0.007 0.000 0.795 20 G N 2.937 111.731 108.800 -0.010 0.000 2.220 20 G HA2 -0.315 3.742 3.960 0.162 0.000 0.269 20 G HA3 -0.315 3.742 3.960 0.162 0.000 0.269 20 G C 1.300 176.190 174.900 -0.015 0.000 0.977 20 G CA 0.435 45.527 45.100 -0.012 0.000 0.634 20 G HN 0.755 nan 8.290 nan 0.000 0.539 21 G N 0.234 109.025 108.800 -0.014 0.000 2.471 21 G HA2 0.296 4.353 3.960 0.162 0.000 0.219 21 G HA3 0.296 4.353 3.960 0.162 0.000 0.219 21 G C 1.576 176.465 174.900 -0.019 0.000 1.125 21 G CA 1.949 47.039 45.100 -0.017 0.000 0.775 21 G HN 1.610 nan 8.290 nan 0.000 0.548 22 A N -0.061 122.750 122.820 -0.016 0.000 2.308 22 A HA 0.401 4.819 4.320 0.162 0.000 0.217 22 A C 1.247 178.821 177.584 -0.017 0.000 1.216 22 A CA -0.480 51.548 52.037 -0.015 0.000 0.864 22 A CB 0.037 19.031 19.000 -0.010 0.000 0.902 22 A HN 0.299 nan 8.150 nan 0.000 0.499 23 R N 0.180 120.668 120.500 -0.020 0.000 2.583 23 R HA 0.090 4.527 4.340 0.162 0.000 0.274 23 R C 0.619 176.898 176.300 -0.036 0.000 0.998 23 R CA 0.265 56.351 56.100 -0.024 0.000 1.081 23 R CB 0.331 30.617 30.300 -0.025 0.000 0.940 23 R HN 0.383 nan 8.270 nan 0.000 0.413 24 R N 1.975 122.453 120.500 -0.036 0.000 2.290 24 R HA 0.170 4.607 4.340 0.162 0.000 0.197 24 R C 0.182 176.437 176.300 -0.076 0.000 0.913 24 R CA 0.267 56.330 56.100 -0.062 0.000 1.040 24 R CB 0.283 30.558 30.300 -0.042 0.000 0.992 24 R HN 0.388 nan 8.270 nan 0.000 0.500 25 L N 0.422 121.615 121.223 -0.050 0.000 2.334 25 L HA 0.271 4.708 4.340 0.162 0.000 0.275 25 L C 1.234 178.078 176.870 -0.044 0.000 1.036 25 L CA -0.347 54.465 54.840 -0.047 0.000 0.807 25 L CB 1.823 43.866 42.059 -0.027 0.000 1.231 25 L HN 0.052 nan 8.230 nan 0.000 0.438 26 T N -2.660 111.868 114.554 -0.045 0.000 3.054 26 T HA 0.467 4.914 4.350 0.162 0.000 0.255 26 T C 0.490 175.174 174.700 -0.026 0.000 1.035 26 T CA 0.167 62.245 62.100 -0.037 0.000 0.941 26 T CB 0.547 69.390 68.868 -0.042 0.000 1.026 26 T HN 0.824 nan 8.240 nan 0.000 0.533 27 G N 0.355 109.141 108.800 -0.023 0.000 2.342 27 G HA2 0.386 4.443 3.960 0.162 0.000 0.297 27 G HA3 0.386 4.443 3.960 0.162 0.000 0.297 27 G C -2.117 172.775 174.900 -0.012 0.000 1.313 27 G CA -0.855 44.235 45.100 -0.016 0.000 0.830 27 G HN 0.190 nan 8.290 nan 0.000 0.506 28 D N -0.566 119.829 120.400 -0.009 0.000 2.443 28 D HA 0.352 5.089 4.640 0.162 0.000 0.239 28 D C 1.047 177.344 176.300 -0.004 0.000 1.136 28 D CA 0.211 54.208 54.000 -0.005 0.000 0.879 28 D CB 0.853 41.650 40.800 -0.004 0.000 1.195 28 D HN 0.199 nan 8.370 nan 0.000 0.443 29 Q N 1.777 121.577 119.800 -0.001 0.000 2.247 29 Q HA 0.044 4.481 4.340 0.162 0.000 0.211 29 Q C 1.422 177.425 176.000 0.004 0.000 0.861 29 Q CA 0.146 55.950 55.803 0.002 0.000 0.949 29 Q CB 0.602 29.344 28.738 0.006 0.000 1.115 29 Q HN 0.547 nan 8.270 nan 0.000 0.507 30 T N 1.111 115.666 114.554 0.002 0.000 2.708 30 T HA -0.140 4.307 4.350 0.162 0.000 0.266 30 T C 1.880 176.580 174.700 0.000 0.000 1.037 30 T CA 1.581 63.682 62.100 0.002 0.000 1.146 30 T CB -0.009 68.859 68.868 0.000 0.000 0.865 30 T HN 0.397 nan 8.240 nan 0.000 0.435 31 A N 1.477 124.296 122.820 -0.000 0.000 1.902 31 A HA 0.192 4.609 4.320 0.162 0.000 0.217 31 A C 2.672 180.257 177.584 0.001 0.000 1.181 31 A CA 1.794 53.831 52.037 -0.002 0.000 0.623 31 A CB -1.157 17.841 19.000 -0.002 0.000 0.818 31 A HN 0.503 nan 8.150 nan 0.000 0.443 32 A N -0.306 122.517 122.820 0.005 0.000 1.908 32 A HA -0.082 4.336 4.320 0.162 0.000 0.218 32 A C 2.193 179.785 177.584 0.013 0.000 1.181 32 A CA 1.579 53.623 52.037 0.011 0.000 0.627 32 A CB -0.575 18.434 19.000 0.015 0.000 0.818 32 A HN 0.471 nan 8.150 nan 0.000 0.445 33 L N -1.495 119.734 121.223 0.010 0.000 2.109 33 L HA -0.134 4.303 4.340 0.162 0.000 0.207 33 L C 2.865 179.733 176.870 -0.004 0.000 1.086 33 L CA 1.207 56.052 54.840 0.008 0.000 0.760 33 L CB -0.455 41.609 42.059 0.009 0.000 0.910 33 L HN 0.384 nan 8.230 nan 0.000 0.437 34 R N 0.045 120.541 120.500 -0.006 0.000 2.105 34 R HA -0.182 4.255 4.340 0.162 0.000 0.239 34 R C 1.539 177.826 176.300 -0.021 0.000 1.135 34 R CA 1.604 57.695 56.100 -0.014 0.000 0.967 34 R CB -0.233 30.061 30.300 -0.011 0.000 0.861 34 R HN 0.323 nan 8.270 nan 0.000 0.442 35 D N -0.690 119.701 120.400 -0.015 0.000 2.363 35 D HA -0.060 4.677 4.640 0.162 0.000 0.220 35 D C 1.348 177.629 176.300 -0.031 0.000 0.994 35 D CA 0.914 54.903 54.000 -0.020 0.000 0.890 35 D CB 0.155 40.951 40.800 -0.007 0.000 0.906 35 D HN 0.215 nan 8.370 nan 0.000 0.530 36 S N -0.638 115.044 115.700 -0.029 0.000 2.577 36 S HA 0.137 4.704 4.470 0.162 0.000 0.219 36 S C 0.552 175.097 174.600 -0.092 0.000 0.962 36 S CA -0.412 57.757 58.200 -0.052 0.000 0.921 36 S CB -0.097 63.098 63.200 -0.009 0.000 0.789 36 S HN 0.042 nan 8.310 nan 0.000 0.497 37 L N 1.989 123.164 121.223 -0.081 0.000 2.298 37 L HA 0.655 5.092 4.340 0.162 0.000 0.284 37 L C -0.241 176.559 176.870 -0.117 0.000 1.013 37 L CA -0.367 54.418 54.840 -0.092 0.000 0.824 37 L CB 1.716 43.737 42.059 -0.062 0.000 1.221 37 L HN 0.186 nan 8.230 nan 0.000 0.418 38 S N 1.005 116.606 115.700 -0.164 0.000 2.540 38 S HA 0.373 4.940 4.470 0.162 0.000 0.275 38 S C -0.590 173.817 174.600 -0.322 0.000 1.123 38 S CA -0.729 57.355 58.200 -0.194 0.000 0.907 38 S CB 1.484 64.576 63.200 -0.180 0.000 1.081 38 S HN 0.719 nan 8.310 nan 0.000 0.476 39 D N 2.544 122.744 120.400 -0.334 0.000 2.463 39 D HA 0.129 4.866 4.640 0.162 0.000 0.224 39 D C 0.399 176.470 176.300 -0.381 0.000 1.174 39 D CA -0.393 53.252 54.000 -0.591 0.000 0.829 39 D CB -0.167 40.465 40.800 -0.281 0.000 0.993 39 D HN 0.650 nan 8.370 nan 0.000 0.497 40 K N 0.087 120.343 120.400 -0.240 0.000 2.230 40 K HA 0.287 4.704 4.320 0.162 0.000 0.253 40 K C -2.449 174.158 176.600 0.012 0.000 1.008 40 K CA -1.272 54.965 56.287 -0.084 0.000 0.910 40 K CB -0.238 32.218 32.500 -0.074 0.000 0.994 40 K HN -0.199 nan 8.250 nan 0.000 0.495 41 P HA -0.042 nan 4.420 nan 0.000 0.267 41 P C -1.114 176.240 177.300 0.090 0.000 1.200 41 P CA 0.020 63.195 63.100 0.125 0.000 0.772 41 P CB 0.712 32.444 31.700 0.053 0.000 0.855 42 A N 3.106 125.994 122.820 0.114 0.000 2.354 42 A HA 0.136 4.553 4.320 0.162 0.000 0.281 42 A C 1.455 179.035 177.584 -0.006 0.000 1.174 42 A CA -0.274 51.787 52.037 0.040 0.000 0.828 42 A CB -0.156 18.868 19.000 0.040 0.000 1.099 42 A HN 0.607 nan 8.150 nan 0.000 0.516 43 K N 2.207 122.591 120.400 -0.028 0.000 2.062 43 K HA -0.063 4.354 4.320 0.162 0.000 0.205 43 K C -0.017 176.520 176.600 -0.104 0.000 1.051 43 K CA 1.165 57.429 56.287 -0.038 0.000 0.941 43 K CB -0.029 32.457 32.500 -0.022 0.000 0.719 43 K HN 0.822 nan 8.250 nan 0.000 0.440 44 N N -0.065 118.525 118.700 -0.185 0.000 2.262 44 N HA 0.352 5.189 4.740 0.162 0.000 0.295 44 N C -1.149 174.201 175.510 -0.265 0.000 1.161 44 N CA -0.528 52.261 53.050 -0.435 0.000 0.767 44 N CB 2.091 40.031 38.487 -0.913 0.000 1.499 44 N HN -0.021 nan 8.380 nan 0.000 0.476 45 I N 1.461 121.876 120.570 -0.259 0.000 2.533 45 I HA 0.454 4.721 4.170 0.162 0.000 0.290 45 I C -0.692 175.318 176.117 -0.179 0.000 1.056 45 I CA -0.638 60.602 61.300 -0.099 0.000 1.057 45 I CB 2.131 40.191 38.000 0.100 0.000 1.240 45 I HN 0.280 nan 8.210 nan 0.000 0.423 46 I N 6.777 127.284 120.570 -0.104 0.000 2.411 46 I HA 0.302 4.569 4.170 0.162 0.000 0.284 46 I C -0.971 175.073 176.117 -0.122 0.000 1.012 46 I CA -0.681 60.550 61.300 -0.114 0.000 1.119 46 I CB 1.916 39.919 38.000 0.006 0.000 1.261 46 I HN 0.275 nan 8.210 nan 0.000 0.448 47 L N 8.477 129.578 121.223 -0.203 0.000 2.287 47 L HA 0.594 5.031 4.340 0.162 0.000 0.287 47 L C -1.228 175.543 176.870 -0.166 0.000 1.022 47 L CA -0.193 54.553 54.840 -0.157 0.000 0.814 47 L CB 1.117 43.110 42.059 -0.111 0.000 1.217 47 L HN 0.420 nan 8.230 nan 0.000 0.420 48 L N 6.510 127.636 121.223 -0.162 0.000 2.313 48 L HA 0.557 4.994 4.340 0.162 0.000 0.283 48 L C -0.600 176.155 176.870 -0.192 0.000 1.013 48 L CA -0.236 54.512 54.840 -0.153 0.000 0.816 48 L CB 1.621 43.601 42.059 -0.131 0.000 1.236 48 L HN 0.417 nan 8.230 nan 0.000 0.419 49 I N 2.506 122.975 120.570 -0.169 0.000 2.389 49 I HA 0.420 4.687 4.170 0.162 0.000 0.288 49 I C 0.558 176.610 176.117 -0.109 0.000 0.999 49 I CA -0.332 60.860 61.300 -0.180 0.000 1.129 49 I CB 1.572 39.478 38.000 -0.157 0.000 1.288 49 I HN 0.646 nan 8.210 nan 0.000 0.444 50 G N 4.964 113.693 108.800 -0.117 0.000 2.329 50 G HA2 0.327 4.384 3.960 0.162 0.000 0.309 50 G HA3 0.327 4.384 3.960 0.162 0.000 0.309 50 G C -0.388 174.466 174.900 -0.077 0.000 1.110 50 G CA -0.394 44.645 45.100 -0.102 0.000 0.923 50 G HN 0.492 nan 8.290 nan 0.000 0.430 51 D N 1.533 121.904 120.400 -0.048 0.000 2.487 51 D HA 0.333 5.070 4.640 0.162 0.000 0.243 51 D C 1.532 177.690 176.300 -0.236 0.000 1.154 51 D CA 1.618 55.590 54.000 -0.047 0.000 0.876 51 D CB 0.964 41.767 40.800 0.004 0.000 1.161 51 D HN 0.786 nan 8.370 nan 0.000 0.478 52 G N 3.009 111.612 108.800 -0.327 0.000 2.168 52 G HA2 -0.355 3.702 3.960 0.162 0.000 0.263 52 G HA3 -0.355 3.702 3.960 0.162 0.000 0.263 52 G C 0.582 175.241 174.900 -0.401 0.000 0.977 52 G CA 0.326 44.980 45.100 -0.744 0.000 0.659 52 G HN 0.558 nan 8.290 nan 0.000 0.533 53 M N 2.132 121.614 119.600 -0.197 0.000 3.422 53 M HA 0.449 5.026 4.480 0.162 0.000 0.248 53 M C 1.123 177.392 176.300 -0.052 0.000 1.433 53 M CA 0.462 55.700 55.300 -0.103 0.000 1.592 53 M CB -0.673 31.864 32.600 -0.105 0.000 1.078 53 M HN 0.263 nan 8.290 nan 0.000 0.578 54 G N 0.927 109.713 108.800 -0.023 0.000 2.563 54 G HA2 0.086 4.143 3.960 0.162 0.000 0.283 54 G HA3 0.086 4.143 3.960 0.162 0.000 0.283 54 G C 0.327 175.249 174.900 0.036 0.000 1.309 54 G CA -0.421 44.696 45.100 0.028 0.000 1.022 54 G HN 0.608 nan 8.290 nan 0.000 0.501 55 D N -0.674 119.758 120.400 0.052 0.000 2.149 55 D HA -0.156 4.581 4.640 0.162 0.000 0.198 55 D C 2.464 178.800 176.300 0.059 0.000 0.990 55 D CA 1.618 55.650 54.000 0.054 0.000 0.839 55 D CB 0.100 40.934 40.800 0.057 0.000 0.948 55 D HN 0.283 nan 8.370 nan 0.000 0.460 56 S N 0.350 116.083 115.700 0.055 0.000 2.368 56 S HA -0.168 4.399 4.470 0.162 0.000 0.225 56 S C 1.747 176.384 174.600 0.062 0.000 1.030 56 S CA 1.180 59.410 58.200 0.050 0.000 0.999 56 S CB 0.095 63.316 63.200 0.035 0.000 0.844 56 S HN 0.084 nan 8.310 nan 0.000 0.459 57 E N 1.202 121.443 120.200 0.068 0.000 2.106 57 E HA 0.006 4.453 4.350 0.162 0.000 0.192 57 E C 1.903 178.562 176.600 0.099 0.000 0.984 57 E CA 1.060 57.513 56.400 0.087 0.000 0.806 57 E CB -0.310 29.440 29.700 0.084 0.000 0.750 57 E HN 0.569 nan 8.360 nan 0.000 0.458 58 I N 0.580 121.203 120.570 0.089 0.000 2.179 58 I HA -0.285 3.982 4.170 0.162 0.000 0.242 58 I C 1.999 178.243 176.117 0.211 0.000 1.088 58 I CA 1.441 62.828 61.300 0.145 0.000 1.357 58 I CB -0.478 37.585 38.000 0.104 0.000 1.051 58 I HN 0.127 nan 8.210 nan 0.000 0.409 59 T N 0.743 115.378 114.554 0.135 0.000 2.777 59 T HA -0.115 4.332 4.350 0.162 0.000 0.266 59 T C 2.069 176.840 174.700 0.118 0.000 1.040 59 T CA 1.358 63.525 62.100 0.111 0.000 1.141 59 T CB -0.319 68.594 68.868 0.075 0.000 0.868 59 T HN 0.468 nan 8.240 nan 0.000 0.444 60 A N 1.491 124.383 122.820 0.121 0.000 1.902 60 A HA 0.188 4.605 4.320 0.162 0.000 0.217 60 A C 2.642 180.347 177.584 0.201 0.000 1.181 60 A CA 1.769 53.885 52.037 0.133 0.000 0.623 60 A CB -1.082 17.979 19.000 0.103 0.000 0.818 60 A HN 0.503 nan 8.150 nan 0.000 0.443 61 A N -0.481 122.484 122.820 0.242 0.000 1.898 61 A HA -0.129 4.288 4.320 0.162 0.000 0.216 61 A C 2.262 180.058 177.584 0.353 0.000 1.181 61 A CA 1.609 53.858 52.037 0.352 0.000 0.620 61 A CB -0.492 18.727 19.000 0.365 0.000 0.819 61 A HN 0.538 nan 8.150 nan 0.000 0.442 62 R N -0.234 120.387 120.500 0.201 0.000 2.073 62 R HA -0.173 4.264 4.340 0.162 0.000 0.234 62 R C 1.866 178.112 176.300 -0.089 0.000 1.134 62 R CA 1.775 57.715 56.100 -0.268 0.000 0.952 62 R CB -0.365 29.787 30.300 -0.246 0.000 0.850 62 R HN 0.511 nan 8.270 nan 0.000 0.433 63 N N 0.030 118.749 118.700 0.031 0.000 2.061 63 N HA -0.242 4.595 4.740 0.162 0.000 0.193 63 N C 1.525 177.073 175.510 0.064 0.000 1.030 63 N CA 1.603 54.678 53.050 0.042 0.000 0.856 63 N CB -0.690 37.842 38.487 0.075 0.000 1.023 63 N HN 0.332 nan 8.380 nan 0.000 0.424 64 Y N 0.804 121.141 120.300 0.063 0.000 2.133 64 Y HA -0.034 4.613 4.550 0.162 0.000 0.287 64 Y C 2.236 178.198 175.900 0.103 0.000 1.134 64 Y CA 1.994 60.151 58.100 0.095 0.000 1.133 64 Y CB -0.339 38.222 38.460 0.168 0.000 0.987 64 Y HN 0.081 nan 8.280 nan 0.000 0.502 65 A N -0.809 122.182 122.820 0.286 0.000 2.030 65 A HA 0.042 4.459 4.320 0.162 0.000 0.215 65 A C 1.697 179.305 177.584 0.041 0.000 1.164 65 A CA 1.336 53.537 52.037 0.273 0.000 0.697 65 A CB -0.090 19.207 19.000 0.495 0.000 0.827 65 A HN 0.477 nan 8.150 nan 0.000 0.457 66 E N -1.271 118.880 120.200 -0.083 0.000 2.541 66 E HA 0.320 4.767 4.350 0.162 0.000 0.219 66 E C 0.735 177.272 176.600 -0.106 0.000 0.922 66 E CA 0.658 56.976 56.400 -0.136 0.000 1.095 66 E CB 0.535 30.049 29.700 -0.310 0.000 1.112 66 E HN 0.695 nan 8.360 nan 0.000 0.516 67 G N 1.202 109.944 108.800 -0.097 0.000 2.712 67 G HA2 -0.157 3.900 3.960 0.162 0.000 0.686 67 G HA3 -0.157 3.900 3.960 0.162 0.000 0.686 67 G C 0.841 175.706 174.900 -0.059 0.000 1.321 67 G CA -0.073 44.984 45.100 -0.072 0.000 0.813 67 G HN 0.218 nan 8.290 nan 0.000 0.599 68 A N 0.339 123.138 122.820 -0.035 0.000 1.917 68 A HA 0.228 4.645 4.320 0.162 0.000 0.219 68 A C 2.645 180.217 177.584 -0.019 0.000 1.182 68 A CA 2.671 54.696 52.037 -0.020 0.000 0.633 68 A CB -0.599 18.396 19.000 -0.009 0.000 0.819 68 A HN 2.420 nan 8.150 nan 0.000 0.448 69 G N -0.980 107.808 108.800 -0.021 0.000 3.233 69 G HA2 0.420 4.477 3.960 0.162 0.000 0.227 69 G HA3 0.420 4.477 3.960 0.162 0.000 0.227 69 G C 0.695 175.591 174.900 -0.007 0.000 1.175 69 G CA 0.592 45.685 45.100 -0.012 0.000 0.781 69 G HN 0.734 nan 8.290 nan 0.000 0.542 70 G N -0.447 108.337 108.800 -0.026 0.000 2.508 70 G HA2 0.492 4.549 3.960 0.162 0.000 0.278 70 G HA3 0.492 4.549 3.960 0.162 0.000 0.278 70 G C -1.102 173.830 174.900 0.053 0.000 1.389 70 G CA -0.815 44.275 45.100 -0.017 0.000 1.050 70 G HN 0.288 nan 8.290 nan 0.000 0.522 71 F N -1.063 118.779 119.950 -0.179 0.000 2.630 71 F HA 0.501 5.126 4.527 0.163 0.000 0.325 71 F C -1.560 174.177 175.800 -0.106 0.000 1.184 71 F CA -1.219 56.711 58.000 -0.117 0.000 1.011 71 F CB 1.382 40.356 39.000 -0.042 0.000 1.268 71 F HN 0.262 nan 8.300 nan 0.000 0.480 72 F N 6.286 125.939 119.950 -0.495 0.000 2.438 72 F HA 0.325 4.951 4.527 0.165 0.000 0.360 72 F C 1.303 176.552 175.800 -0.919 0.000 1.118 72 F CA -0.275 57.424 58.000 -0.501 0.000 1.164 72 F CB 1.250 40.065 39.000 -0.308 0.000 1.131 72 F HN 0.518 nan 8.300 nan 0.000 0.527 73 K N 1.895 122.064 120.400 -0.385 0.000 2.360 73 K HA -0.078 4.339 4.320 0.162 0.000 0.201 73 K C 1.878 178.349 176.600 -0.215 0.000 1.046 73 K CA 1.024 57.123 56.287 -0.313 0.000 0.945 73 K CB 0.033 32.520 32.500 -0.023 0.000 0.750 73 K HN 0.871 nan 8.250 nan 0.000 0.464 74 G N 0.969 109.656 108.800 -0.188 0.000 2.765 74 G HA2 -0.043 4.014 3.960 0.162 0.000 0.218 74 G HA3 -0.043 4.014 3.960 0.162 0.000 0.218 74 G C 1.382 176.174 174.900 -0.180 0.000 1.271 74 G CA -0.228 44.774 45.100 -0.162 0.000 0.865 74 G HN 0.019 nan 8.290 nan 0.000 0.604 75 I N 1.503 121.948 120.570 -0.209 0.000 2.194 75 I HA -0.147 4.120 4.170 0.162 0.000 0.246 75 I C 1.491 177.550 176.117 -0.096 0.000 1.093 75 I CA 1.276 62.467 61.300 -0.181 0.000 1.355 75 I CB -0.024 37.798 38.000 -0.298 0.000 1.046 75 I HN 0.082 nan 8.210 nan 0.000 0.413 76 D N 0.440 120.762 120.400 -0.130 0.000 2.339 76 D HA 0.120 4.857 4.640 0.162 0.000 0.217 76 D C 1.710 178.045 176.300 0.058 0.000 1.050 76 D CA 0.489 54.460 54.000 -0.049 0.000 0.856 76 D CB 0.434 41.178 40.800 -0.093 0.000 0.922 76 D HN 0.299 nan 8.370 nan 0.000 0.518 77 A N 0.012 122.814 122.820 -0.030 0.000 2.238 77 A HA 0.161 4.578 4.320 0.162 0.000 0.210 77 A C 0.802 178.441 177.584 0.092 0.000 1.179 77 A CA -0.117 52.000 52.037 0.134 0.000 0.827 77 A CB -0.003 19.036 19.000 0.065 0.000 0.856 77 A HN 0.078 nan 8.150 nan 0.000 0.488 78 L N 1.032 122.289 121.223 0.056 0.000 2.360 78 L HA 0.242 4.679 4.340 0.162 0.000 0.276 78 L C -1.104 175.829 176.870 0.105 0.000 1.121 78 L CA -1.124 53.763 54.840 0.078 0.000 0.845 78 L CB 0.824 42.915 42.059 0.053 0.000 1.143 78 L HN 0.105 nan 8.230 nan 0.000 0.452 79 P HA -0.012 nan 4.420 nan 0.000 0.227 79 P C -0.005 177.339 177.300 0.075 0.000 1.161 79 P CA 0.774 63.939 63.100 0.109 0.000 0.788 79 P CB 0.542 32.319 31.700 0.128 0.000 0.822 80 L N 0.678 121.941 121.223 0.067 0.000 2.305 80 L HA 0.435 4.872 4.340 0.162 0.000 0.284 80 L C 0.167 177.054 176.870 0.028 0.000 1.013 80 L CA -0.334 54.530 54.840 0.040 0.000 0.819 80 L CB 1.918 43.994 42.059 0.027 0.000 1.227 80 L HN -0.118 nan 8.230 nan 0.000 0.417 81 T N -0.400 114.168 114.554 0.023 0.000 2.900 81 T HA 0.914 5.361 4.350 0.162 0.000 0.295 81 T C -0.202 174.505 174.700 0.011 0.000 1.044 81 T CA -0.641 61.465 62.100 0.011 0.000 0.995 81 T CB 2.408 71.288 68.868 0.021 0.000 1.072 81 T HN 0.696 nan 8.240 nan 0.000 0.473 82 G N 0.538 109.337 108.800 -0.002 0.000 2.782 82 G HA2 0.625 4.682 3.960 0.162 0.000 0.304 82 G HA3 0.625 4.682 3.960 0.162 0.000 0.304 82 G C -2.105 172.803 174.900 0.012 0.000 1.315 82 G CA -0.957 44.153 45.100 0.017 0.000 0.791 82 G HN 0.734 nan 8.290 nan 0.000 0.519 83 Q N -0.451 119.382 119.800 0.056 0.000 2.356 83 Q HA 0.588 5.025 4.340 0.162 0.000 0.270 83 Q C -1.368 174.756 176.000 0.207 0.000 1.058 83 Q CA -0.812 55.051 55.803 0.100 0.000 0.802 83 Q CB 2.581 31.382 28.738 0.104 0.000 1.303 83 Q HN 0.706 nan 8.270 nan 0.000 0.444 84 Y N -1.400 118.961 120.300 0.101 0.000 2.524 84 Y HA 0.848 5.487 4.550 0.149 0.000 0.344 84 Y C -0.602 175.372 175.900 0.123 0.000 1.012 84 Y CA -1.938 56.229 58.100 0.112 0.000 1.068 84 Y CB 0.556 39.085 38.460 0.115 0.000 1.249 84 Y HN 0.569 nan 8.280 nan 0.000 0.468 85 T N 0.008 114.641 114.554 0.132 0.000 2.875 85 T HA 0.461 4.909 4.350 0.162 0.000 0.284 85 T C -0.536 174.040 174.700 -0.205 0.000 0.995 85 T CA -0.313 61.770 62.100 -0.029 0.000 1.060 85 T CB 0.652 69.597 68.868 0.127 0.000 0.967 85 T HN 0.948 nan 8.240 nan 0.000 0.476 86 H N -0.472 118.571 119.070 -0.046 0.000 2.750 86 H HA 0.298 4.950 4.556 0.159 0.000 0.252 86 H C -0.200 175.065 175.328 -0.106 0.000 1.176 86 H CA -1.216 54.727 56.048 -0.174 0.000 0.987 86 H CB -1.251 28.450 29.762 -0.102 0.000 1.810 86 H HN 0.734 nan 8.280 nan 0.000 0.630 87 Y N 0.645 120.907 120.300 -0.063 0.000 2.683 87 Y HA 0.444 5.098 4.550 0.173 0.000 0.340 87 Y C 0.439 176.315 175.900 -0.040 0.000 1.245 87 Y CA -0.664 57.421 58.100 -0.024 0.000 1.485 87 Y CB 0.362 38.788 38.460 -0.057 0.000 1.328 87 Y HN 0.326 nan 8.280 nan 0.000 0.603 88 A N 4.325 127.186 122.820 0.068 0.000 2.517 88 A HA 0.817 5.234 4.320 0.162 0.000 0.280 88 A C -0.810 176.803 177.584 0.047 0.000 1.353 88 A CA -1.111 50.917 52.037 -0.015 0.000 0.907 88 A CB 0.476 19.465 19.000 -0.019 0.000 1.495 88 A HN 0.827 nan 8.150 nan 0.000 0.506 89 L N 0.389 121.621 121.223 0.015 0.000 2.354 89 L HA 0.370 4.807 4.340 0.162 0.000 0.269 89 L C 0.105 176.989 176.870 0.022 0.000 1.005 89 L CA -0.833 54.019 54.840 0.018 0.000 0.819 89 L CB 1.594 43.662 42.059 0.015 0.000 1.311 89 L HN 0.774 nan 8.230 nan 0.000 0.423 90 N N 2.046 120.739 118.700 -0.012 0.000 2.475 90 N HA -0.012 4.825 4.740 0.162 0.000 0.267 90 N C 0.575 176.074 175.510 -0.019 0.000 1.169 90 N CA 0.157 53.200 53.050 -0.011 0.000 0.947 90 N CB 1.351 39.820 38.487 -0.030 0.000 1.061 90 N HN 0.663 nan 8.380 nan 0.000 0.466 91 K N 3.983 124.357 120.400 -0.044 0.000 2.057 91 K HA -0.149 4.268 4.320 0.162 0.000 0.207 91 K C 1.757 178.282 176.600 -0.126 0.000 1.049 91 K CA 1.326 57.531 56.287 -0.136 0.000 0.931 91 K CB 0.121 32.380 32.500 -0.402 0.000 0.714 91 K HN 0.629 nan 8.250 nan 0.000 0.440 92 K N -0.536 119.807 120.400 -0.095 0.000 2.076 92 K HA -0.057 4.360 4.320 0.162 0.000 0.204 92 K C 1.895 178.474 176.600 -0.034 0.000 1.051 92 K CA 1.714 57.963 56.287 -0.064 0.000 0.949 92 K CB -0.280 32.188 32.500 -0.054 0.000 0.726 92 K HN 0.170 nan 8.250 nan 0.000 0.443 93 T N -3.496 111.041 114.554 -0.029 0.000 3.037 93 T HA 0.246 4.693 4.350 0.162 0.000 0.252 93 T C 1.597 176.291 174.700 -0.010 0.000 1.073 93 T CA 0.549 62.641 62.100 -0.014 0.000 1.091 93 T CB 0.137 68.998 68.868 -0.012 0.000 0.935 93 T HN 0.478 nan 8.240 nan 0.000 0.488 94 G N 1.768 110.555 108.800 -0.022 0.000 2.189 94 G HA2 -0.281 3.776 3.960 0.162 0.000 0.267 94 G HA3 -0.281 3.776 3.960 0.162 0.000 0.267 94 G C 0.069 174.961 174.900 -0.012 0.000 0.975 94 G CA 0.485 45.575 45.100 -0.017 0.000 0.644 94 G HN 0.689 nan 8.290 nan 0.000 0.537 95 K N 0.862 121.246 120.400 -0.026 0.000 2.168 95 K HA 0.407 4.824 4.320 0.162 0.000 0.258 95 K C -2.300 174.241 176.600 -0.098 0.000 1.010 95 K CA -1.727 54.530 56.287 -0.050 0.000 0.929 95 K CB 0.476 32.948 32.500 -0.046 0.000 0.998 95 K HN 0.007 nan 8.250 nan 0.000 0.479 96 P HA -0.086 nan 4.420 nan 0.000 0.266 96 P C -1.020 175.975 177.300 -0.509 0.000 1.195 96 P CA 0.273 63.176 63.100 -0.329 0.000 0.768 96 P CB 0.411 31.727 31.700 -0.640 0.000 0.838 97 D N 2.032 122.244 120.400 -0.313 0.000 2.392 97 D HA 0.121 4.858 4.640 0.162 0.000 0.228 97 D C 0.158 176.329 176.300 -0.217 0.000 1.074 97 D CA -0.481 53.364 54.000 -0.259 0.000 0.838 97 D CB 0.422 41.188 40.800 -0.057 0.000 1.067 97 D HN 0.255 nan 8.370 nan 0.000 0.511 98 Y N 1.769 122.124 120.300 0.091 0.000 2.497 98 Y HA 0.050 4.698 4.550 0.163 0.000 0.292 98 Y C 0.871 176.858 175.900 0.144 0.000 1.137 98 Y CA 0.287 58.446 58.100 0.097 0.000 1.285 98 Y CB 0.306 38.791 38.460 0.042 0.000 0.991 98 Y HN 0.147 nan 8.280 nan 0.000 0.556 99 V N 0.328 120.382 119.914 0.232 0.000 2.357 99 V HA 0.183 4.400 4.120 0.162 0.000 0.281 99 V C 0.206 176.421 176.094 0.203 0.000 1.015 99 V CA -0.970 61.478 62.300 0.246 0.000 0.827 99 V CB 1.248 33.202 31.823 0.218 0.000 1.018 99 V HN 0.029 nan 8.190 nan 0.000 0.432 100 T N 3.471 118.162 114.554 0.230 0.000 2.868 100 T HA 0.277 4.724 4.350 0.162 0.000 0.292 100 T C -0.065 174.665 174.700 0.051 0.000 1.028 100 T CA -0.386 61.773 62.100 0.099 0.000 1.059 100 T CB 0.803 69.699 68.868 0.047 0.000 0.991 100 T HN 0.916 nan 8.240 nan 0.000 0.531 101 D N 1.004 121.357 120.400 -0.077 0.000 2.529 101 D HA 0.251 4.988 4.640 0.162 0.000 0.273 101 D C 1.223 177.258 176.300 -0.442 0.000 1.197 101 D CA -0.528 53.377 54.000 -0.159 0.000 1.070 101 D CB 0.595 41.376 40.800 -0.031 0.000 1.134 101 D HN 0.414 nan 8.370 nan 0.000 0.590 102 S N -1.039 114.443 115.700 -0.365 0.000 2.402 102 S HA -0.064 4.503 4.470 0.162 0.000 0.229 102 S C 1.918 176.363 174.600 -0.259 0.000 1.021 102 S CA 1.310 59.324 58.200 -0.310 0.000 0.974 102 S CB -0.707 62.450 63.200 -0.073 0.000 0.800 102 S HN 0.582 nan 8.310 nan 0.000 0.484 103 A N 1.151 123.843 122.820 -0.213 0.000 1.898 103 A HA 0.259 4.677 4.320 0.162 0.000 0.216 103 A C 2.406 179.800 177.584 -0.317 0.000 1.181 103 A CA 1.648 53.541 52.037 -0.241 0.000 0.620 103 A CB -1.249 17.644 19.000 -0.180 0.000 0.819 103 A HN 0.662 nan 8.150 nan 0.000 0.442 104 A N -0.724 121.922 122.820 -0.289 0.000 1.930 104 A HA -0.026 4.391 4.320 0.162 0.000 0.217 104 A C 2.434 179.823 177.584 -0.324 0.000 1.175 104 A CA 1.949 53.806 52.037 -0.301 0.000 0.627 104 A CB -0.783 18.080 19.000 -0.228 0.000 0.815 104 A HN 0.426 nan 8.150 nan 0.000 0.443 105 S N -0.160 115.348 115.700 -0.319 0.000 2.348 105 S HA -0.074 4.493 4.470 0.162 0.000 0.221 105 S C 2.366 176.612 174.600 -0.590 0.000 1.033 105 S CA 1.314 59.343 58.200 -0.286 0.000 1.010 105 S CB -0.516 62.584 63.200 -0.166 0.000 0.891 105 S HN 0.804 nan 8.310 nan 0.000 0.442 106 A N 1.011 123.297 122.820 -0.891 0.000 1.940 106 A HA -0.130 4.287 4.320 0.162 0.000 0.219 106 A C 2.297 179.171 177.584 -1.184 0.000 1.176 106 A CA 2.120 53.140 52.037 -1.694 0.000 0.631 106 A CB -1.348 17.067 19.000 -0.974 0.000 0.814 106 A HN 0.494 nan 8.150 nan 0.000 0.446 107 T N 0.242 114.390 114.554 -0.678 0.000 2.759 107 T HA -0.043 4.404 4.350 0.162 0.000 0.269 107 T C 2.195 176.627 174.700 -0.446 0.000 1.042 107 T CA 1.545 63.348 62.100 -0.494 0.000 1.140 107 T CB -0.425 68.216 68.868 -0.378 0.000 0.864 107 T HN 0.621 nan 8.240 nan 0.000 0.455 108 A N 1.425 124.003 122.820 -0.404 0.000 1.877 108 A HA -0.102 4.315 4.320 0.162 0.000 0.216 108 A C 2.149 179.665 177.584 -0.113 0.000 1.186 108 A CA 1.837 53.722 52.037 -0.253 0.000 0.620 108 A CB -1.079 17.800 19.000 -0.203 0.000 0.822 108 A HN 0.865 nan 8.150 nan 0.000 0.443 109 W N -0.340 120.934 121.300 -0.042 0.000 2.584 109 W HA 0.193 4.871 4.660 0.029 0.000 0.264 109 W C 1.521 178.112 176.519 0.120 0.000 1.264 109 W CA 0.763 58.152 57.345 0.073 0.000 1.306 109 W CB -0.753 28.783 29.460 0.126 0.000 1.110 109 W HN 0.133 nan 8.180 nan 0.000 0.606 110 S N 0.212 115.779 115.700 -0.221 0.000 2.446 110 S HA -0.086 4.481 4.470 0.162 0.000 0.225 110 S C 1.724 176.257 174.600 -0.113 0.000 1.016 110 S CA 1.687 59.832 58.200 -0.090 0.000 0.943 110 S CB -0.313 62.693 63.200 -0.323 0.000 0.786 110 S HN 0.529 nan 8.310 nan 0.000 0.508 111 T N -3.468 110.812 114.554 -0.455 0.000 2.986 111 T HA 0.438 4.885 4.350 0.162 0.000 0.264 111 T C 1.343 175.104 174.700 -1.565 0.000 0.964 111 T CA 0.807 62.359 62.100 -0.913 0.000 0.895 111 T CB 0.428 69.029 68.868 -0.445 0.000 1.163 111 T HN 0.467 nan 8.240 nan 0.000 0.517 112 G N 1.160 109.382 108.800 -0.964 0.000 2.148 112 G HA2 -0.194 3.863 3.960 0.162 0.000 0.254 112 G HA3 -0.194 3.863 3.960 0.162 0.000 0.254 112 G C -0.054 174.704 174.900 -0.238 0.000 0.981 112 G CA 0.132 44.944 45.100 -0.481 0.000 0.670 112 G HN 0.994 nan 8.290 nan 0.000 0.528 113 V N 0.740 120.449 119.914 -0.342 0.000 2.495 113 V HA 0.552 4.769 4.120 0.162 0.000 0.298 113 V C 0.436 176.391 176.094 -0.233 0.000 1.031 113 V CA -1.698 60.433 62.300 -0.282 0.000 0.871 113 V CB 1.883 33.446 31.823 -0.432 0.000 0.988 113 V HN 0.182 nan 8.190 nan 0.000 0.432 114 K N 1.847 122.136 120.400 -0.185 0.000 2.319 114 K HA 0.533 4.950 4.320 0.162 0.000 0.265 114 K C 0.080 176.582 176.600 -0.163 0.000 1.000 114 K CA 0.155 56.329 56.287 -0.188 0.000 0.943 114 K CB 1.414 33.818 32.500 -0.161 0.000 0.950 114 K HN 0.892 nan 8.250 nan 0.000 0.485 115 T N 0.185 114.636 114.554 -0.172 0.000 2.671 115 T HA 0.441 4.888 4.350 0.162 0.000 0.300 115 T C -1.427 173.201 174.700 -0.119 0.000 1.238 115 T CA -0.745 61.256 62.100 -0.164 0.000 1.020 115 T CB 0.330 69.026 68.868 -0.287 0.000 1.503 115 T HN 0.414 nan 8.240 nan 0.000 0.497 116 Y N 0.858 121.100 120.300 -0.096 0.000 2.316 116 Y HA 0.673 5.326 4.550 0.171 0.000 0.324 116 Y C 0.465 176.322 175.900 -0.072 0.000 1.267 116 Y CA -1.330 56.723 58.100 -0.077 0.000 1.311 116 Y CB 0.004 38.423 38.460 -0.068 0.000 1.267 116 Y HN 0.350 nan 8.280 nan 0.000 0.516 117 N N 1.173 119.923 118.700 0.084 0.000 2.412 117 N HA 0.258 5.096 4.740 0.162 0.000 0.258 117 N C 1.051 176.574 175.510 0.021 0.000 1.236 117 N CA 1.400 54.455 53.050 0.008 0.000 0.882 117 N CB 0.827 39.344 38.487 0.051 0.000 1.066 117 N HN 1.099 nan 8.380 nan 0.000 0.465 118 G N 0.078 108.824 108.800 -0.090 0.000 2.213 118 G HA2 -0.219 3.838 3.960 0.162 0.000 0.236 118 G HA3 -0.219 3.838 3.960 0.162 0.000 0.236 118 G C 0.234 175.025 174.900 -0.182 0.000 0.991 118 G CA 0.168 45.228 45.100 -0.066 0.000 0.629 118 G HN 0.903 nan 8.290 nan 0.000 0.517 119 A N 0.364 122.896 122.820 -0.482 0.000 2.388 119 A HA 0.729 5.146 4.320 0.162 0.000 0.257 119 A C 0.135 177.498 177.584 -0.369 0.000 1.095 119 A CA 0.209 51.880 52.037 -0.609 0.000 0.791 119 A CB 0.417 18.664 19.000 -1.255 0.000 1.029 119 A HN 0.897 nan 8.150 nan 0.000 0.489 120 L N 2.178 123.246 121.223 -0.258 0.000 2.342 120 L HA 0.532 4.969 4.340 0.162 0.000 0.276 120 L C 1.126 177.866 176.870 -0.217 0.000 0.997 120 L CA 0.096 54.792 54.840 -0.240 0.000 0.838 120 L CB 1.594 43.536 42.059 -0.195 0.000 1.224 120 L HN 1.200 nan 8.230 nan 0.000 0.416 121 G N 2.855 111.513 108.800 -0.237 0.000 2.203 121 G HA2 -0.214 3.843 3.960 0.162 0.000 0.263 121 G HA3 -0.214 3.843 3.960 0.162 0.000 0.263 121 G C -0.098 174.859 174.900 0.095 0.000 1.012 121 G CA 0.505 45.520 45.100 -0.141 0.000 0.749 121 G HN 0.692 nan 8.290 nan 0.000 0.512 122 V N -2.997 116.915 119.914 -0.004 0.000 3.078 122 V HA 0.883 5.100 4.120 0.162 0.000 0.311 122 V C 0.034 176.148 176.094 0.033 0.000 1.138 122 V CA -0.500 61.837 62.300 0.061 0.000 1.007 122 V CB 2.179 34.031 31.823 0.049 0.000 1.045 122 V HN 0.398 nan 8.190 nan 0.000 0.432 123 D N 2.105 122.595 120.400 0.150 0.000 2.511 123 D HA 0.291 5.028 4.640 0.162 0.000 0.276 123 D C 1.313 177.674 176.300 0.101 0.000 1.220 123 D CA -0.182 53.872 54.000 0.090 0.000 1.077 123 D CB 0.602 41.507 40.800 0.175 0.000 1.126 123 D HN 0.820 nan 8.370 nan 0.000 0.583 124 I N -3.040 117.520 120.570 -0.016 0.000 3.001 124 I HA -0.068 4.199 4.170 0.162 0.000 0.268 124 I C 0.724 176.728 176.117 -0.190 0.000 1.267 124 I CA 0.751 62.038 61.300 -0.020 0.000 1.472 124 I CB -0.527 37.367 38.000 -0.175 0.000 1.089 124 I HN 0.218 nan 8.210 nan 0.000 0.468 125 H N 2.010 121.152 119.070 0.119 0.000 2.524 125 H HA 0.236 4.889 4.556 0.161 0.000 0.280 125 H C 0.149 175.520 175.328 0.072 0.000 1.018 125 H CA 0.204 56.293 56.048 0.068 0.000 1.165 125 H CB -0.127 29.668 29.762 0.054 0.000 1.411 125 H HN 0.542 nan 8.280 nan 0.000 0.569 126 E N 0.234 120.544 120.200 0.184 0.000 2.971 126 E HA -0.213 4.234 4.350 0.162 0.000 0.278 126 E C 0.348 177.000 176.600 0.087 0.000 1.009 126 E CA 0.476 56.967 56.400 0.153 0.000 0.862 126 E CB -0.963 28.807 29.700 0.117 0.000 1.436 126 E HN 0.405 nan 8.360 nan 0.000 0.434 127 K N 1.755 122.204 120.400 0.083 0.000 2.205 127 K HA 0.147 4.564 4.320 0.162 0.000 0.279 127 K C -0.375 176.121 176.600 -0.174 0.000 1.027 127 K CA -0.565 55.694 56.287 -0.047 0.000 0.932 127 K CB 0.771 33.242 32.500 -0.047 0.000 1.032 127 K HN -0.154 nan 8.250 nan 0.000 0.466 128 D N 2.802 123.053 120.400 -0.247 0.000 2.382 128 D HA 0.133 4.870 4.640 0.162 0.000 0.245 128 D C -0.299 175.664 176.300 -0.562 0.000 1.120 128 D CA 0.415 54.246 54.000 -0.280 0.000 0.890 128 D CB 0.524 41.095 40.800 -0.382 0.000 1.201 128 D HN 0.423 nan 8.370 nan 0.000 0.433 129 H N 0.746 119.787 119.070 -0.048 0.000 2.717 129 H HA 0.329 4.977 4.556 0.154 0.000 0.366 129 H C -2.250 173.069 175.328 -0.015 0.000 1.132 129 H CA -1.619 54.385 56.048 -0.073 0.000 1.180 129 H CB 2.001 31.696 29.762 -0.111 0.000 1.678 129 H HN 0.171 nan 8.280 nan 0.000 0.537 130 P HA -0.001 nan 4.420 nan 0.000 0.272 130 P C 0.238 177.600 177.300 0.103 0.000 1.223 130 P CA -0.169 62.988 63.100 0.095 0.000 0.784 130 P CB 0.703 32.440 31.700 0.061 0.000 0.923 131 T N -1.100 113.529 114.554 0.126 0.000 2.927 131 T HA 0.240 4.687 4.350 0.162 0.000 0.281 131 T C 1.195 175.946 174.700 0.085 0.000 0.998 131 T CA -0.655 61.484 62.100 0.065 0.000 1.019 131 T CB 0.571 69.435 68.868 -0.008 0.000 1.061 131 T HN 0.156 nan 8.240 nan 0.000 0.518 132 I N 1.307 121.922 120.570 0.076 0.000 2.335 132 I HA -0.023 4.244 4.170 0.162 0.000 0.251 132 I C 2.033 177.925 176.117 -0.375 0.000 1.129 132 I CA 1.183 62.385 61.300 -0.164 0.000 1.402 132 I CB -0.582 37.237 38.000 -0.302 0.000 1.069 132 I HN 0.798 nan 8.210 nan 0.000 0.424 133 L N -0.058 120.980 121.223 -0.309 0.000 2.056 133 L HA -0.192 4.246 4.340 0.162 0.000 0.207 133 L C 2.365 179.210 176.870 -0.041 0.000 1.078 133 L CA 1.524 56.260 54.840 -0.175 0.000 0.749 133 L CB -0.463 41.621 42.059 0.041 0.000 0.901 133 L HN 0.238 nan 8.230 nan 0.000 0.433 134 E N -0.347 119.851 120.200 -0.003 0.000 2.085 134 E HA -0.275 4.172 4.350 0.162 0.000 0.194 134 E C 2.168 178.774 176.600 0.011 0.000 0.994 134 E CA 1.869 58.287 56.400 0.030 0.000 0.801 134 E CB -0.191 29.549 29.700 0.066 0.000 0.743 134 E HN 0.558 nan 8.360 nan 0.000 0.453 135 M N 0.260 119.854 119.600 -0.011 0.000 2.132 135 M HA -0.101 4.476 4.480 0.162 0.000 0.263 135 M C 2.485 178.764 176.300 -0.036 0.000 1.065 135 M CA 1.318 56.606 55.300 -0.021 0.000 1.122 135 M CB -0.155 32.425 32.600 -0.033 0.000 1.365 135 M HN 0.130 nan 8.290 nan 0.000 0.411 136 A N 0.643 123.423 122.820 -0.066 0.000 1.883 136 A HA -0.230 4.187 4.320 0.162 0.000 0.217 136 A C 2.128 179.729 177.584 0.028 0.000 1.186 136 A CA 2.156 54.181 52.037 -0.020 0.000 0.624 136 A CB -0.690 18.308 19.000 -0.003 0.000 0.822 136 A HN 0.455 nan 8.150 nan 0.000 0.444 137 K N -0.303 120.118 120.400 0.035 0.000 2.057 137 K HA -0.073 4.344 4.320 0.162 0.000 0.207 137 K C 2.009 178.627 176.600 0.031 0.000 1.049 137 K CA 1.320 57.635 56.287 0.046 0.000 0.931 137 K CB -0.348 32.182 32.500 0.049 0.000 0.714 137 K HN 0.356 nan 8.250 nan 0.000 0.440 138 A N 0.401 123.234 122.820 0.021 0.000 2.067 138 A HA -0.000 4.417 4.320 0.162 0.000 0.219 138 A C 2.025 179.618 177.584 0.015 0.000 1.158 138 A CA 1.554 53.602 52.037 0.017 0.000 0.661 138 A CB -0.461 18.547 19.000 0.013 0.000 0.801 138 A HN 0.449 nan 8.150 nan 0.000 0.452 139 A N -1.967 120.862 122.820 0.014 0.000 2.275 139 A HA 0.446 4.863 4.320 0.162 0.000 0.212 139 A C 1.622 179.220 177.584 0.023 0.000 1.201 139 A CA 1.037 53.081 52.037 0.013 0.000 0.843 139 A CB -0.701 18.301 19.000 0.004 0.000 0.873 139 A HN 1.786 nan 8.150 nan 0.000 0.492 140 G N -1.010 107.809 108.800 0.031 0.000 2.141 140 G HA2 -0.186 3.871 3.960 0.162 0.000 0.242 140 G HA3 -0.186 3.871 3.960 0.162 0.000 0.242 140 G C 0.036 174.969 174.900 0.055 0.000 0.982 140 G CA 0.212 45.334 45.100 0.037 0.000 0.662 140 G HN 0.404 nan 8.290 nan 0.000 0.527 141 L N 0.534 121.799 121.223 0.069 0.000 2.399 141 L HA 0.697 5.134 4.340 0.162 0.000 0.266 141 L C 1.193 178.140 176.870 0.127 0.000 1.114 141 L CA -0.367 54.538 54.840 0.107 0.000 0.804 141 L CB 1.247 43.378 42.059 0.120 0.000 1.146 141 L HN 0.309 nan 8.230 nan 0.000 0.451 142 A N 1.422 124.341 122.820 0.165 0.000 2.332 142 A HA 0.598 5.015 4.320 0.162 0.000 0.258 142 A C 0.047 177.756 177.584 0.207 0.000 1.087 142 A CA -0.169 51.956 52.037 0.146 0.000 0.802 142 A CB 0.403 19.470 19.000 0.111 0.000 1.042 142 A HN 0.750 nan 8.150 nan 0.000 0.489 143 T N -1.129 113.516 114.554 0.153 0.000 2.916 143 T HA 0.712 5.159 4.350 0.162 0.000 0.298 143 T C -0.301 174.475 174.700 0.128 0.000 1.031 143 T CA 0.007 62.235 62.100 0.213 0.000 0.993 143 T CB 1.672 70.668 68.868 0.214 0.000 1.045 143 T HN 1.501 nan 8.240 nan 0.000 0.454 144 G N 1.079 109.953 108.800 0.124 0.000 2.620 144 G HA2 0.595 4.652 3.960 0.162 0.000 0.301 144 G HA3 0.595 4.652 3.960 0.162 0.000 0.301 144 G C -1.591 173.343 174.900 0.057 0.000 1.347 144 G CA -0.832 44.289 45.100 0.035 0.000 0.971 144 G HN 0.760 nan 8.290 nan 0.000 0.488 145 N N 0.826 119.559 118.700 0.055 0.000 2.549 145 N HA 0.479 5.316 4.740 0.162 0.000 0.281 145 N C -1.390 174.147 175.510 0.044 0.000 1.084 145 N CA -0.264 52.830 53.050 0.073 0.000 0.862 145 N CB 1.953 40.502 38.487 0.102 0.000 1.333 145 N HN 0.263 nan 8.380 nan 0.000 0.523 146 V N 1.466 121.395 119.914 0.026 0.000 2.604 146 V HA 0.776 4.993 4.120 0.162 0.000 0.305 146 V C -0.360 175.749 176.094 0.025 0.000 1.043 146 V CA -0.597 61.715 62.300 0.021 0.000 0.888 146 V CB 1.637 33.451 31.823 -0.015 0.000 0.995 146 V HN 0.671 nan 8.190 nan 0.000 0.429 147 S N 1.812 117.535 115.700 0.038 0.000 2.537 147 S HA 0.416 4.983 4.470 0.162 0.000 0.271 147 S C 0.518 175.141 174.600 0.039 0.000 1.148 147 S CA 0.194 58.414 58.200 0.033 0.000 0.868 147 S CB 2.151 65.376 63.200 0.041 0.000 1.115 147 S HN 0.961 nan 8.310 nan 0.000 0.461 148 T N 0.984 115.551 114.554 0.021 0.000 3.129 148 T HA 0.517 4.964 4.350 0.162 0.000 0.251 148 T C 0.841 175.564 174.700 0.039 0.000 1.117 148 T CA 0.364 62.479 62.100 0.026 0.000 1.034 148 T CB -0.093 68.772 68.868 -0.005 0.000 0.968 148 T HN 0.828 nan 8.240 nan 0.000 0.526 149 A N 1.490 124.335 122.820 0.042 0.000 2.259 149 A HA 0.494 4.911 4.320 0.162 0.000 0.278 149 A C 0.123 177.736 177.584 0.048 0.000 1.107 149 A CA -0.818 51.248 52.037 0.049 0.000 0.828 149 A CB 0.236 19.266 19.000 0.049 0.000 1.111 149 A HN 0.529 nan 8.150 nan 0.000 0.498 150 E N -0.286 119.945 120.200 0.051 0.000 2.452 150 E HA 0.068 4.515 4.350 0.162 0.000 0.261 150 E C 0.369 176.948 176.600 -0.035 0.000 0.987 150 E CA -0.031 56.386 56.400 0.028 0.000 0.926 150 E CB 0.320 30.052 29.700 0.053 0.000 0.934 150 E HN 0.516 nan 8.360 nan 0.000 0.452 151 L N 2.573 123.778 121.223 -0.029 0.000 2.362 151 L HA -0.212 4.225 4.340 0.162 0.000 0.219 151 L C 1.705 178.479 176.870 -0.160 0.000 1.134 151 L CA 0.949 55.762 54.840 -0.045 0.000 0.807 151 L CB -0.182 41.890 42.059 0.021 0.000 0.927 151 L HN 0.517 nan 8.230 nan 0.000 0.447 152 Q N -0.922 118.674 119.800 -0.340 0.000 2.472 152 Q HA -0.005 4.432 4.340 0.162 0.000 0.208 152 Q C 0.518 176.137 176.000 -0.635 0.000 0.958 152 Q CA 0.304 55.712 55.803 -0.659 0.000 0.932 152 Q CB -0.195 27.744 28.738 -1.332 0.000 1.007 152 Q HN 0.268 nan 8.270 nan 0.000 0.508 153 D N -0.682 119.518 120.400 -0.333 0.000 2.363 153 D HA 0.144 4.881 4.640 0.162 0.000 0.240 153 D C 0.886 177.146 176.300 -0.068 0.000 1.236 153 D CA 0.443 54.388 54.000 -0.091 0.000 0.927 153 D CB 0.909 41.726 40.800 0.029 0.000 1.150 153 D HN 0.103 nan 8.370 nan 0.000 0.458 154 A N 1.572 124.383 122.820 -0.014 0.000 1.908 154 A HA -0.146 4.271 4.320 0.162 0.000 0.218 154 A C 2.334 179.870 177.584 -0.080 0.000 1.181 154 A CA 1.686 53.687 52.037 -0.061 0.000 0.627 154 A CB -0.660 18.302 19.000 -0.063 0.000 0.818 154 A HN 0.441 nan 8.150 nan 0.000 0.445 155 V N 0.948 120.857 119.914 -0.009 0.000 2.270 155 V HA -0.129 4.088 4.120 0.162 0.000 0.245 155 V C -0.066 176.069 176.094 0.068 0.000 1.043 155 V CA 2.301 64.639 62.300 0.064 0.000 1.014 155 V CB -1.478 30.465 31.823 0.201 0.000 0.645 155 V HN 0.461 nan 8.190 nan 0.000 0.447 156 P HA -0.106 nan 4.420 nan 0.000 0.219 156 P C 1.557 178.845 177.300 -0.019 0.000 1.150 156 P CA 2.014 65.138 63.100 0.039 0.000 0.814 156 P CB -0.059 31.654 31.700 0.022 0.000 0.787 157 A N 0.726 123.499 122.820 -0.077 0.000 1.969 157 A HA -0.007 4.410 4.320 0.162 0.000 0.218 157 A C 2.437 179.930 177.584 -0.152 0.000 1.169 157 A CA 1.819 53.781 52.037 -0.124 0.000 0.635 157 A CB -1.473 17.431 19.000 -0.160 0.000 0.810 157 A HN 0.221 nan 8.150 nan 0.000 0.445 158 A N -0.374 122.345 122.820 -0.168 0.000 2.070 158 A HA 0.053 4.470 4.320 0.162 0.000 0.220 158 A C 1.965 179.418 177.584 -0.218 0.000 1.159 158 A CA 1.185 53.072 52.037 -0.250 0.000 0.656 158 A CB -0.510 18.285 19.000 -0.341 0.000 0.800 158 A HN 0.488 nan 8.150 nan 0.000 0.453 159 L N -0.670 120.494 121.223 -0.098 0.000 2.395 159 L HA -0.058 4.379 4.340 0.162 0.000 0.218 159 L C 1.742 178.572 176.870 -0.066 0.000 1.130 159 L CA 1.110 55.931 54.840 -0.033 0.000 0.826 159 L CB 0.044 42.166 42.059 0.104 0.000 0.941 159 L HN 0.450 nan 8.230 nan 0.000 0.451 160 V N -5.647 114.198 119.914 -0.115 0.000 3.382 160 V HA 0.573 4.790 4.120 0.162 0.000 0.296 160 V C 0.339 176.351 176.094 -0.136 0.000 1.529 160 V CA -0.047 62.208 62.300 -0.076 0.000 1.048 160 V CB 0.186 32.001 31.823 -0.014 0.000 0.878 160 V HN 0.069 nan 8.190 nan 0.000 0.442 161 A N 0.170 122.818 122.820 -0.286 0.000 2.449 161 A HA 0.835 5.252 4.320 0.162 0.000 0.302 161 A C -1.103 176.206 177.584 -0.457 0.000 1.048 161 A CA -0.439 51.452 52.037 -0.243 0.000 0.708 161 A CB 1.087 19.999 19.000 -0.148 0.000 1.274 161 A HN 0.490 nan 8.150 nan 0.000 0.410 162 H N 1.945 120.981 119.070 -0.057 0.000 2.792 162 H HA 0.513 5.162 4.556 0.155 0.000 0.298 162 H C -0.713 174.587 175.328 -0.047 0.000 1.042 162 H CA -0.310 55.701 56.048 -0.062 0.000 1.300 162 H CB 1.216 30.943 29.762 -0.059 0.000 1.431 162 H HN 0.716 nan 8.280 nan 0.000 0.496 163 V N 0.051 119.970 119.914 0.009 0.000 3.049 163 V HA 0.340 4.557 4.120 0.162 0.000 0.309 163 V C 1.129 177.232 176.094 0.015 0.000 1.148 163 V CA -0.808 61.502 62.300 0.017 0.000 0.990 163 V CB 1.880 33.704 31.823 0.003 0.000 1.039 163 V HN 0.670 nan 8.190 nan 0.000 0.430 164 T N -1.530 113.059 114.554 0.057 0.000 3.085 164 T HA 0.186 4.633 4.350 0.162 0.000 0.263 164 T C 0.755 175.539 174.700 0.139 0.000 1.127 164 T CA 0.929 63.106 62.100 0.129 0.000 1.103 164 T CB -0.112 68.844 68.868 0.147 0.000 0.921 164 T HN 1.280 nan 8.240 nan 0.000 0.510 165 S N 0.656 116.397 115.700 0.068 0.000 2.575 165 S HA 0.387 4.954 4.470 0.162 0.000 0.278 165 S C 0.876 175.493 174.600 0.029 0.000 1.139 165 S CA -1.056 57.178 58.200 0.057 0.000 0.954 165 S CB 1.514 64.752 63.200 0.064 0.000 1.054 165 S HN 0.470 nan 8.310 nan 0.000 0.483 166 R N 3.249 123.759 120.500 0.016 0.000 2.293 166 R HA 0.044 4.481 4.340 0.162 0.000 0.219 166 R C 0.934 177.313 176.300 0.132 0.000 1.091 166 R CA 1.043 57.169 56.100 0.043 0.000 1.004 166 R CB -0.369 29.943 30.300 0.021 0.000 0.865 166 R HN 0.497 nan 8.270 nan 0.000 0.469 167 K N 0.392 120.833 120.400 0.069 0.000 2.504 167 K HA 0.041 4.458 4.320 0.162 0.000 0.195 167 K C 0.186 176.820 176.600 0.056 0.000 1.036 167 K CA 0.373 56.664 56.287 0.006 0.000 0.984 167 K CB 0.183 32.655 32.500 -0.047 0.000 0.788 167 K HN 0.167 nan 8.250 nan 0.000 0.488 168 c N 2.333 121.002 118.600 0.115 0.000 3.247 168 c HA 0.125 4.792 4.570 0.162 0.000 0.573 168 c C 1.342 175.526 174.090 0.158 0.000 1.106 168 c CA -0.772 55.613 56.329 0.093 0.000 1.209 168 c CB -2.237 40.302 42.510 0.048 0.000 1.460 168 c HN 0.361 nan 8.230 nan 0.000 0.634 169 Y N 1.557 121.821 120.300 -0.060 0.000 2.163 169 Y HA 0.124 4.773 4.550 0.165 0.000 0.288 169 Y C 1.844 177.672 175.900 -0.120 0.000 1.136 169 Y CA 1.506 59.555 58.100 -0.085 0.000 1.147 169 Y CB -0.527 37.889 38.460 -0.074 0.000 0.987 169 Y HN 0.522 nan 8.280 nan 0.000 0.509 170 G N -2.830 106.015 108.800 0.075 0.000 2.949 170 G HA2 0.378 4.435 3.960 0.162 0.000 0.285 170 G HA3 0.378 4.435 3.960 0.162 0.000 0.285 170 G C -2.174 172.718 174.900 -0.014 0.000 1.395 170 G CA -1.178 43.908 45.100 -0.023 0.000 0.901 170 G HN -0.251 nan 8.290 nan 0.000 0.519 171 P HA -0.178 nan 4.420 nan 0.000 0.216 171 P C 2.335 179.632 177.300 -0.004 0.000 1.157 171 P CA 2.735 65.829 63.100 -0.011 0.000 0.880 171 P CB 0.128 31.823 31.700 -0.009 0.000 0.791 172 S N -0.492 115.204 115.700 -0.006 0.000 2.355 172 S HA -0.117 4.450 4.470 0.162 0.000 0.222 172 S C 2.171 176.766 174.600 -0.008 0.000 1.031 172 S CA 1.249 59.446 58.200 -0.006 0.000 0.993 172 S CB -1.617 61.578 63.200 -0.008 0.000 0.859 172 S HN 0.128 nan 8.310 nan 0.000 0.453 173 A N 1.645 124.460 122.820 -0.009 0.000 1.972 173 A HA -0.006 4.411 4.320 0.162 0.000 0.219 173 A C 2.363 179.946 177.584 -0.001 0.000 1.169 173 A CA 1.965 53.994 52.037 -0.014 0.000 0.635 173 A CB -1.501 17.484 19.000 -0.025 0.000 0.810 173 A HN 0.590 nan 8.150 nan 0.000 0.446 174 T N -0.153 114.405 114.554 0.007 0.000 2.770 174 T HA -0.084 4.363 4.350 0.162 0.000 0.263 174 T C 2.235 176.939 174.700 0.006 0.000 1.039 174 T CA 1.604 63.710 62.100 0.010 0.000 1.142 174 T CB -0.302 68.571 68.868 0.009 0.000 0.868 174 T HN 0.478 nan 8.240 nan 0.000 0.435 175 S N 0.909 116.611 115.700 0.003 0.000 2.399 175 S HA -0.123 4.444 4.470 0.162 0.000 0.231 175 S C 2.034 176.634 174.600 0.000 0.000 1.022 175 S CA 1.100 59.301 58.200 0.002 0.000 0.983 175 S CB -0.204 62.997 63.200 0.001 0.000 0.803 175 S HN 0.587 nan 8.310 nan 0.000 0.480 176 E N 0.897 121.095 120.200 -0.002 0.000 2.033 176 E HA -0.054 4.393 4.350 0.162 0.000 0.189 176 E C 1.634 178.233 176.600 -0.003 0.000 0.979 176 E CA 0.862 57.259 56.400 -0.005 0.000 0.802 176 E CB 0.065 29.759 29.700 -0.010 0.000 0.763 176 E HN 0.357 nan 8.360 nan 0.000 0.449 177 K N -1.141 119.259 120.400 -0.001 0.000 2.334 177 K HA 0.167 4.584 4.320 0.162 0.000 0.195 177 K C 0.229 176.837 176.600 0.013 0.000 1.045 177 K CA 0.136 56.425 56.287 0.004 0.000 1.004 177 K CB 0.932 33.433 32.500 0.001 0.000 0.837 177 K HN 0.076 nan 8.250 nan 0.000 0.510 178 c N 2.212 120.822 118.600 0.015 0.000 3.290 178 c HA 0.245 4.913 4.570 0.162 0.000 0.206 178 c C -1.728 172.372 174.090 0.016 0.000 1.639 178 c CA -1.311 55.031 56.329 0.022 0.000 1.408 178 c CB 0.346 42.873 42.510 0.028 0.000 2.197 178 c HN 0.238 nan 8.230 nan 0.000 0.508 179 P HA -0.116 nan 4.420 nan 0.000 0.216 179 P C 1.703 179.008 177.300 0.009 0.000 1.150 179 P CA 1.877 64.981 63.100 0.007 0.000 0.837 179 P CB 0.139 31.842 31.700 0.004 0.000 0.786 180 G N -0.284 108.523 108.800 0.011 0.000 2.448 180 G HA2 -0.240 3.817 3.960 0.162 0.000 0.219 180 G HA3 -0.240 3.817 3.960 0.162 0.000 0.219 180 G C 1.340 176.248 174.900 0.012 0.000 1.127 180 G CA 0.701 45.807 45.100 0.010 0.000 0.766 180 G HN 0.364 nan 8.290 nan 0.000 0.552 181 N N 0.247 118.957 118.700 0.017 0.000 2.392 181 N HA 0.303 5.140 4.740 0.162 0.000 0.177 181 N C 1.057 176.577 175.510 0.016 0.000 1.066 181 N CA 0.055 53.116 53.050 0.019 0.000 0.895 181 N CB 0.270 38.771 38.487 0.025 0.000 0.988 181 N HN 0.310 nan 8.380 nan 0.000 0.457 182 A N 0.767 123.595 122.820 0.013 0.000 2.511 182 A HA 0.044 4.461 4.320 0.162 0.000 0.242 182 A C 1.221 178.813 177.584 0.013 0.000 1.069 182 A CA -0.235 51.809 52.037 0.011 0.000 0.763 182 A CB 0.200 19.205 19.000 0.008 0.000 1.001 182 A HN 0.260 nan 8.150 nan 0.000 0.498 183 L N 1.677 122.910 121.223 0.017 0.000 2.042 183 L HA -0.162 4.275 4.340 0.162 0.000 0.210 183 L C 2.534 179.414 176.870 0.017 0.000 1.076 183 L CA 2.651 57.504 54.840 0.023 0.000 0.749 183 L CB -0.404 41.677 42.059 0.035 0.000 0.893 183 L HN 0.891 nan 8.230 nan 0.000 0.432 184 E N -0.269 119.939 120.200 0.013 0.000 2.482 184 E HA -0.191 4.256 4.350 0.162 0.000 0.196 184 E C 1.180 177.782 176.600 0.005 0.000 1.047 184 E CA 0.848 57.253 56.400 0.008 0.000 0.869 184 E CB -0.222 29.483 29.700 0.008 0.000 0.836 184 E HN 0.551 nan 8.360 nan 0.000 0.520 185 K N 0.009 120.412 120.400 0.005 0.000 2.397 185 K HA 0.246 4.663 4.320 0.162 0.000 0.202 185 K C 0.598 177.199 176.600 0.003 0.000 1.022 185 K CA 0.349 56.638 56.287 0.003 0.000 1.141 185 K CB 0.771 33.273 32.500 0.003 0.000 0.857 185 K HN 0.262 nan 8.250 nan 0.000 0.514 186 G N 0.873 109.676 108.800 0.004 0.000 2.176 186 G HA2 -0.216 3.841 3.960 0.162 0.000 0.232 186 G HA3 -0.216 3.841 3.960 0.162 0.000 0.232 186 G C 0.389 175.292 174.900 0.004 0.000 0.986 186 G CA -0.265 44.837 45.100 0.002 0.000 0.643 186 G HN 0.492 nan 8.290 nan 0.000 0.522 187 G N -0.751 108.054 108.800 0.008 0.000 2.568 187 G HA2 0.573 4.630 3.960 0.162 0.000 0.293 187 G HA3 0.573 4.630 3.960 0.162 0.000 0.293 187 G C 0.774 175.683 174.900 0.016 0.000 1.347 187 G CA 0.108 45.214 45.100 0.009 0.000 1.039 187 G HN 0.236 nan 8.290 nan 0.000 0.523 188 K N -0.544 119.867 120.400 0.019 0.000 2.418 188 K HA 0.304 4.721 4.320 0.162 0.000 0.195 188 K C 1.055 177.676 176.600 0.034 0.000 1.035 188 K CA 0.757 57.061 56.287 0.028 0.000 1.003 188 K CB 0.130 32.649 32.500 0.032 0.000 0.793 188 K HN 0.892 nan 8.250 nan 0.000 0.494 189 G N 0.878 109.693 108.800 0.026 0.000 2.408 189 G HA2 -0.184 3.873 3.960 0.162 0.000 0.682 189 G HA3 -0.184 3.873 3.960 0.162 0.000 0.682 189 G C -0.430 174.473 174.900 0.004 0.000 1.303 189 G CA -0.508 44.602 45.100 0.018 0.000 0.966 189 G HN 0.165 nan 8.290 nan 0.000 0.560 190 S N -0.903 114.789 115.700 -0.013 0.000 2.606 190 S HA 0.474 5.041 4.470 0.162 0.000 0.257 190 S C 1.854 176.422 174.600 -0.053 0.000 1.327 190 S CA 0.223 58.407 58.200 -0.027 0.000 0.984 190 S CB 0.742 63.918 63.200 -0.041 0.000 0.941 190 S HN 0.955 nan 8.310 nan 0.000 0.576 191 I N 0.946 121.477 120.570 -0.065 0.000 2.151 191 I HA -0.229 4.038 4.170 0.162 0.000 0.243 191 I C 2.732 178.754 176.117 -0.159 0.000 1.080 191 I CA 1.879 63.112 61.300 -0.112 0.000 1.339 191 I CB -0.979 36.932 38.000 -0.148 0.000 1.039 191 I HN 0.754 nan 8.210 nan 0.000 0.409 192 T N -0.214 114.204 114.554 -0.227 0.000 2.788 192 T HA -0.173 4.274 4.350 0.162 0.000 0.268 192 T C 1.738 176.286 174.700 -0.252 0.000 1.044 192 T CA 1.322 63.210 62.100 -0.354 0.000 1.139 192 T CB -0.244 68.256 68.868 -0.613 0.000 0.867 192 T HN 0.413 nan 8.240 nan 0.000 0.454 193 E N 0.989 121.090 120.200 -0.166 0.000 2.072 193 E HA -0.126 4.322 4.350 0.162 0.000 0.191 193 E C 2.535 179.106 176.600 -0.048 0.000 0.985 193 E CA 0.897 57.241 56.400 -0.093 0.000 0.801 193 E CB -0.081 29.596 29.700 -0.038 0.000 0.750 193 E HN 0.547 nan 8.360 nan 0.000 0.452 194 Q N 0.467 120.244 119.800 -0.037 0.000 2.119 194 Q HA -0.122 4.315 4.340 0.162 0.000 0.201 194 Q C 2.417 178.416 176.000 -0.002 0.000 0.972 194 Q CA 0.712 56.516 55.803 0.001 0.000 0.847 194 Q CB -0.115 28.631 28.738 0.013 0.000 0.903 194 Q HN 0.316 nan 8.270 nan 0.000 0.433 195 L N 0.686 121.885 121.223 -0.040 0.000 2.012 195 L HA -0.234 4.203 4.340 0.162 0.000 0.210 195 L C 2.085 178.969 176.870 0.023 0.000 1.073 195 L CA 1.289 56.119 54.840 -0.016 0.000 0.748 195 L CB -0.157 41.874 42.059 -0.047 0.000 0.891 195 L HN 0.236 nan 8.230 nan 0.000 0.431 196 L N -0.183 121.026 121.223 -0.023 0.000 2.093 196 L HA -0.208 4.229 4.340 0.162 0.000 0.208 196 L C 2.333 179.265 176.870 0.102 0.000 1.085 196 L CA 0.977 55.813 54.840 -0.006 0.000 0.755 196 L CB -0.763 41.216 42.059 -0.133 0.000 0.904 196 L HN 0.394 nan 8.230 nan 0.000 0.435 197 N N 0.384 119.120 118.700 0.059 0.000 2.142 197 N HA -0.130 4.707 4.740 0.162 0.000 0.186 197 N C 1.889 177.453 175.510 0.089 0.000 1.023 197 N CA 1.494 54.591 53.050 0.078 0.000 0.852 197 N CB -0.260 38.271 38.487 0.073 0.000 0.998 197 N HN 0.287 nan 8.380 nan 0.000 0.424 198 A N 0.646 123.518 122.820 0.088 0.000 1.972 198 A HA -0.075 4.342 4.320 0.162 0.000 0.219 198 A C 1.061 178.701 177.584 0.094 0.000 1.169 198 A CA 0.781 52.869 52.037 0.085 0.000 0.635 198 A CB -0.416 18.630 19.000 0.076 0.000 0.810 198 A HN 0.393 nan 8.150 nan 0.000 0.446 199 R N -1.640 118.946 120.500 0.143 0.000 3.205 199 R HA -0.171 4.266 4.340 0.162 0.000 0.249 199 R C 0.204 176.545 176.300 0.068 0.000 0.937 199 R CA 0.093 56.267 56.100 0.123 0.000 0.641 199 R CB -2.032 28.274 30.300 0.011 0.000 1.114 199 R HN 0.889 nan 8.270 nan 0.000 0.451 200 A N 0.806 123.691 122.820 0.109 0.000 2.507 200 A HA -0.005 4.412 4.320 0.162 0.000 0.235 200 A C 1.168 178.784 177.584 0.053 0.000 1.070 200 A CA 0.408 52.499 52.037 0.090 0.000 0.768 200 A CB 0.231 19.297 19.000 0.111 0.000 1.011 200 A HN 0.573 nan 8.150 nan 0.000 0.502 201 D N -0.260 120.159 120.400 0.032 0.000 2.144 201 D HA -0.040 4.697 4.640 0.162 0.000 0.199 201 D C 0.035 176.334 176.300 -0.003 0.000 0.984 201 D CA 1.564 55.560 54.000 -0.007 0.000 0.834 201 D CB 0.015 40.806 40.800 -0.014 0.000 0.955 201 D HN 0.211 nan 8.370 nan 0.000 0.465 202 V N 0.814 120.736 119.914 0.013 0.000 2.569 202 V HA 0.255 4.472 4.120 0.162 0.000 0.301 202 V C -0.445 175.671 176.094 0.036 0.000 1.044 202 V CA -0.487 61.818 62.300 0.008 0.000 0.874 202 V CB 2.210 34.007 31.823 -0.044 0.000 1.002 202 V HN -0.123 nan 8.190 nan 0.000 0.424 203 T N 6.724 121.307 114.554 0.048 0.000 2.881 203 T HA 0.724 5.171 4.350 0.162 0.000 0.291 203 T C -0.759 173.957 174.700 0.026 0.000 0.990 203 T CA -0.344 61.783 62.100 0.045 0.000 0.976 203 T CB 1.004 69.906 68.868 0.057 0.000 0.970 203 T HN 0.383 nan 8.240 nan 0.000 0.438 204 L N 2.697 123.955 121.223 0.059 0.000 2.438 204 L HA 0.876 5.313 4.340 0.162 0.000 0.270 204 L C 0.444 177.410 176.870 0.158 0.000 0.972 204 L CA -0.595 54.334 54.840 0.148 0.000 0.831 204 L CB 2.021 44.224 42.059 0.240 0.000 1.273 204 L HN 0.914 nan 8.230 nan 0.000 0.405 205 G N 1.337 110.241 108.800 0.174 0.000 2.356 205 G HA2 0.475 4.532 3.960 0.162 0.000 0.281 205 G HA3 0.475 4.532 3.960 0.162 0.000 0.281 205 G C -0.918 174.057 174.900 0.126 0.000 1.246 205 G CA 0.012 45.213 45.100 0.168 0.000 0.889 205 G HN 0.757 nan 8.290 nan 0.000 0.486 206 G N -2.031 106.823 108.800 0.091 0.000 2.531 206 G HA2 0.609 4.666 3.960 0.162 0.000 0.281 206 G HA3 0.609 4.666 3.960 0.162 0.000 0.281 206 G C 1.062 175.990 174.900 0.046 0.000 1.382 206 G CA 0.572 45.713 45.100 0.067 0.000 1.045 206 G HN 2.345 nan 8.290 nan 0.000 0.533 207 G N -2.277 106.562 108.800 0.065 0.000 2.165 207 G HA2 0.150 4.207 3.960 0.162 0.000 0.226 207 G HA3 0.150 4.207 3.960 0.162 0.000 0.226 207 G C 1.102 176.109 174.900 0.179 0.000 1.035 207 G CA 0.947 46.108 45.100 0.102 0.000 0.744 207 G HN 1.589 nan 8.290 nan 0.000 0.501 208 A N -0.009 122.868 122.820 0.095 0.000 2.019 208 A HA 0.037 4.454 4.320 0.162 0.000 0.219 208 A C 2.165 179.862 177.584 0.188 0.000 1.164 208 A CA 2.395 54.492 52.037 0.099 0.000 0.644 208 A CB -0.308 18.674 19.000 -0.030 0.000 0.805 208 A HN 0.734 nan 8.150 nan 0.000 0.449 209 K N -0.566 119.915 120.400 0.133 0.000 2.044 209 K HA -0.178 4.239 4.320 0.162 0.000 0.210 209 K C 1.751 178.416 176.600 0.108 0.000 1.049 209 K CA 1.995 58.345 56.287 0.104 0.000 0.927 209 K CB -0.402 32.150 32.500 0.086 0.000 0.713 209 K HN 0.415 nan 8.250 nan 0.000 0.443 210 T N 0.524 115.140 114.554 0.103 0.000 2.962 210 T HA -0.061 4.386 4.350 0.162 0.000 0.270 210 T C 1.212 175.868 174.700 -0.074 0.000 1.088 210 T CA 0.915 63.013 62.100 -0.002 0.000 1.127 210 T CB -0.219 68.611 68.868 -0.064 0.000 0.883 210 T HN 0.183 nan 8.240 nan 0.000 0.493 211 F N 1.357 121.281 119.950 -0.044 0.000 2.546 211 F HA 0.182 4.804 4.527 0.158 0.000 0.298 211 F C 2.334 178.104 175.800 -0.050 0.000 1.120 211 F CA 0.160 58.119 58.000 -0.069 0.000 1.456 211 F CB -0.356 38.580 39.000 -0.106 0.000 1.088 211 F HN 0.144 nan 8.300 nan 0.000 0.572 212 A N -0.688 122.200 122.820 0.114 0.000 2.119 212 A HA -0.030 4.387 4.320 0.162 0.000 0.216 212 A C 1.058 178.663 177.584 0.034 0.000 1.152 212 A CA 0.187 52.262 52.037 0.063 0.000 0.708 212 A CB -0.473 18.556 19.000 0.048 0.000 0.805 212 A HN 0.265 nan 8.150 nan 0.000 0.460 213 E N 0.985 121.193 120.200 0.013 0.000 2.404 213 E HA 0.264 4.711 4.350 0.162 0.000 0.261 213 E C 0.040 176.643 176.600 0.005 0.000 1.074 213 E CA 0.410 56.809 56.400 -0.000 0.000 0.917 213 E CB 0.510 30.197 29.700 -0.022 0.000 0.965 213 E HN 0.458 nan 8.360 nan 0.000 0.433 214 T N -1.427 113.134 114.554 0.013 0.000 2.902 214 T HA 0.589 5.036 4.350 0.162 0.000 0.283 214 T C 0.024 174.741 174.700 0.027 0.000 1.009 214 T CA -1.073 61.042 62.100 0.026 0.000 1.051 214 T CB 1.610 70.498 68.868 0.032 0.000 0.999 214 T HN 0.477 nan 8.240 nan 0.000 0.474 215 A N 1.895 124.745 122.820 0.051 0.000 2.386 215 A HA 0.517 4.934 4.320 0.162 0.000 0.248 215 A C 1.451 179.065 177.584 0.050 0.000 1.082 215 A CA -0.123 51.950 52.037 0.059 0.000 0.789 215 A CB -0.002 19.065 19.000 0.112 0.000 1.025 215 A HN 1.169 nan 8.150 nan 0.000 0.490 216 T N -1.953 112.625 114.554 0.039 0.000 3.069 216 T HA 0.577 5.024 4.350 0.162 0.000 0.252 216 T C 0.359 175.073 174.700 0.023 0.000 1.053 216 T CA 0.676 62.791 62.100 0.026 0.000 0.964 216 T CB -0.252 68.626 68.868 0.017 0.000 1.005 216 T HN 1.886 nan 8.240 nan 0.000 0.532 217 A N -0.553 122.287 122.820 0.032 0.000 2.511 217 A HA 0.799 5.216 4.320 0.162 0.000 0.293 217 A C 0.352 177.949 177.584 0.023 0.000 1.098 217 A CA -0.185 51.862 52.037 0.018 0.000 0.643 217 A CB 0.470 19.478 19.000 0.013 0.000 1.302 217 A HN 1.507 nan 8.150 nan 0.000 0.446 218 G N -0.459 108.332 108.800 -0.015 0.000 2.741 218 G HA2 -0.068 3.989 3.960 0.162 0.000 0.222 218 G HA3 -0.068 3.989 3.960 0.162 0.000 0.222 218 G C 0.635 175.438 174.900 -0.163 0.000 1.364 218 G CA 1.097 46.162 45.100 -0.058 0.000 0.866 218 G HN 1.650 nan 8.290 nan 0.000 0.555 219 E N -0.920 119.039 120.200 -0.401 0.000 2.153 219 E HA -0.068 4.379 4.350 0.162 0.000 0.194 219 E C 1.160 177.323 176.600 -0.728 0.000 0.988 219 E CA 1.605 57.541 56.400 -0.774 0.000 0.811 219 E CB -0.075 28.738 29.700 -1.479 0.000 0.746 219 E HN 0.545 nan 8.360 nan 0.000 0.466 220 W N 1.949 123.256 121.300 0.012 0.000 3.015 220 W HA 0.227 4.984 4.660 0.163 0.000 0.429 220 W C 0.084 176.608 176.519 0.008 0.000 0.976 220 W CA -0.731 56.622 57.345 0.013 0.000 2.086 220 W CB -0.520 28.952 29.460 0.019 0.000 1.125 220 W HN 0.151 nan 8.180 nan 0.000 0.721 221 Q N 0.433 120.290 119.800 0.095 0.000 2.283 221 Q HA 0.229 4.667 4.340 0.162 0.000 0.301 221 Q C 1.481 177.522 176.000 0.069 0.000 1.063 221 Q CA 2.169 58.014 55.803 0.068 0.000 0.952 221 Q CB 0.486 29.235 28.738 0.019 0.000 1.166 221 Q HN 0.482 nan 8.270 nan 0.000 0.381 222 G N 3.128 111.967 108.800 0.064 0.000 2.234 222 G HA2 -0.293 3.764 3.960 0.162 0.000 0.260 222 G HA3 -0.293 3.764 3.960 0.162 0.000 0.260 222 G C -0.270 174.669 174.900 0.066 0.000 0.987 222 G CA 0.409 45.540 45.100 0.052 0.000 0.625 222 G HN 0.569 nan 8.290 nan 0.000 0.532 223 K N 1.626 122.086 120.400 0.100 0.000 2.118 223 K HA 0.528 4.945 4.320 0.162 0.000 0.267 223 K C 1.089 177.736 176.600 0.079 0.000 0.991 223 K CA 0.114 56.463 56.287 0.102 0.000 0.916 223 K CB 0.974 33.570 32.500 0.160 0.000 1.041 223 K HN 0.350 nan 8.250 nan 0.000 0.455 224 T N -1.014 113.574 114.554 0.057 0.000 2.802 224 T HA 0.076 4.523 4.350 0.162 0.000 0.305 224 T C 1.465 176.190 174.700 0.042 0.000 1.053 224 T CA -0.423 61.704 62.100 0.045 0.000 1.058 224 T CB 0.345 69.239 68.868 0.044 0.000 0.988 224 T HN 0.468 nan 8.240 nan 0.000 0.539 225 L N 0.145 121.389 121.223 0.035 0.000 2.201 225 L HA 0.009 4.446 4.340 0.162 0.000 0.212 225 L C 3.144 180.088 176.870 0.124 0.000 1.105 225 L CA 1.156 56.010 54.840 0.024 0.000 0.775 225 L CB -0.600 41.396 42.059 -0.104 0.000 0.913 225 L HN 0.779 nan 8.230 nan 0.000 0.440 226 R N 0.855 121.447 120.500 0.155 0.000 2.073 226 R HA -0.190 4.247 4.340 0.162 0.000 0.234 226 R C 2.072 178.355 176.300 -0.029 0.000 1.134 226 R CA 1.684 57.805 56.100 0.035 0.000 0.952 226 R CB -0.065 30.234 30.300 -0.002 0.000 0.850 226 R HN 0.376 nan 8.270 nan 0.000 0.433 227 E N 0.149 120.347 120.200 -0.003 0.000 2.110 227 E HA -0.271 4.176 4.350 0.162 0.000 0.193 227 E C 2.081 178.657 176.600 -0.040 0.000 0.988 227 E CA 1.386 57.785 56.400 -0.002 0.000 0.804 227 E CB -0.060 29.661 29.700 0.035 0.000 0.745 227 E HN 0.453 nan 8.360 nan 0.000 0.458 228 Q N 0.606 120.352 119.800 -0.090 0.000 2.061 228 Q HA -0.221 4.216 4.340 0.162 0.000 0.204 228 Q C 2.192 177.989 176.000 -0.338 0.000 0.984 228 Q CA 1.584 57.196 55.803 -0.319 0.000 0.846 228 Q CB -0.162 28.368 28.738 -0.347 0.000 0.902 228 Q HN 0.252 nan 8.270 nan 0.000 0.421 229 A N 0.573 123.260 122.820 -0.223 0.000 1.883 229 A HA -0.311 4.107 4.320 0.162 0.000 0.217 229 A C 2.007 179.584 177.584 -0.012 0.000 1.186 229 A CA 1.940 53.853 52.037 -0.207 0.000 0.624 229 A CB -0.933 17.832 19.000 -0.391 0.000 0.822 229 A HN 0.543 nan 8.150 nan 0.000 0.444 230 Q N -0.167 119.607 119.800 -0.044 0.000 2.061 230 Q HA -0.104 4.333 4.340 0.162 0.000 0.204 230 Q C 2.045 178.056 176.000 0.018 0.000 0.984 230 Q CA 2.519 58.322 55.803 0.001 0.000 0.846 230 Q CB -0.673 28.058 28.738 -0.013 0.000 0.902 230 Q HN 0.575 nan 8.270 nan 0.000 0.421 231 A N 0.199 123.016 122.820 -0.005 0.000 2.019 231 A HA -0.148 4.269 4.320 0.162 0.000 0.219 231 A C 1.800 179.417 177.584 0.054 0.000 1.164 231 A CA 1.495 53.563 52.037 0.052 0.000 0.644 231 A CB -0.379 18.698 19.000 0.128 0.000 0.805 231 A HN 0.399 nan 8.150 nan 0.000 0.449 232 R N -1.505 118.979 120.500 -0.027 0.000 2.334 232 R HA 0.258 4.695 4.340 0.162 0.000 0.220 232 R C 1.075 177.379 176.300 0.006 0.000 0.917 232 R CA 0.489 56.586 56.100 -0.005 0.000 1.073 232 R CB 0.040 30.274 30.300 -0.110 0.000 1.056 232 R HN 0.645 nan 8.270 nan 0.000 0.506 233 G N 0.221 109.036 108.800 0.026 0.000 2.141 233 G HA2 -0.300 3.757 3.960 0.162 0.000 0.231 233 G HA3 -0.300 3.757 3.960 0.162 0.000 0.231 233 G C -0.163 174.702 174.900 -0.059 0.000 0.984 233 G CA -0.460 44.624 45.100 -0.027 0.000 0.660 233 G HN 0.288 nan 8.290 nan 0.000 0.525 234 Y N 1.082 121.339 120.300 -0.072 0.000 2.480 234 Y HA 0.371 5.016 4.550 0.157 0.000 0.338 234 Y C 1.407 177.261 175.900 -0.077 0.000 1.220 234 Y CA 0.373 58.426 58.100 -0.079 0.000 1.430 234 Y CB 0.541 38.939 38.460 -0.103 0.000 1.311 234 Y HN 0.261 nan 8.280 nan 0.000 0.575 235 Q N 3.649 123.494 119.800 0.076 0.000 2.349 235 Q HA 0.362 4.799 4.340 0.162 0.000 0.254 235 Q C -1.204 174.796 176.000 0.001 0.000 0.980 235 Q CA -0.317 55.498 55.803 0.020 0.000 0.924 235 Q CB 0.862 29.598 28.738 -0.003 0.000 1.209 235 Q HN 0.490 nan 8.270 nan 0.000 0.445 236 L N 3.629 124.825 121.223 -0.045 0.000 2.289 236 L HA 0.553 4.990 4.340 0.162 0.000 0.285 236 L C -0.114 176.682 176.870 -0.123 0.000 1.049 236 L CA -0.859 53.906 54.840 -0.124 0.000 0.804 236 L CB 1.151 43.114 42.059 -0.161 0.000 1.195 236 L HN 0.397 nan 8.230 nan 0.000 0.428 237 V N -0.161 119.647 119.914 -0.177 0.000 3.001 237 V HA 0.754 4.971 4.120 0.162 0.000 0.314 237 V C 0.149 176.081 176.094 -0.270 0.000 1.099 237 V CA -0.058 62.162 62.300 -0.135 0.000 0.989 237 V CB 1.968 33.783 31.823 -0.014 0.000 1.040 237 V HN 0.785 nan 8.190 nan 0.000 0.434 238 S N -0.786 114.844 115.700 -0.116 0.000 2.820 238 S HA 0.358 4.925 4.470 0.162 0.000 0.265 238 S C -0.141 174.573 174.600 0.190 0.000 1.043 238 S CA 0.352 58.475 58.200 -0.128 0.000 1.245 238 S CB -0.220 62.920 63.200 -0.100 0.000 1.187 238 S HN 1.306 nan 8.310 nan 0.000 0.673 239 D N -0.143 120.453 120.400 0.326 0.000 2.692 239 D HA 0.661 5.398 4.640 0.162 0.000 0.303 239 D C 0.970 177.380 176.300 0.182 0.000 1.278 239 D CA -0.184 53.986 54.000 0.283 0.000 0.852 239 D CB 0.842 41.714 40.800 0.120 0.000 1.375 239 D HN 0.021 nan 8.370 nan 0.000 0.453 240 A N 0.099 122.929 122.820 0.017 0.000 1.902 240 A HA 0.195 4.612 4.320 0.162 0.000 0.217 240 A C 2.129 179.709 177.584 -0.006 0.000 1.181 240 A CA 2.739 54.743 52.037 -0.056 0.000 0.623 240 A CB -1.297 17.652 19.000 -0.086 0.000 0.818 240 A HN 0.783 nan 8.150 nan 0.000 0.443 241 A N 0.425 123.252 122.820 0.012 0.000 1.877 241 A HA -0.114 4.303 4.320 0.162 0.000 0.216 241 A C 2.538 180.136 177.584 0.023 0.000 1.186 241 A CA 2.478 54.522 52.037 0.012 0.000 0.620 241 A CB -1.015 17.991 19.000 0.011 0.000 0.822 241 A HN 0.961 nan 8.150 nan 0.000 0.443 242 S N -0.285 115.443 115.700 0.046 0.000 2.383 242 S HA -0.125 4.442 4.470 0.162 0.000 0.227 242 S C 1.863 176.499 174.600 0.060 0.000 1.026 242 S CA 1.317 59.545 58.200 0.046 0.000 0.981 242 S CB -0.697 62.529 63.200 0.042 0.000 0.818 242 S HN 0.457 nan 8.310 nan 0.000 0.472 243 L N 2.843 124.130 121.223 0.108 0.000 2.012 243 L HA -0.060 4.377 4.340 0.162 0.000 0.210 243 L C 1.923 178.811 176.870 0.030 0.000 1.073 243 L CA 1.906 56.807 54.840 0.102 0.000 0.748 243 L CB -1.180 40.957 42.059 0.130 0.000 0.891 243 L HN 0.176 nan 8.230 nan 0.000 0.431 244 N N -0.573 118.132 118.700 0.008 0.000 2.223 244 N HA -0.129 4.708 4.740 0.162 0.000 0.185 244 N C 1.730 177.236 175.510 -0.006 0.000 1.016 244 N CA 1.469 54.513 53.050 -0.010 0.000 0.863 244 N CB -0.310 38.168 38.487 -0.015 0.000 0.983 244 N HN 0.377 nan 8.380 nan 0.000 0.429 245 S N 0.030 115.731 115.700 0.002 0.000 2.607 245 S HA 0.079 4.646 4.470 0.162 0.000 0.224 245 S C 0.664 175.262 174.600 -0.003 0.000 0.969 245 S CA -0.132 58.067 58.200 -0.001 0.000 0.927 245 S CB 0.302 63.504 63.200 0.002 0.000 0.772 245 S HN -0.005 nan 8.310 nan 0.000 0.533 246 V N 3.363 123.275 119.914 -0.002 0.000 2.521 246 V HA 0.093 4.310 4.120 0.162 0.000 0.286 246 V C 1.563 177.648 176.094 -0.016 0.000 1.034 246 V CA 0.514 62.809 62.300 -0.008 0.000 1.045 246 V CB 0.884 32.704 31.823 -0.004 0.000 0.974 246 V HN 0.546 nan 8.190 nan 0.000 0.480 247 T N 0.814 115.358 114.554 -0.017 0.000 3.015 247 T HA 0.207 4.654 4.350 0.162 0.000 0.250 247 T C 0.334 175.020 174.700 -0.025 0.000 1.057 247 T CA 0.202 62.291 62.100 -0.019 0.000 1.066 247 T CB 0.165 69.024 68.868 -0.014 0.000 0.959 247 T HN 0.810 nan 8.240 nan 0.000 0.488 248 E N 0.087 120.271 120.200 -0.027 0.000 2.412 248 E HA 0.667 5.114 4.350 0.162 0.000 0.279 248 E C -1.918 174.660 176.600 -0.038 0.000 0.984 248 E CA -1.617 54.763 56.400 -0.033 0.000 0.788 248 E CB 1.817 31.502 29.700 -0.026 0.000 1.277 248 E HN 0.200 nan 8.360 nan 0.000 0.455 249 A N 2.017 124.810 122.820 -0.046 0.000 2.437 249 A HA 0.726 5.143 4.320 0.162 0.000 0.293 249 A C -1.239 176.314 177.584 -0.051 0.000 1.038 249 A CA -0.473 51.534 52.037 -0.050 0.000 0.708 249 A CB 0.953 19.923 19.000 -0.051 0.000 1.251 249 A HN 0.851 nan 8.150 nan 0.000 0.409 250 N N 0.530 119.195 118.700 -0.058 0.000 3.378 250 N HA 0.208 5.045 4.740 0.162 0.000 0.294 250 N C 0.119 175.583 175.510 -0.077 0.000 1.544 250 N CA -0.642 52.377 53.050 -0.052 0.000 0.872 250 N CB 0.299 38.764 38.487 -0.036 0.000 1.670 250 N HN 0.170 nan 8.380 nan 0.000 0.551 251 Q N -0.599 119.163 119.800 -0.063 0.000 2.291 251 Q HA -0.021 4.416 4.340 0.162 0.000 0.205 251 Q C 0.870 176.807 176.000 -0.106 0.000 0.970 251 Q CA 1.489 57.241 55.803 -0.085 0.000 0.876 251 Q CB -0.238 28.470 28.738 -0.049 0.000 0.935 251 Q HN 0.619 nan 8.270 nan 0.000 0.455 252 Q N 0.765 120.516 119.800 -0.082 0.000 2.137 252 Q HA -0.034 4.403 4.340 0.162 0.000 0.198 252 Q C 0.371 176.308 176.000 -0.105 0.000 0.960 252 Q CA 0.998 56.755 55.803 -0.078 0.000 0.847 252 Q CB 0.300 29.010 28.738 -0.047 0.000 0.915 252 Q HN 0.264 nan 8.270 nan 0.000 0.448 253 K N -0.146 120.188 120.400 -0.110 0.000 2.920 253 K HA 0.367 4.784 4.320 0.162 0.000 0.175 253 K C -2.901 173.618 176.600 -0.135 0.000 1.099 253 K CA -1.648 54.572 56.287 -0.112 0.000 0.939 253 K CB 1.350 33.812 32.500 -0.062 0.000 1.148 253 K HN -0.117 nan 8.250 nan 0.000 0.613 254 P HA 0.015 nan 4.420 nan 0.000 0.271 254 P C -0.527 176.737 177.300 -0.060 0.000 1.218 254 P CA -0.597 62.371 63.100 -0.220 0.000 0.780 254 P CB 0.888 32.300 31.700 -0.480 0.000 0.901 255 L N 4.320 125.553 121.223 0.017 0.000 2.289 255 L HA 0.471 4.908 4.340 0.162 0.000 0.285 255 L C -0.874 176.050 176.870 0.091 0.000 1.049 255 L CA -0.542 54.325 54.840 0.046 0.000 0.804 255 L CB 0.553 42.618 42.059 0.009 0.000 1.195 255 L HN 0.186 nan 8.230 nan 0.000 0.428 256 L N 5.493 126.740 121.223 0.040 0.000 2.388 256 L HA 0.750 5.187 4.340 0.162 0.000 0.267 256 L C -0.203 176.518 176.870 -0.249 0.000 0.995 256 L CA -0.051 54.732 54.840 -0.094 0.000 0.864 256 L CB 1.250 43.185 42.059 -0.206 0.000 1.216 256 L HN 0.671 nan 8.230 nan 0.000 0.430 257 G N 5.658 114.279 108.800 -0.298 0.000 2.335 257 G HA2 0.581 4.638 3.960 0.162 0.000 0.314 257 G HA3 0.581 4.638 3.960 0.162 0.000 0.314 257 G C -1.080 173.246 174.900 -0.956 0.000 1.129 257 G CA -0.438 44.247 45.100 -0.693 0.000 0.912 257 G HN 0.531 nan 8.290 nan 0.000 0.443 258 L N 2.871 123.473 121.223 -1.035 0.000 2.366 258 L HA 0.351 4.788 4.340 0.162 0.000 0.266 258 L C -0.208 176.290 176.870 -0.620 0.000 1.010 258 L CA -0.622 53.810 54.840 -0.681 0.000 0.879 258 L CB 1.122 42.867 42.059 -0.524 0.000 1.228 258 L HN 0.546 nan 8.230 nan 0.000 0.439 259 F N 1.479 121.393 119.950 -0.060 0.000 2.695 259 F HA 0.494 5.117 4.527 0.159 0.000 0.303 259 F C 1.063 176.848 175.800 -0.026 0.000 1.091 259 F CA -0.283 57.692 58.000 -0.042 0.000 1.300 259 F CB 0.495 39.473 39.000 -0.037 0.000 1.071 259 F HN 0.440 nan 8.300 nan 0.000 0.578 260 A N -0.633 122.241 122.820 0.090 0.000 2.612 260 A HA 0.394 4.811 4.320 0.162 0.000 0.293 260 A C 0.049 177.655 177.584 0.038 0.000 1.075 260 A CA -0.479 51.598 52.037 0.067 0.000 0.680 260 A CB 0.359 19.407 19.000 0.081 0.000 1.279 260 A HN 0.009 nan 8.150 nan 0.000 0.411 261 D N 0.149 120.572 120.400 0.040 0.000 2.117 261 D HA 0.154 4.891 4.640 0.162 0.000 0.198 261 D C 1.229 177.568 176.300 0.065 0.000 0.982 261 D CA 2.770 56.797 54.000 0.045 0.000 0.828 261 D CB 0.098 40.922 40.800 0.039 0.000 0.967 261 D HN 0.729 nan 8.370 nan 0.000 0.464 262 G N -1.040 107.799 108.800 0.065 0.000 3.410 262 G HA2 0.188 4.245 3.960 0.162 0.000 0.189 262 G HA3 0.188 4.245 3.960 0.162 0.000 0.189 262 G C -0.201 174.744 174.900 0.075 0.000 1.404 262 G CA -0.485 44.663 45.100 0.079 0.000 0.898 262 G HN 0.062 nan 8.290 nan 0.000 0.650 263 N N 0.598 119.340 118.700 0.070 0.000 2.453 263 N HA 0.204 5.041 4.740 0.162 0.000 0.253 263 N C 0.301 175.846 175.510 0.058 0.000 1.252 263 N CA 0.176 53.264 53.050 0.063 0.000 0.917 263 N CB 0.768 39.289 38.487 0.057 0.000 1.117 263 N HN 0.269 nan 8.380 nan 0.000 0.442 264 M N 1.481 121.116 119.600 0.058 0.000 2.198 264 M HA 0.212 4.789 4.480 0.162 0.000 0.315 264 M C -1.905 174.414 176.300 0.032 0.000 1.134 264 M CA -1.236 54.096 55.300 0.053 0.000 1.171 264 M CB 0.107 32.739 32.600 0.054 0.000 1.413 264 M HN 0.230 nan 8.290 nan 0.000 0.467 265 P HA 0.070 nan 4.420 nan 0.000 0.271 265 P C -0.729 176.576 177.300 0.009 0.000 1.216 265 P CA -0.332 62.780 63.100 0.021 0.000 0.776 265 P CB 0.420 32.133 31.700 0.022 0.000 0.881 266 V N 4.443 124.367 119.914 0.016 0.000 2.715 266 V HA 0.044 4.261 4.120 0.162 0.000 0.299 266 V C 1.968 178.072 176.094 0.017 0.000 1.054 266 V CA 0.046 62.350 62.300 0.007 0.000 1.077 266 V CB 0.463 32.300 31.823 0.023 0.000 0.972 266 V HN 0.541 nan 8.190 nan 0.000 0.484 267 R N 3.758 124.234 120.500 -0.040 0.000 2.073 267 R HA -0.034 4.403 4.340 0.162 0.000 0.234 267 R C -0.298 176.137 176.300 0.224 0.000 1.134 267 R CA 1.290 57.366 56.100 -0.040 0.000 0.952 267 R CB 0.122 30.212 30.300 -0.351 0.000 0.850 267 R HN 0.656 nan 8.270 nan 0.000 0.433 268 W N 0.258 121.558 121.300 -0.001 0.000 2.844 268 W HA 0.460 5.219 4.660 0.166 0.000 0.340 268 W C -0.822 175.689 176.519 -0.014 0.000 1.093 268 W CA -0.971 56.372 57.345 -0.004 0.000 1.212 268 W CB 0.765 30.218 29.460 -0.011 0.000 1.422 268 W HN -0.069 nan 8.180 nan 0.000 0.515 269 L N 1.931 123.279 121.223 0.208 0.000 2.334 269 L HA 1.014 5.451 4.340 0.162 0.000 0.272 269 L C 0.618 177.522 176.870 0.056 0.000 1.020 269 L CA -0.711 54.189 54.840 0.099 0.000 0.812 269 L CB 1.663 43.758 42.059 0.060 0.000 1.264 269 L HN 0.536 nan 8.230 nan 0.000 0.439 270 G N 0.971 109.791 108.800 0.033 0.000 2.559 270 G HA2 0.561 4.618 3.960 0.162 0.000 0.291 270 G HA3 0.561 4.618 3.960 0.162 0.000 0.291 270 G C -3.172 171.731 174.900 0.004 0.000 1.424 270 G CA -0.664 44.441 45.100 0.009 0.000 0.786 270 G HN 0.294 nan 8.290 nan 0.000 0.485 271 P HA 0.268 nan 4.420 nan 0.000 0.274 271 P C -0.272 177.020 177.300 -0.014 0.000 1.231 271 P CA -0.423 62.675 63.100 -0.003 0.000 0.790 271 P CB 0.998 32.700 31.700 0.004 0.000 0.951 272 K N 1.066 121.450 120.400 -0.027 0.000 2.414 272 K HA 0.331 4.748 4.320 0.162 0.000 0.272 272 K C 0.155 176.732 176.600 -0.039 0.000 0.993 272 K CA -0.413 55.840 56.287 -0.056 0.000 0.964 272 K CB 0.218 32.682 32.500 -0.060 0.000 0.925 272 K HN 0.574 nan 8.250 nan 0.000 0.487 273 A N 2.230 125.008 122.820 -0.070 0.000 2.425 273 A HA 0.254 4.671 4.320 0.162 0.000 0.242 273 A C -0.008 177.583 177.584 0.012 0.000 1.077 273 A CA 0.158 52.193 52.037 -0.003 0.000 0.781 273 A CB 0.200 19.221 19.000 0.035 0.000 1.020 273 A HN 0.845 nan 8.150 nan 0.000 0.494 274 T N -1.478 113.110 114.554 0.057 0.000 2.865 274 T HA 0.492 4.939 4.350 0.162 0.000 0.294 274 T C -0.559 174.213 174.700 0.120 0.000 1.119 274 T CA -0.525 61.622 62.100 0.078 0.000 1.007 274 T CB 0.700 69.607 68.868 0.066 0.000 1.225 274 T HN 0.617 nan 8.240 nan 0.000 0.515 275 Y N 1.684 121.980 120.300 -0.007 0.000 2.569 275 Y HA 0.136 4.783 4.550 0.161 0.000 0.332 275 Y C 1.248 177.157 175.900 0.015 0.000 1.120 275 Y CA 0.824 58.890 58.100 -0.055 0.000 1.416 275 Y CB -0.461 37.916 38.460 -0.138 0.000 1.210 275 Y HN 1.018 nan 8.280 nan 0.000 0.528 276 H N 2.073 120.837 119.070 -0.509 0.000 2.861 276 H HA -0.230 4.423 4.556 0.162 0.000 0.289 276 H C 1.498 176.735 175.328 -0.151 0.000 1.176 276 H CA -0.038 55.773 56.048 -0.395 0.000 1.146 276 H CB -1.088 28.371 29.762 -0.506 0.000 1.330 276 H HN 1.010 nan 8.280 nan 0.000 0.379 277 G N 1.225 110.047 108.800 0.036 0.000 2.450 277 G HA2 -0.329 3.728 3.960 0.162 0.000 0.220 277 G HA3 -0.329 3.728 3.960 0.162 0.000 0.220 277 G C 1.654 176.572 174.900 0.030 0.000 1.130 277 G CA 0.914 46.039 45.100 0.043 0.000 0.760 277 G HN 0.697 nan 8.290 nan 0.000 0.557 278 N N 0.677 119.391 118.700 0.022 0.000 2.453 278 N HA -0.059 4.778 4.740 0.162 0.000 0.183 278 N C 1.671 177.173 175.510 -0.013 0.000 1.041 278 N CA 0.844 53.900 53.050 0.010 0.000 0.900 278 N CB -0.087 38.405 38.487 0.007 0.000 0.961 278 N HN 0.299 nan 8.380 nan 0.000 0.443 279 I N 0.808 121.359 120.570 -0.031 0.000 3.039 279 I HA 0.028 4.295 4.170 0.162 0.000 0.270 279 I C 0.769 176.871 176.117 -0.024 0.000 1.150 279 I CA 0.664 61.931 61.300 -0.054 0.000 1.448 279 I CB -0.518 37.402 38.000 -0.132 0.000 1.197 279 I HN -0.081 nan 8.210 nan 0.000 0.450 280 D N 0.891 121.291 120.400 -0.001 0.000 2.366 280 D HA 0.100 4.837 4.640 0.162 0.000 0.205 280 D C 0.589 176.900 176.300 0.019 0.000 1.022 280 D CA 0.652 54.662 54.000 0.017 0.000 0.868 280 D CB 0.742 41.567 40.800 0.043 0.000 0.953 280 D HN 0.269 nan 8.370 nan 0.000 0.514 281 K N 0.777 121.188 120.400 0.019 0.000 2.385 281 K HA 0.485 4.902 4.320 0.162 0.000 0.248 281 K C -2.664 173.946 176.600 0.016 0.000 0.955 281 K CA -1.766 54.533 56.287 0.020 0.000 0.816 281 K CB 2.003 34.519 32.500 0.025 0.000 1.250 281 K HN -0.219 nan 8.250 nan 0.000 0.434 282 P HA 0.036 nan 4.420 nan 0.000 0.272 282 P C -0.890 176.423 177.300 0.021 0.000 1.230 282 P CA -0.336 62.772 63.100 0.014 0.000 0.788 282 P CB 0.375 32.082 31.700 0.011 0.000 0.949 283 A N 1.692 124.525 122.820 0.022 0.000 2.540 283 A HA 0.226 4.643 4.320 0.162 0.000 0.239 283 A C 0.074 177.681 177.584 0.039 0.000 1.061 283 A CA -0.034 52.025 52.037 0.035 0.000 0.758 283 A CB -0.392 18.628 19.000 0.034 0.000 0.991 283 A HN 0.369 nan 8.150 nan 0.000 0.502 284 V N 2.823 122.771 119.914 0.055 0.000 2.481 284 V HA 0.399 4.616 4.120 0.162 0.000 0.286 284 V C 0.543 176.689 176.094 0.088 0.000 1.042 284 V CA -0.157 62.173 62.300 0.051 0.000 0.928 284 V CB 1.638 33.483 31.823 0.038 0.000 0.986 284 V HN 0.922 nan 8.190 nan 0.000 0.462 285 T N 3.876 118.463 114.554 0.054 0.000 2.772 285 T HA 0.283 4.730 4.350 0.162 0.000 0.288 285 T C -0.021 174.673 174.700 -0.008 0.000 0.994 285 T CA -0.300 61.841 62.100 0.069 0.000 0.951 285 T CB 0.589 69.464 68.868 0.012 0.000 0.933 285 T HN 0.768 nan 8.240 nan 0.000 0.447 286 c N 3.801 122.370 118.600 -0.051 0.000 2.703 286 c HA 0.526 5.193 4.570 0.162 0.000 0.411 286 c C 1.482 175.401 174.090 -0.285 0.000 1.290 286 c CA -0.608 55.598 56.329 -0.204 0.000 2.054 286 c CB -0.639 41.633 42.510 -0.396 0.000 2.732 286 c HN 0.990 nan 8.230 nan 0.000 0.650 287 T N -0.037 114.393 114.554 -0.207 0.000 2.916 287 T HA 0.645 5.092 4.350 0.162 0.000 0.292 287 T C -3.137 171.497 174.700 -0.110 0.000 1.055 287 T CA -1.835 60.165 62.100 -0.167 0.000 1.009 287 T CB 1.666 70.494 68.868 -0.067 0.000 1.118 287 T HN 0.393 nan 8.240 nan 0.000 0.497 288 P HA 0.251 nan 4.420 nan 0.000 0.271 288 P C -0.641 176.718 177.300 0.099 0.000 1.216 288 P CA -0.401 62.752 63.100 0.088 0.000 0.771 288 P CB 0.266 32.006 31.700 0.067 0.000 0.864 289 N N 4.344 123.131 118.700 0.146 0.000 2.420 289 N HA 0.082 4.919 4.740 0.162 0.000 0.262 289 N C -1.445 174.105 175.510 0.066 0.000 1.144 289 N CA -2.205 50.901 53.050 0.094 0.000 0.952 289 N CB 0.233 38.779 38.487 0.098 0.000 1.081 289 N HN 0.234 nan 8.380 nan 0.000 0.480 290 P HA -0.075 nan 4.420 nan 0.000 0.237 290 P C 0.357 177.676 177.300 0.031 0.000 1.178 290 P CA 0.941 64.062 63.100 0.035 0.000 0.766 290 P CB 0.406 32.121 31.700 0.026 0.000 0.876 291 Q N -0.728 119.092 119.800 0.033 0.000 2.364 291 Q HA -0.020 4.417 4.340 0.162 0.000 0.207 291 Q C 0.730 176.745 176.000 0.025 0.000 0.970 291 Q CA 0.477 56.297 55.803 0.028 0.000 0.888 291 Q CB -0.111 28.645 28.738 0.029 0.000 0.951 291 Q HN 0.222 nan 8.270 nan 0.000 0.469 292 R N 2.657 123.176 120.500 0.031 0.000 2.438 292 R HA 0.191 4.628 4.340 0.162 0.000 0.287 292 R C 0.077 176.388 176.300 0.018 0.000 1.077 292 R CA 0.272 56.386 56.100 0.023 0.000 1.034 292 R CB 0.106 30.429 30.300 0.038 0.000 0.993 292 R HN 0.448 nan 8.270 nan 0.000 0.459 293 N N -0.147 118.555 118.700 0.003 0.000 3.185 293 N HA -0.030 4.808 4.740 0.162 0.000 0.238 293 N C -0.681 174.820 175.510 -0.015 0.000 1.451 293 N CA -0.591 52.460 53.050 0.001 0.000 0.888 293 N CB 0.824 39.314 38.487 0.006 0.000 1.413 293 N HN 0.241 nan 8.380 nan 0.000 0.511 294 D N -0.678 119.714 120.400 -0.014 0.000 2.378 294 D HA -0.094 4.643 4.640 0.162 0.000 0.227 294 D C 1.356 177.637 176.300 -0.031 0.000 1.012 294 D CA 0.844 54.829 54.000 -0.026 0.000 0.905 294 D CB -0.123 40.667 40.800 -0.018 0.000 0.895 294 D HN 0.499 nan 8.370 nan 0.000 0.532 295 S N -0.737 114.951 115.700 -0.021 0.000 2.548 295 S HA 0.126 4.693 4.470 0.162 0.000 0.215 295 S C 0.493 175.077 174.600 -0.027 0.000 0.976 295 S CA -0.486 57.705 58.200 -0.014 0.000 0.908 295 S CB -0.038 63.165 63.200 0.006 0.000 0.781 295 S HN 0.054 nan 8.310 nan 0.000 0.519 296 V N 4.419 124.300 119.914 -0.055 0.000 2.378 296 V HA 0.486 4.703 4.120 0.162 0.000 0.288 296 V C -2.411 173.565 176.094 -0.197 0.000 1.016 296 V CA -2.225 60.016 62.300 -0.099 0.000 0.840 296 V CB 1.407 33.207 31.823 -0.039 0.000 0.994 296 V HN 0.254 nan 8.190 nan 0.000 0.431 297 P HA 0.183 nan 4.420 nan 0.000 0.271 297 P C 0.082 177.214 177.300 -0.280 0.000 1.218 297 P CA 0.112 62.990 63.100 -0.370 0.000 0.780 297 P CB 0.686 32.025 31.700 -0.603 0.000 0.901 298 T N -0.450 113.991 114.554 -0.189 0.000 2.847 298 T HA 0.147 4.594 4.350 0.162 0.000 0.279 298 T C 1.302 175.916 174.700 -0.143 0.000 0.984 298 T CA -0.731 61.285 62.100 -0.140 0.000 0.988 298 T CB 0.375 69.181 68.868 -0.103 0.000 1.040 298 T HN 0.166 nan 8.240 nan 0.000 0.528 299 L N 1.404 122.557 121.223 -0.116 0.000 2.013 299 L HA 0.009 4.446 4.340 0.162 0.000 0.212 299 L C 2.795 179.602 176.870 -0.105 0.000 1.073 299 L CA 2.535 57.313 54.840 -0.104 0.000 0.753 299 L CB -1.424 40.576 42.059 -0.098 0.000 0.890 299 L HN 0.942 nan 8.230 nan 0.000 0.432 300 A N -1.457 121.301 122.820 -0.102 0.000 1.933 300 A HA -0.255 4.162 4.320 0.162 0.000 0.218 300 A C 2.194 179.721 177.584 -0.095 0.000 1.175 300 A CA 1.810 53.792 52.037 -0.092 0.000 0.628 300 A CB -0.545 18.407 19.000 -0.080 0.000 0.814 300 A HN 0.660 nan 8.150 nan 0.000 0.444 301 Q N -1.010 118.726 119.800 -0.107 0.000 2.119 301 Q HA -0.070 4.367 4.340 0.162 0.000 0.201 301 Q C 2.190 178.113 176.000 -0.129 0.000 0.972 301 Q CA 1.557 57.291 55.803 -0.114 0.000 0.847 301 Q CB -0.249 28.410 28.738 -0.132 0.000 0.903 301 Q HN 0.710 nan 8.270 nan 0.000 0.433 302 M N -0.326 119.187 119.600 -0.146 0.000 2.159 302 M HA -0.144 4.433 4.480 0.162 0.000 0.263 302 M C 2.094 178.330 176.300 -0.106 0.000 1.063 302 M CA 1.282 56.507 55.300 -0.126 0.000 1.110 302 M CB -0.301 32.233 32.600 -0.110 0.000 1.374 302 M HN 0.168 nan 8.290 nan 0.000 0.411 303 T N 0.055 114.545 114.554 -0.107 0.000 2.708 303 T HA -0.157 4.290 4.350 0.162 0.000 0.266 303 T C 1.390 176.008 174.700 -0.137 0.000 1.037 303 T CA 1.523 63.555 62.100 -0.114 0.000 1.146 303 T CB -0.332 68.477 68.868 -0.098 0.000 0.865 303 T HN 0.300 nan 8.240 nan 0.000 0.435 304 D N 0.451 120.781 120.400 -0.117 0.000 2.117 304 D HA -0.043 4.694 4.640 0.162 0.000 0.198 304 D C 2.207 178.424 176.300 -0.139 0.000 0.982 304 D CA 0.970 54.901 54.000 -0.116 0.000 0.828 304 D CB -0.138 40.615 40.800 -0.079 0.000 0.967 304 D HN 0.150 nan 8.370 nan 0.000 0.464 305 K N 0.656 120.982 120.400 -0.123 0.000 2.057 305 K HA 0.038 4.455 4.320 0.162 0.000 0.206 305 K C 1.784 178.290 176.600 -0.157 0.000 1.050 305 K CA 1.345 57.562 56.287 -0.117 0.000 0.935 305 K CB -0.518 31.931 32.500 -0.085 0.000 0.715 305 K HN 0.018 nan 8.250 nan 0.000 0.439 306 A N 0.715 123.431 122.820 -0.173 0.000 1.902 306 A HA -0.118 4.299 4.320 0.162 0.000 0.217 306 A C 2.247 179.589 177.584 -0.405 0.000 1.181 306 A CA 1.740 53.637 52.037 -0.234 0.000 0.623 306 A CB -0.699 18.184 19.000 -0.195 0.000 0.818 306 A HN 0.340 nan 8.150 nan 0.000 0.443 307 I N -0.750 119.558 120.570 -0.438 0.000 2.179 307 I HA -0.281 3.986 4.170 0.162 0.000 0.242 307 I C 2.562 178.342 176.117 -0.561 0.000 1.088 307 I CA 1.857 62.746 61.300 -0.686 0.000 1.357 307 I CB -0.384 37.243 38.000 -0.622 0.000 1.051 307 I HN 0.537 nan 8.210 nan 0.000 0.409 308 E N 1.319 121.325 120.200 -0.323 0.000 2.049 308 E HA -0.245 4.202 4.350 0.162 0.000 0.198 308 E C 2.320 178.801 176.600 -0.198 0.000 1.007 308 E CA 1.530 57.813 56.400 -0.196 0.000 0.809 308 E CB -0.079 29.549 29.700 -0.119 0.000 0.749 308 E HN 0.421 nan 8.360 nan 0.000 0.450 309 L N 0.291 121.385 121.223 -0.214 0.000 2.093 309 L HA -0.160 4.277 4.340 0.162 0.000 0.208 309 L C 2.504 179.247 176.870 -0.212 0.000 1.085 309 L CA 0.716 55.453 54.840 -0.171 0.000 0.755 309 L CB -0.257 41.717 42.059 -0.141 0.000 0.904 309 L HN 0.242 nan 8.230 nan 0.000 0.435 310 L N -0.643 120.347 121.223 -0.387 0.000 2.179 310 L HA -0.087 4.350 4.340 0.162 0.000 0.208 310 L C 2.692 179.369 176.870 -0.323 0.000 1.096 310 L CA 1.028 55.592 54.840 -0.461 0.000 0.779 310 L CB -0.455 41.036 42.059 -0.947 0.000 0.922 310 L HN 0.334 nan 8.230 nan 0.000 0.443 311 S N -0.672 114.822 115.700 -0.342 0.000 2.555 311 S HA -0.120 4.447 4.470 0.162 0.000 0.230 311 S C 1.736 176.408 174.600 0.119 0.000 0.978 311 S CA 0.521 58.769 58.200 0.079 0.000 0.934 311 S CB -0.217 63.054 63.200 0.119 0.000 0.766 311 S HN 0.345 nan 8.310 nan 0.000 0.533 312 K N 1.238 121.654 120.400 0.027 0.000 2.288 312 K HA 0.100 4.517 4.320 0.162 0.000 0.201 312 K C 0.536 177.174 176.600 0.062 0.000 1.048 312 K CA 0.386 56.697 56.287 0.040 0.000 0.956 312 K CB -0.252 32.250 32.500 0.002 0.000 0.746 312 K HN 0.387 nan 8.250 nan 0.000 0.461 313 N N 1.545 120.294 118.700 0.082 0.000 2.452 313 N HA -0.056 4.781 4.740 0.162 0.000 0.266 313 N C 0.518 176.098 175.510 0.116 0.000 1.175 313 N CA 0.165 53.272 53.050 0.095 0.000 0.945 313 N CB 0.702 39.255 38.487 0.112 0.000 1.063 313 N HN 0.014 nan 8.380 nan 0.000 0.472 314 E N 2.661 122.911 120.200 0.083 0.000 2.150 314 E HA -0.196 4.251 4.350 0.162 0.000 0.193 314 E C 0.953 177.598 176.600 0.075 0.000 0.985 314 E CA 0.902 57.347 56.400 0.076 0.000 0.814 314 E CB 0.092 29.823 29.700 0.053 0.000 0.752 314 E HN 0.638 nan 8.360 nan 0.000 0.466 315 K N 0.065 120.509 120.400 0.074 0.000 2.228 315 K HA 0.008 4.425 4.320 0.162 0.000 0.202 315 K C 0.588 177.232 176.600 0.073 0.000 1.051 315 K CA 0.871 57.196 56.287 0.063 0.000 0.960 315 K CB 0.354 32.886 32.500 0.054 0.000 0.743 315 K HN 0.162 nan 8.250 nan 0.000 0.458 316 G N -0.290 108.579 108.800 0.116 0.000 2.354 316 G HA2 0.112 4.169 3.960 0.162 0.000 0.582 316 G HA3 0.112 4.169 3.960 0.162 0.000 0.582 316 G C -1.336 173.693 174.900 0.215 0.000 1.316 316 G CA -0.536 44.632 45.100 0.115 0.000 0.995 316 G HN 0.215 nan 8.290 nan 0.000 0.573 317 F N -1.795 118.208 119.950 0.088 0.000 2.645 317 F HA 0.869 5.489 4.527 0.155 0.000 0.310 317 F C -1.229 174.652 175.800 0.135 0.000 1.102 317 F CA -2.045 56.008 58.000 0.088 0.000 0.952 317 F CB 1.756 40.773 39.000 0.029 0.000 1.326 317 F HN 0.774 nan 8.300 nan 0.000 0.456 318 F N 4.032 124.134 119.950 0.254 0.000 2.467 318 F HA 0.792 5.560 4.527 0.401 0.000 0.336 318 F C -1.917 174.053 175.800 0.282 0.000 1.123 318 F CA -1.179 56.922 58.000 0.168 0.000 0.964 318 F CB 1.687 40.742 39.000 0.091 0.000 1.136 318 F HN 0.710 nan 8.300 nan 0.000 0.447 319 L N 6.206 127.051 121.223 -0.629 0.000 2.409 319 L HA 0.486 4.923 4.340 0.162 0.000 0.272 319 L C -1.442 175.001 176.870 -0.712 0.000 0.980 319 L CA -0.280 54.307 54.840 -0.423 0.000 0.826 319 L CB 1.932 43.968 42.059 -0.038 0.000 1.268 319 L HN 0.767 nan 8.230 nan 0.000 0.407 320 Q N 3.417 122.954 119.800 -0.439 0.000 2.312 320 Q HA 0.770 5.207 4.340 0.162 0.000 0.263 320 Q C -1.886 174.065 176.000 -0.082 0.000 0.995 320 Q CA -0.769 54.914 55.803 -0.200 0.000 0.853 320 Q CB 2.095 30.880 28.738 0.080 0.000 1.300 320 Q HN 0.633 nan 8.270 nan 0.000 0.448 321 V N 3.704 123.572 119.914 -0.076 0.000 2.483 321 V HA 0.350 4.568 4.120 0.162 0.000 0.297 321 V C -0.864 175.205 176.094 -0.042 0.000 1.027 321 V CA -0.684 61.582 62.300 -0.057 0.000 0.855 321 V CB 1.708 33.482 31.823 -0.082 0.000 0.995 321 V HN 0.810 nan 8.190 nan 0.000 0.424 322 E N 3.333 123.527 120.200 -0.011 0.000 2.145 322 E HA 0.577 5.024 4.350 0.162 0.000 0.270 322 E C 0.026 176.614 176.600 -0.020 0.000 0.906 322 E CA -0.598 55.802 56.400 -0.000 0.000 0.761 322 E CB 1.836 31.567 29.700 0.053 0.000 1.116 322 E HN 0.835 nan 8.360 nan 0.000 0.408 323 G N 3.243 112.016 108.800 -0.045 0.000 2.391 323 G HA2 0.473 4.530 3.960 0.162 0.000 0.305 323 G HA3 0.473 4.530 3.960 0.162 0.000 0.305 323 G C -0.076 174.806 174.900 -0.029 0.000 1.072 323 G CA -0.155 44.911 45.100 -0.057 0.000 1.016 323 G HN 0.568 nan 8.290 nan 0.000 0.418 324 A N 2.626 125.441 122.820 -0.008 0.000 2.332 324 A HA 0.705 5.122 4.320 0.162 0.000 0.258 324 A C 0.683 178.284 177.584 0.029 0.000 1.087 324 A CA -0.226 51.825 52.037 0.022 0.000 0.802 324 A CB 1.031 20.052 19.000 0.035 0.000 1.042 324 A HN 0.832 nan 8.150 nan 0.000 0.489 325 S N 0.398 116.138 115.700 0.066 0.000 2.454 325 S HA 0.709 5.276 4.470 0.162 0.000 0.306 325 S C -0.092 174.565 174.600 0.096 0.000 1.100 325 S CA -0.169 58.095 58.200 0.107 0.000 1.087 325 S CB -0.629 62.705 63.200 0.223 0.000 1.019 325 S HN 0.908 nan 8.310 nan 0.000 0.480 334 N N 1.362 119.846 118.700 -0.360 0.000 2.706 334 N HA 0.339 5.176 4.740 0.162 0.000 0.240 334 N C -2.247 173.232 175.510 -0.052 0.000 1.039 334 N CA -1.592 51.365 53.050 -0.154 0.000 0.888 334 N CB 1.820 40.253 38.487 -0.089 0.000 1.128 334 N HN 0.008 nan 8.380 nan 0.000 0.512 335 P HA -0.080 nan 4.420 nan 0.000 0.215 335 P C 1.281 178.606 177.300 0.043 0.000 1.157 335 P CA 1.068 64.234 63.100 0.109 0.000 0.874 335 P CB 0.400 32.177 31.700 0.127 0.000 0.790 336 c N -1.176 117.437 118.600 0.021 0.000 2.446 336 c HA -0.013 4.654 4.570 0.162 0.000 0.277 336 c C 2.949 177.127 174.090 0.147 0.000 1.275 336 c CA 1.464 57.837 56.329 0.074 0.000 1.727 336 c CB -1.987 40.559 42.510 0.060 0.000 2.010 336 c HN 0.304 nan 8.230 nan 0.000 0.486 337 G N -0.584 108.263 108.800 0.078 0.000 2.446 337 G HA2 -0.305 3.752 3.960 0.162 0.000 0.217 337 G HA3 -0.305 3.752 3.960 0.162 0.000 0.217 337 G C 1.557 176.466 174.900 0.014 0.000 1.168 337 G CA 1.012 46.140 45.100 0.047 0.000 0.771 337 G HN 0.663 nan 8.290 nan 0.000 0.551 338 Q N -0.099 119.719 119.800 0.030 0.000 2.030 338 Q HA -0.120 4.317 4.340 0.162 0.000 0.204 338 Q C 2.626 178.637 176.000 0.018 0.000 0.986 338 Q CA 1.528 57.366 55.803 0.057 0.000 0.843 338 Q CB -0.238 28.561 28.738 0.101 0.000 0.904 338 Q HN 0.555 nan 8.270 nan 0.000 0.420 339 I N 0.226 120.809 120.570 0.022 0.000 2.179 339 I HA -0.201 4.066 4.170 0.162 0.000 0.242 339 I C 2.377 178.356 176.117 -0.229 0.000 1.088 339 I CA 1.136 62.438 61.300 0.003 0.000 1.357 339 I CB -0.606 37.447 38.000 0.089 0.000 1.051 339 I HN 0.384 nan 8.210 nan 0.000 0.409 340 G N 0.171 108.732 108.800 -0.398 0.000 2.450 340 G HA2 -0.237 3.820 3.960 0.162 0.000 0.220 340 G HA3 -0.237 3.820 3.960 0.162 0.000 0.220 340 G C 1.504 176.076 174.900 -0.546 0.000 1.130 340 G CA 0.656 45.181 45.100 -0.959 0.000 0.760 340 G HN 0.417 nan 8.290 nan 0.000 0.557 341 E N -0.210 119.821 120.200 -0.282 0.000 2.106 341 E HA -0.073 4.374 4.350 0.162 0.000 0.192 341 E C 2.733 179.206 176.600 -0.212 0.000 0.984 341 E CA 1.377 57.663 56.400 -0.191 0.000 0.806 341 E CB -0.106 29.545 29.700 -0.081 0.000 0.750 341 E HN 0.336 nan 8.360 nan 0.000 0.458 342 T N 0.498 114.925 114.554 -0.212 0.000 2.821 342 T HA -0.107 4.340 4.350 0.162 0.000 0.267 342 T C 2.063 176.532 174.700 -0.385 0.000 1.046 342 T CA 0.867 62.808 62.100 -0.265 0.000 1.139 342 T CB -0.130 68.625 68.868 -0.188 0.000 0.871 342 T HN -0.022 nan 8.240 nan 0.000 0.454 343 V N 2.019 121.722 119.914 -0.351 0.000 2.343 343 V HA -0.185 4.032 4.120 0.162 0.000 0.247 343 V C 2.390 178.313 176.094 -0.285 0.000 1.051 343 V CA 1.745 63.859 62.300 -0.309 0.000 1.036 343 V CB -0.606 30.997 31.823 -0.367 0.000 0.654 343 V HN 0.384 nan 8.190 nan 0.000 0.451 344 D N -0.183 120.039 120.400 -0.297 0.000 2.104 344 D HA -0.178 4.559 4.640 0.162 0.000 0.194 344 D C 1.943 178.125 176.300 -0.197 0.000 0.994 344 D CA 1.327 55.196 54.000 -0.218 0.000 0.830 344 D CB -0.332 40.351 40.800 -0.195 0.000 0.959 344 D HN 0.351 nan 8.370 nan 0.000 0.452 345 L N 0.769 121.858 121.223 -0.223 0.000 2.046 345 L HA -0.156 4.281 4.340 0.162 0.000 0.208 345 L C 1.732 178.459 176.870 -0.238 0.000 1.077 345 L CA 1.797 56.510 54.840 -0.211 0.000 0.747 345 L CB -0.510 41.419 42.059 -0.217 0.000 0.896 345 L HN -0.090 nan 8.230 nan 0.000 0.432 346 D N -0.786 119.417 120.400 -0.328 0.000 2.149 346 D HA -0.248 4.489 4.640 0.162 0.000 0.198 346 D C 1.955 178.144 176.300 -0.185 0.000 0.990 346 D CA 1.665 55.468 54.000 -0.328 0.000 0.839 346 D CB 0.020 40.531 40.800 -0.483 0.000 0.948 346 D HN 0.542 nan 8.370 nan 0.000 0.460 347 E N -0.238 119.872 120.200 -0.150 0.000 2.072 347 E HA -0.128 4.319 4.350 0.162 0.000 0.191 347 E C 2.177 178.721 176.600 -0.094 0.000 0.985 347 E CA 0.897 57.239 56.400 -0.097 0.000 0.801 347 E CB -0.168 29.483 29.700 -0.082 0.000 0.750 347 E HN 0.391 nan 8.360 nan 0.000 0.452 348 A N 0.983 123.736 122.820 -0.112 0.000 1.930 348 A HA -0.128 4.289 4.320 0.162 0.000 0.217 348 A C 2.490 180.020 177.584 -0.091 0.000 1.175 348 A CA 1.022 53.000 52.037 -0.099 0.000 0.627 348 A CB -0.571 18.365 19.000 -0.106 0.000 0.815 348 A HN 0.108 nan 8.150 nan 0.000 0.443 349 V N 0.081 119.927 119.914 -0.113 0.000 2.343 349 V HA -0.334 3.883 4.120 0.162 0.000 0.247 349 V C 2.609 178.653 176.094 -0.083 0.000 1.051 349 V CA 2.226 64.464 62.300 -0.103 0.000 1.036 349 V CB -0.994 30.747 31.823 -0.137 0.000 0.654 349 V HN 0.637 nan 8.190 nan 0.000 0.451 350 Q N -0.442 119.307 119.800 -0.084 0.000 2.096 350 Q HA -0.209 4.229 4.340 0.162 0.000 0.204 350 Q C 2.540 178.520 176.000 -0.034 0.000 0.982 350 Q CA 1.353 57.119 55.803 -0.061 0.000 0.850 350 Q CB -0.238 28.471 28.738 -0.049 0.000 0.901 350 Q HN 0.505 nan 8.270 nan 0.000 0.422 351 R N 0.121 120.603 120.500 -0.030 0.000 2.092 351 R HA -0.040 4.397 4.340 0.162 0.000 0.231 351 R C 2.070 178.393 176.300 0.038 0.000 1.119 351 R CA 1.212 57.309 56.100 -0.004 0.000 0.970 351 R CB -0.758 29.525 30.300 -0.029 0.000 0.864 351 R HN 0.268 nan 8.270 nan 0.000 0.440 352 A N 1.125 123.957 122.820 0.021 0.000 1.898 352 A HA -0.048 4.369 4.320 0.162 0.000 0.216 352 A C 2.367 180.018 177.584 0.112 0.000 1.181 352 A CA 0.909 52.993 52.037 0.079 0.000 0.620 352 A CB -0.463 18.554 19.000 0.028 0.000 0.819 352 A HN 0.167 nan 8.150 nan 0.000 0.442 353 L N -0.861 120.364 121.223 0.003 0.000 2.109 353 L HA -0.167 4.270 4.340 0.162 0.000 0.207 353 L C 2.543 179.371 176.870 -0.069 0.000 1.086 353 L CA 1.402 56.184 54.840 -0.096 0.000 0.760 353 L CB -0.574 41.367 42.059 -0.197 0.000 0.910 353 L HN 0.450 nan 8.230 nan 0.000 0.437 354 E N -0.172 120.024 120.200 -0.006 0.000 2.058 354 E HA -0.276 4.171 4.350 0.162 0.000 0.194 354 E C 1.951 178.594 176.600 0.071 0.000 0.997 354 E CA 1.690 58.100 56.400 0.018 0.000 0.801 354 E CB -0.200 29.522 29.700 0.036 0.000 0.746 354 E HN 0.371 nan 8.360 nan 0.000 0.450 355 F N 1.257 121.210 119.950 0.004 0.000 2.075 355 F HA -0.144 4.478 4.527 0.160 0.000 0.297 355 F C 2.171 178.009 175.800 0.062 0.000 1.113 355 F CA 1.516 59.541 58.000 0.042 0.000 1.218 355 F CB -0.456 38.587 39.000 0.071 0.000 0.984 355 F HN -0.038 nan 8.300 nan 0.000 0.472 356 A N 0.472 123.315 122.820 0.039 0.000 1.933 356 A HA -0.228 4.189 4.320 0.162 0.000 0.218 356 A C 2.360 179.965 177.584 0.036 0.000 1.175 356 A CA 1.820 53.862 52.037 0.008 0.000 0.628 356 A CB -0.905 18.248 19.000 0.256 0.000 0.814 356 A HN 0.501 nan 8.150 nan 0.000 0.444 357 K N -0.106 120.299 120.400 0.008 0.000 2.057 357 K HA -0.171 4.246 4.320 0.162 0.000 0.207 357 K C 2.144 178.735 176.600 -0.016 0.000 1.049 357 K CA 1.763 58.077 56.287 0.044 0.000 0.931 357 K CB -0.185 32.281 32.500 -0.056 0.000 0.714 357 K HN 0.468 nan 8.250 nan 0.000 0.440 358 K N 0.453 120.794 120.400 -0.099 0.000 2.076 358 K HA -0.121 4.296 4.320 0.162 0.000 0.204 358 K C 2.087 178.582 176.600 -0.175 0.000 1.051 358 K CA 1.037 57.255 56.287 -0.116 0.000 0.949 358 K CB 0.058 32.492 32.500 -0.109 0.000 0.726 358 K HN 0.082 nan 8.250 nan 0.000 0.443 359 E N -0.063 119.931 120.200 -0.343 0.000 2.107 359 E HA -0.112 4.335 4.350 0.162 0.000 0.191 359 E C 1.116 177.606 176.600 -0.183 0.000 0.982 359 E CA 1.351 57.538 56.400 -0.356 0.000 0.809 359 E CB 0.179 29.427 29.700 -0.754 0.000 0.756 359 E HN 0.560 nan 8.360 nan 0.000 0.459 360 G N 0.901 109.620 108.800 -0.136 0.000 2.205 360 G HA2 -0.244 3.813 3.960 0.162 0.000 0.261 360 G HA3 -0.244 3.813 3.960 0.162 0.000 0.261 360 G C 0.630 175.479 174.900 -0.085 0.000 0.980 360 G CA 0.494 45.547 45.100 -0.078 0.000 0.632 360 G HN 0.342 nan 8.290 nan 0.000 0.533 361 N N 0.426 119.073 118.700 -0.088 0.000 2.377 361 N HA 0.174 5.011 4.740 0.162 0.000 0.259 361 N C -0.598 174.875 175.510 -0.061 0.000 1.332 361 N CA 0.223 53.232 53.050 -0.069 0.000 0.877 361 N CB 1.217 39.675 38.487 -0.048 0.000 1.299 361 N HN 0.261 nan 8.380 nan 0.000 0.501 362 T N 1.579 116.100 114.554 -0.055 0.000 2.786 362 T HA 0.307 4.754 4.350 0.162 0.000 0.283 362 T C -0.426 174.282 174.700 0.012 0.000 0.992 362 T CA -0.430 61.661 62.100 -0.015 0.000 0.954 362 T CB 1.859 70.765 68.868 0.062 0.000 0.934 362 T HN 0.014 nan 8.240 nan 0.000 0.440 363 L N 5.905 127.129 121.223 0.001 0.000 2.265 363 L HA 0.619 5.056 4.340 0.162 0.000 0.288 363 L C -0.855 176.046 176.870 0.051 0.000 1.058 363 L CA -0.179 54.672 54.840 0.020 0.000 0.809 363 L CB 0.531 42.603 42.059 0.023 0.000 1.179 363 L HN 0.399 nan 8.230 nan 0.000 0.429 364 V N 7.122 127.098 119.914 0.105 0.000 2.417 364 V HA 0.509 4.726 4.120 0.162 0.000 0.291 364 V C 0.079 176.200 176.094 0.046 0.000 1.024 364 V CA -0.400 61.951 62.300 0.085 0.000 0.861 364 V CB 1.495 33.398 31.823 0.133 0.000 0.985 364 V HN 0.642 nan 8.190 nan 0.000 0.436 365 I N 4.790 125.352 120.570 -0.014 0.000 2.498 365 I HA 0.584 4.851 4.170 0.162 0.000 0.290 365 I C -0.908 175.146 176.117 -0.105 0.000 1.032 365 I CA -0.834 60.434 61.300 -0.053 0.000 1.073 365 I CB 2.334 40.298 38.000 -0.060 0.000 1.251 365 I HN 0.265 nan 8.210 nan 0.000 0.426 366 V N 4.793 124.633 119.914 -0.123 0.000 2.483 366 V HA 0.674 4.891 4.120 0.162 0.000 0.297 366 V C -0.171 175.804 176.094 -0.198 0.000 1.027 366 V CA -0.215 61.992 62.300 -0.155 0.000 0.855 366 V CB 1.727 33.474 31.823 -0.126 0.000 0.995 366 V HN 0.902 nan 8.190 nan 0.000 0.424 367 T N 2.851 117.264 114.554 -0.236 0.000 2.630 367 T HA 0.864 5.311 4.350 0.162 0.000 0.300 367 T C -1.416 173.168 174.700 -0.194 0.000 1.261 367 T CA 0.363 62.304 62.100 -0.263 0.000 1.060 367 T CB 1.876 70.484 68.868 -0.434 0.000 1.670 367 T HN 1.085 nan 8.240 nan 0.000 0.473 368 A N 0.429 123.183 122.820 -0.110 0.000 2.479 368 A HA 0.670 5.087 4.320 0.162 0.000 0.296 368 A C 0.545 178.195 177.584 0.109 0.000 1.121 368 A CA 0.073 52.094 52.037 -0.026 0.000 0.743 368 A CB 1.256 20.245 19.000 -0.018 0.000 1.323 368 A HN 0.869 nan 8.150 nan 0.000 0.415 369 D N 0.154 120.657 120.400 0.171 0.000 2.097 369 D HA -0.006 4.731 4.640 0.162 0.000 0.197 369 D C 0.577 176.943 176.300 0.109 0.000 0.984 369 D CA 2.275 56.463 54.000 0.314 0.000 0.826 369 D CB -0.286 40.701 40.800 0.311 0.000 0.973 369 D HN 0.771 nan 8.370 nan 0.000 0.460 370 H N -1.849 117.108 119.070 -0.188 0.000 2.950 370 H HA 0.687 5.342 4.556 0.166 0.000 0.307 370 H C -1.597 173.611 175.328 -0.200 0.000 1.403 370 H CA -1.282 54.490 56.048 -0.460 0.000 1.145 370 H CB 0.619 30.134 29.762 -0.412 0.000 1.844 370 H HN 0.145 nan 8.280 nan 0.000 0.515 371 A N 0.943 123.682 122.820 -0.135 0.000 2.304 371 A HA 0.400 4.817 4.320 0.162 0.000 0.301 371 A C -0.288 177.207 177.584 -0.148 0.000 1.132 371 A CA -0.526 51.449 52.037 -0.104 0.000 0.819 371 A CB -0.068 18.960 19.000 0.046 0.000 1.094 371 A HN 0.748 nan 8.150 nan 0.000 0.492 372 H N 0.212 119.225 119.070 -0.096 0.000 2.745 372 H HA 0.265 4.920 4.556 0.165 0.000 0.373 372 H C 1.306 176.632 175.328 -0.003 0.000 1.226 372 H CA 0.271 56.290 56.048 -0.049 0.000 1.435 372 H CB 0.945 30.720 29.762 0.021 0.000 1.461 372 H HN 0.754 nan 8.280 nan 0.000 0.616 373 A N 1.558 124.485 122.820 0.178 0.000 2.251 373 A HA 0.005 4.423 4.320 0.162 0.000 0.209 373 A C 0.853 178.431 177.584 -0.009 0.000 1.187 373 A CA 0.220 52.315 52.037 0.096 0.000 0.823 373 A CB -0.383 18.684 19.000 0.111 0.000 0.846 373 A HN 0.616 nan 8.150 nan 0.000 0.486 374 S N -0.031 115.619 115.700 -0.084 0.000 2.560 374 S HA 0.377 4.944 4.470 0.162 0.000 0.284 374 S C -0.277 174.187 174.600 -0.227 0.000 1.327 374 S CA -0.219 57.720 58.200 -0.435 0.000 1.055 374 S CB 0.569 63.472 63.200 -0.494 0.000 0.868 374 S HN 0.507 nan 8.310 nan 0.000 0.506 375 Q N 1.330 120.976 119.800 -0.258 0.000 2.394 375 Q HA 0.524 4.961 4.340 0.162 0.000 0.273 375 Q C -1.021 174.913 176.000 -0.110 0.000 1.089 375 Q CA -0.669 55.060 55.803 -0.122 0.000 0.812 375 Q CB 2.223 30.915 28.738 -0.076 0.000 1.353 375 Q HN 0.735 nan 8.270 nan 0.000 0.438 376 I N 2.589 123.129 120.570 -0.049 0.000 2.325 376 I HA 0.288 4.555 4.170 0.162 0.000 0.291 376 I C 0.001 176.109 176.117 -0.014 0.000 1.019 376 I CA -0.555 60.732 61.300 -0.022 0.000 1.302 376 I CB 0.713 38.717 38.000 0.007 0.000 1.401 376 I HN 0.323 nan 8.210 nan 0.000 0.485 377 V N 3.093 123.000 119.914 -0.012 0.000 3.141 377 V HA 0.867 5.084 4.120 0.162 0.000 0.312 377 V C 0.200 176.294 176.094 -0.000 0.000 1.157 377 V CA -1.130 61.166 62.300 -0.006 0.000 1.041 377 V CB 1.531 33.348 31.823 -0.009 0.000 1.071 377 V HN 0.746 nan 8.190 nan 0.000 0.441 378 A N 1.559 124.378 122.820 -0.001 0.000 2.483 378 A HA 0.515 4.932 4.320 0.162 0.000 0.238 378 A C -1.307 176.275 177.584 -0.004 0.000 1.070 378 A CA -0.456 51.580 52.037 -0.002 0.000 0.770 378 A CB -0.463 18.534 19.000 -0.004 0.000 1.008 378 A HN 0.852 nan 8.150 nan 0.000 0.497 379 P HA -0.167 nan 4.420 nan 0.000 0.217 379 P C 0.578 177.868 177.300 -0.017 0.000 1.148 379 P CA 1.708 64.805 63.100 -0.004 0.000 0.828 379 P CB 0.042 31.740 31.700 -0.003 0.000 0.783 380 D N -2.644 117.743 120.400 -0.022 0.000 2.340 380 D HA -0.017 4.720 4.640 0.162 0.000 0.220 380 D C -0.020 176.250 176.300 -0.050 0.000 1.039 380 D CA 0.294 54.272 54.000 -0.037 0.000 0.866 380 D CB -0.811 39.970 40.800 -0.030 0.000 0.913 380 D HN 0.072 nan 8.370 nan 0.000 0.523 381 T N 1.752 116.284 114.554 -0.037 0.000 2.866 381 T HA 0.008 4.455 4.350 0.162 0.000 0.293 381 T C 0.300 174.961 174.700 -0.065 0.000 1.005 381 T CA 0.325 62.405 62.100 -0.034 0.000 1.162 381 T CB 0.738 69.599 68.868 -0.011 0.000 0.968 381 T HN 0.045 nan 8.240 nan 0.000 0.530 382 K N 2.680 123.035 120.400 -0.075 0.000 2.299 382 K HA 0.565 4.982 4.320 0.162 0.000 0.268 382 K C -0.219 176.403 176.600 0.038 0.000 1.075 382 K CA -0.401 55.814 56.287 -0.120 0.000 0.936 382 K CB 1.136 33.518 32.500 -0.196 0.000 1.228 382 K HN 0.647 nan 8.250 nan 0.000 0.454 383 A N 3.409 126.291 122.820 0.103 0.000 2.340 383 A HA 0.515 4.932 4.320 0.162 0.000 0.331 383 A C -1.864 175.830 177.584 0.183 0.000 1.140 383 A CA -1.431 50.678 52.037 0.121 0.000 0.801 383 A CB 0.623 19.674 19.000 0.084 0.000 1.234 383 A HN 0.489 nan 8.150 nan 0.000 0.469 384 P HA 0.081 nan 4.420 nan 0.000 0.236 384 P C 0.918 178.378 177.300 0.266 0.000 1.177 384 P CA 1.165 64.421 63.100 0.260 0.000 0.773 384 P CB 0.377 32.172 31.700 0.158 0.000 0.878 385 G N 0.357 109.277 108.800 0.201 0.000 3.022 385 G HA2 0.507 4.564 3.960 0.162 0.000 0.157 385 G HA3 0.507 4.564 3.960 0.162 0.000 0.157 385 G C -0.627 174.406 174.900 0.222 0.000 1.468 385 G CA -0.518 44.694 45.100 0.186 0.000 1.058 385 G HN 0.046 nan 8.290 nan 0.000 0.581 386 L N 1.003 122.347 121.223 0.202 0.000 2.317 386 L HA 0.570 5.007 4.340 0.162 0.000 0.281 386 L C 0.079 177.090 176.870 0.235 0.000 1.024 386 L CA -0.645 54.310 54.840 0.192 0.000 0.810 386 L CB 2.009 44.144 42.059 0.127 0.000 1.240 386 L HN 0.675 nan 8.230 nan 0.000 0.427 387 T N -0.072 114.582 114.554 0.167 0.000 2.883 387 T HA 0.645 5.092 4.350 0.162 0.000 0.296 387 T C -0.939 173.837 174.700 0.125 0.000 1.117 387 T CA -0.880 61.310 62.100 0.150 0.000 1.006 387 T CB 2.609 71.528 68.868 0.085 0.000 1.191 387 T HN 0.606 nan 8.240 nan 0.000 0.508 388 Q N -0.155 119.714 119.800 0.115 0.000 2.386 388 Q HA 0.617 5.054 4.340 0.162 0.000 0.274 388 Q C -1.926 174.118 176.000 0.074 0.000 1.011 388 Q CA -0.935 54.922 55.803 0.090 0.000 0.867 388 Q CB 2.107 30.909 28.738 0.106 0.000 1.409 388 Q HN 1.170 nan 8.270 nan 0.000 0.395 389 A N 3.722 126.577 122.820 0.058 0.000 2.301 389 A HA 0.754 5.171 4.320 0.162 0.000 0.312 389 A C -1.215 176.415 177.584 0.077 0.000 1.182 389 A CA -0.398 51.673 52.037 0.057 0.000 0.826 389 A CB 0.457 19.480 19.000 0.038 0.000 1.134 389 A HN 0.642 nan 8.150 nan 0.000 0.501 390 L N 1.994 123.281 121.223 0.106 0.000 2.362 390 L HA 0.354 4.791 4.340 0.162 0.000 0.271 390 L C -0.262 176.710 176.870 0.171 0.000 1.002 390 L CA -0.481 54.464 54.840 0.175 0.000 0.818 390 L CB 2.186 44.396 42.059 0.252 0.000 1.298 390 L HN 0.774 nan 8.230 nan 0.000 0.420 391 N N 0.888 119.687 118.700 0.165 0.000 2.406 391 N HA 0.283 5.120 4.740 0.162 0.000 0.251 391 N C -0.170 175.294 175.510 -0.076 0.000 1.069 391 N CA -0.355 52.725 53.050 0.049 0.000 0.947 391 N CB 0.976 39.471 38.487 0.013 0.000 1.111 391 N HN 0.667 nan 8.380 nan 0.000 0.497 392 T N -1.190 113.281 114.554 -0.139 0.000 2.824 392 T HA 0.163 4.610 4.350 0.162 0.000 0.277 392 T C 1.224 175.722 174.700 -0.336 0.000 0.975 392 T CA -0.672 61.215 62.100 -0.355 0.000 0.966 392 T CB 1.296 70.079 68.868 -0.142 0.000 1.054 392 T HN 0.382 nan 8.240 nan 0.000 0.533 393 K N -0.157 120.024 120.400 -0.364 0.000 2.281 393 K HA -0.152 4.265 4.320 0.162 0.000 0.203 393 K C 1.057 177.576 176.600 -0.134 0.000 1.046 393 K CA 1.593 57.747 56.287 -0.222 0.000 0.938 393 K CB -0.248 32.151 32.500 -0.168 0.000 0.737 393 K HN 0.552 nan 8.250 nan 0.000 0.458 394 D N -0.492 119.841 120.400 -0.112 0.000 2.363 394 D HA 0.005 4.742 4.640 0.162 0.000 0.220 394 D C 0.818 177.081 176.300 -0.063 0.000 0.994 394 D CA 1.040 54.997 54.000 -0.071 0.000 0.890 394 D CB 0.341 41.110 40.800 -0.052 0.000 0.906 394 D HN 0.475 nan 8.370 nan 0.000 0.530 395 G N 0.608 109.362 108.800 -0.077 0.000 2.198 395 G HA2 -0.109 3.948 3.960 0.162 0.000 0.257 395 G HA3 -0.109 3.948 3.960 0.162 0.000 0.257 395 G C 0.252 175.128 174.900 -0.040 0.000 1.042 395 G CA 0.355 45.420 45.100 -0.057 0.000 0.791 395 G HN 0.637 nan 8.290 nan 0.000 0.502 396 A N -1.336 121.461 122.820 -0.038 0.000 2.479 396 A HA 0.899 5.316 4.320 0.162 0.000 0.296 396 A C -0.123 177.458 177.584 -0.005 0.000 1.121 396 A CA -0.307 51.718 52.037 -0.019 0.000 0.743 396 A CB 1.971 20.962 19.000 -0.015 0.000 1.323 396 A HN 1.170 nan 8.150 nan 0.000 0.415 397 V N 1.796 121.714 119.914 0.007 0.000 2.498 397 V HA 0.443 4.660 4.120 0.162 0.000 0.279 397 V C 0.181 176.296 176.094 0.035 0.000 1.048 397 V CA 0.029 62.344 62.300 0.025 0.000 0.967 397 V CB 1.128 32.963 31.823 0.019 0.000 0.988 397 V HN 0.885 nan 8.190 nan 0.000 0.473 398 M N 5.685 125.323 119.600 0.062 0.000 2.383 398 M HA 0.638 5.215 4.480 0.162 0.000 0.325 398 M C -1.509 174.830 176.300 0.065 0.000 1.092 398 M CA -0.450 54.889 55.300 0.065 0.000 0.961 398 M CB 1.843 34.502 32.600 0.098 0.000 1.672 398 M HN 0.417 nan 8.290 nan 0.000 0.438 399 V N 6.060 125.999 119.914 0.042 0.000 2.435 399 V HA 0.504 4.721 4.120 0.162 0.000 0.290 399 V C -0.289 175.816 176.094 0.018 0.000 1.030 399 V CA -0.500 61.821 62.300 0.035 0.000 0.881 399 V CB 1.813 33.649 31.823 0.020 0.000 0.983 399 V HN 0.933 nan 8.190 nan 0.000 0.445 400 M N 3.608 123.220 119.600 0.020 0.000 2.364 400 M HA 0.516 5.093 4.480 0.162 0.000 0.334 400 M C -0.333 175.918 176.300 -0.081 0.000 1.107 400 M CA -0.157 55.109 55.300 -0.056 0.000 0.988 400 M CB 2.063 34.634 32.600 -0.048 0.000 1.673 400 M HN 0.610 nan 8.290 nan 0.000 0.441 401 S N 2.087 117.655 115.700 -0.219 0.000 2.500 401 S HA 0.672 5.239 4.470 0.162 0.000 0.301 401 S C -1.803 172.587 174.600 -0.350 0.000 1.092 401 S CA -0.500 57.618 58.200 -0.135 0.000 1.030 401 S CB 0.793 63.961 63.200 -0.054 0.000 1.031 401 S HN 0.538 nan 8.310 nan 0.000 0.483 402 Y N 2.565 122.882 120.300 0.029 0.000 2.447 402 Y HA 0.595 5.241 4.550 0.161 0.000 0.325 402 Y C 0.838 176.759 175.900 0.034 0.000 0.976 402 Y CA -0.508 57.605 58.100 0.021 0.000 1.280 402 Y CB 1.623 40.085 38.460 0.003 0.000 1.104 402 Y HN 0.825 nan 8.280 nan 0.000 0.486 414 G N 0.100 109.045 108.800 0.242 0.000 3.042 414 G HA2 0.325 4.382 3.960 0.162 0.000 0.212 414 G HA3 0.325 4.382 3.960 0.162 0.000 0.212 414 G C 0.588 175.603 174.900 0.191 0.000 1.166 414 G CA 0.417 45.679 45.100 0.271 0.000 0.767 414 G HN 1.017 nan 8.290 nan 0.000 0.546 415 S N 0.966 116.791 115.700 0.208 0.000 2.552 415 S HA 0.155 4.723 4.470 0.162 0.000 0.289 415 S C 0.999 175.719 174.600 0.199 0.000 1.304 415 S CA -0.475 57.820 58.200 0.158 0.000 1.063 415 S CB 0.284 63.576 63.200 0.153 0.000 0.848 415 S HN 0.624 nan 8.310 nan 0.000 0.499 416 Q N 3.024 122.885 119.800 0.103 0.000 2.479 416 Q HA 0.370 4.807 4.340 0.162 0.000 0.267 416 Q C -0.390 175.763 176.000 0.256 0.000 1.071 416 Q CA -0.234 55.664 55.803 0.160 0.000 0.935 416 Q CB 0.098 28.912 28.738 0.127 0.000 1.295 416 Q HN 0.573 nan 8.270 nan 0.000 0.476 417 L N -2.593 118.828 121.223 0.330 0.000 2.600 417 L HA 0.572 5.009 4.340 0.162 0.000 0.257 417 L C -0.583 176.355 176.870 0.113 0.000 1.048 417 L CA -1.369 53.604 54.840 0.222 0.000 0.869 417 L CB 1.609 43.807 42.059 0.232 0.000 1.482 417 L HN 0.739 nan 8.230 nan 0.000 0.408 418 R N 1.009 121.525 120.500 0.026 0.000 2.585 418 R HA 0.502 4.939 4.340 0.162 0.000 0.275 418 R C -1.014 175.159 176.300 -0.211 0.000 1.018 418 R CA 0.091 56.158 56.100 -0.055 0.000 1.072 418 R CB 0.288 30.569 30.300 -0.031 0.000 0.953 418 R HN 0.846 nan 8.270 nan 0.000 0.419 419 I N 3.056 123.472 120.570 -0.256 0.000 2.545 419 I HA 0.592 4.859 4.170 0.162 0.000 0.292 419 I C -1.421 174.598 176.117 -0.163 0.000 1.040 419 I CA -0.482 60.614 61.300 -0.339 0.000 1.068 419 I CB 1.959 39.605 38.000 -0.590 0.000 1.251 419 I HN 0.814 nan 8.210 nan 0.000 0.424 420 A N 5.603 128.345 122.820 -0.130 0.000 2.498 420 A HA 1.004 5.421 4.320 0.162 0.000 0.298 420 A C -1.388 176.176 177.584 -0.033 0.000 1.075 420 A CA -0.202 51.801 52.037 -0.056 0.000 0.714 420 A CB 1.809 20.787 19.000 -0.037 0.000 1.299 420 A HN 1.126 nan 8.150 nan 0.000 0.407 421 A N 0.091 122.920 122.820 0.015 0.000 2.609 421 A HA 0.786 5.203 4.320 0.162 0.000 0.291 421 A C -1.810 175.848 177.584 0.123 0.000 1.096 421 A CA -0.400 51.666 52.037 0.049 0.000 0.684 421 A CB 1.148 20.161 19.000 0.023 0.000 1.282 421 A HN 1.995 nan 8.150 nan 0.000 0.412 422 Y N 0.236 120.529 120.300 -0.011 0.000 2.470 422 Y HA 0.604 5.249 4.550 0.159 0.000 0.341 422 Y C 0.239 176.134 175.900 -0.008 0.000 1.021 422 Y CA 0.585 58.681 58.100 -0.007 0.000 1.025 422 Y CB 1.715 40.173 38.460 -0.004 0.000 1.266 422 Y HN 2.417 nan 8.280 nan 0.000 0.448 423 G N 4.246 112.579 108.800 -0.779 0.000 2.483 423 G HA2 -0.091 3.966 3.960 0.162 0.000 0.521 423 G HA3 -0.091 3.966 3.960 0.162 0.000 0.521 423 G C -3.193 171.534 174.900 -0.288 0.000 1.278 423 G CA -1.033 43.708 45.100 -0.597 0.000 0.965 423 G HN 0.553 nan 8.290 nan 0.000 0.504 424 P HA 0.261 nan 4.420 nan 0.000 0.264 424 P C 0.339 177.612 177.300 -0.046 0.000 1.193 424 P CA 1.009 64.010 63.100 -0.165 0.000 0.763 424 P CB 0.012 31.664 31.700 -0.080 0.000 0.810 425 H N 0.818 119.847 119.070 -0.068 0.000 3.415 425 H HA -0.212 4.446 4.556 0.170 0.000 0.213 425 H C 1.323 176.631 175.328 -0.033 0.000 1.091 425 H CA 0.927 56.951 56.048 -0.041 0.000 1.182 425 H CB -1.850 27.895 29.762 -0.028 0.000 1.160 425 H HN 0.565 nan 8.280 nan 0.000 0.319 426 A N 0.953 123.779 122.820 0.010 0.000 2.076 426 A HA 0.089 4.506 4.320 0.162 0.000 0.220 426 A C 2.556 180.149 177.584 0.015 0.000 1.160 426 A CA 1.897 53.937 52.037 0.005 0.000 0.653 426 A CB -0.547 18.432 19.000 -0.035 0.000 0.801 426 A HN 0.601 nan 8.150 nan 0.000 0.455 427 A N 0.452 123.277 122.820 0.008 0.000 2.076 427 A HA -0.187 4.230 4.320 0.162 0.000 0.220 427 A C 1.620 179.228 177.584 0.040 0.000 1.160 427 A CA 1.575 53.622 52.037 0.016 0.000 0.653 427 A CB -0.550 18.453 19.000 0.006 0.000 0.801 427 A HN 0.557 nan 8.150 nan 0.000 0.455 428 N N -0.031 118.706 118.700 0.062 0.000 2.571 428 N HA -0.052 4.785 4.740 0.162 0.000 0.189 428 N C 1.339 176.892 175.510 0.073 0.000 1.154 428 N CA 1.293 54.388 53.050 0.074 0.000 0.907 428 N CB 0.232 38.774 38.487 0.093 0.000 0.977 428 N HN 0.594 nan 8.380 nan 0.000 0.449 429 V N -3.033 116.912 119.914 0.052 0.000 3.660 429 V HA 0.235 4.452 4.120 0.162 0.000 0.276 429 V C 0.767 176.882 176.094 0.034 0.000 1.317 429 V CA -0.105 62.219 62.300 0.039 0.000 1.097 429 V CB -0.168 31.655 31.823 -0.001 0.000 0.863 429 V HN -0.230 nan 8.190 nan 0.000 0.438 430 V N 2.286 122.223 119.914 0.037 0.000 2.834 430 V HA 0.767 4.984 4.120 0.162 0.000 0.301 430 V C 1.313 177.434 176.094 0.045 0.000 1.066 430 V CA 0.740 63.060 62.300 0.034 0.000 1.052 430 V CB 0.065 31.905 31.823 0.028 0.000 1.021 430 V HN 1.031 nan 8.190 nan 0.000 0.480 431 G N 2.605 111.431 108.800 0.044 0.000 2.642 431 G HA2 -0.140 3.917 3.960 0.162 0.000 0.231 431 G HA3 -0.140 3.917 3.960 0.162 0.000 0.231 431 G C -0.821 174.120 174.900 0.068 0.000 1.338 431 G CA 0.021 45.152 45.100 0.051 0.000 0.883 431 G HN 1.112 nan 8.290 nan 0.000 0.570 432 L N 1.713 122.980 121.223 0.074 0.000 2.290 432 L HA 0.719 5.156 4.340 0.162 0.000 0.284 432 L C 1.139 178.077 176.870 0.112 0.000 1.078 432 L CA 0.995 55.893 54.840 0.097 0.000 0.815 432 L CB 0.951 43.060 42.059 0.083 0.000 1.162 432 L HN 1.444 nan 8.230 nan 0.000 0.435 433 T N 0.245 114.893 114.554 0.157 0.000 2.831 433 T HA 0.569 5.016 4.350 0.162 0.000 0.287 433 T C -0.808 174.004 174.700 0.187 0.000 1.070 433 T CA -0.871 61.330 62.100 0.169 0.000 1.010 433 T CB 1.422 70.405 68.868 0.191 0.000 1.264 433 T HN 0.537 nan 8.240 nan 0.000 0.532 434 D N -0.939 119.546 120.400 0.142 0.000 2.268 434 D HA 0.278 5.015 4.640 0.162 0.000 0.249 434 D C 1.235 177.538 176.300 0.005 0.000 1.008 434 D CA -0.617 53.412 54.000 0.048 0.000 0.939 434 D CB 1.961 42.771 40.800 0.016 0.000 1.170 434 D HN 0.687 nan 8.370 nan 0.000 0.468 435 Q N 0.459 120.087 119.800 -0.285 0.000 2.181 435 Q HA -0.187 4.250 4.340 0.162 0.000 0.205 435 Q C 1.486 177.512 176.000 0.043 0.000 0.980 435 Q CA 2.080 57.674 55.803 -0.349 0.000 0.862 435 Q CB -0.037 28.390 28.738 -0.518 0.000 0.905 435 Q HN 0.739 nan 8.270 nan 0.000 0.429 436 T N -2.017 112.550 114.554 0.022 0.000 2.915 436 T HA -0.127 4.320 4.350 0.162 0.000 0.269 436 T C 1.236 176.140 174.700 0.340 0.000 1.071 436 T CA 1.160 63.351 62.100 0.152 0.000 1.132 436 T CB -0.243 68.678 68.868 0.089 0.000 0.878 436 T HN 0.257 nan 8.240 nan 0.000 0.479 437 D N 1.115 121.674 120.400 0.265 0.000 2.221 437 D HA -0.059 4.678 4.640 0.162 0.000 0.204 437 D C 1.944 178.440 176.300 0.327 0.000 0.982 437 D CA 0.751 54.933 54.000 0.304 0.000 0.857 437 D CB -0.179 40.740 40.800 0.198 0.000 0.934 437 D HN 0.320 nan 8.370 nan 0.000 0.475 438 L N 0.412 121.830 121.223 0.324 0.000 2.083 438 L HA -0.118 4.319 4.340 0.162 0.000 0.209 438 L C 2.036 179.064 176.870 0.264 0.000 1.083 438 L CA 1.235 56.250 54.840 0.291 0.000 0.752 438 L CB -0.845 41.427 42.059 0.354 0.000 0.899 438 L HN -0.088 nan 8.230 nan 0.000 0.433 439 F N -0.459 119.582 119.950 0.152 0.000 2.065 439 F HA -0.317 4.111 4.527 -0.165 0.000 0.298 439 F C 2.104 177.829 175.800 -0.125 0.000 1.112 439 F CA 1.994 59.978 58.000 -0.026 0.000 1.212 439 F CB -0.708 38.182 39.000 -0.183 0.000 0.975 439 F HN 0.161 nan 8.300 nan 0.000 0.476 440 Y N 0.326 120.647 120.300 0.035 0.000 2.293 440 Y HA -0.182 4.505 4.550 0.227 0.000 0.291 440 Y C 2.677 178.493 175.900 -0.139 0.000 1.137 440 Y CA 1.794 59.833 58.100 -0.101 0.000 1.202 440 Y CB -1.267 37.232 38.460 0.066 0.000 0.990 440 Y HN 0.036 nan 8.280 nan 0.000 0.537 441 T N 0.139 114.739 114.554 0.076 0.000 2.684 441 T HA -0.240 4.207 4.350 0.162 0.000 0.267 441 T C 1.935 176.581 174.700 -0.090 0.000 1.036 441 T CA 1.827 63.933 62.100 0.010 0.000 1.148 441 T CB -0.337 68.574 68.868 0.071 0.000 0.863 441 T HN 0.300 nan 8.240 nan 0.000 0.436 442 M N 0.552 120.088 119.600 -0.108 0.000 2.132 442 M HA -0.042 4.535 4.480 0.162 0.000 0.263 442 M C 2.463 178.617 176.300 -0.243 0.000 1.065 442 M CA 1.409 56.634 55.300 -0.125 0.000 1.122 442 M CB -0.367 32.203 32.600 -0.049 0.000 1.365 442 M HN 0.110 nan 8.290 nan 0.000 0.411 443 K N 0.782 120.924 120.400 -0.430 0.000 2.032 443 K HA -0.178 4.240 4.320 0.162 0.000 0.209 443 K C 1.929 178.370 176.600 -0.264 0.000 1.048 443 K CA 1.735 57.750 56.287 -0.452 0.000 0.927 443 K CB -0.077 31.985 32.500 -0.731 0.000 0.712 443 K HN 0.295 nan 8.250 nan 0.000 0.441 444 A N 0.741 123.424 122.820 -0.228 0.000 1.929 444 A HA 0.026 4.444 4.320 0.162 0.000 0.216 444 A C 2.277 179.671 177.584 -0.317 0.000 1.176 444 A CA 1.473 53.385 52.037 -0.209 0.000 0.628 444 A CB -0.595 18.303 19.000 -0.169 0.000 0.816 444 A HN 0.466 nan 8.150 nan 0.000 0.444 445 A N -0.190 122.400 122.820 -0.384 0.000 1.902 445 A HA -0.022 4.395 4.320 0.162 0.000 0.217 445 A C 1.979 179.455 177.584 -0.180 0.000 1.181 445 A CA 1.464 53.232 52.037 -0.447 0.000 0.623 445 A CB -0.537 18.322 19.000 -0.236 0.000 0.818 445 A HN 0.454 nan 8.150 nan 0.000 0.443 446 L N -1.032 120.112 121.223 -0.132 0.000 2.599 446 L HA 0.171 4.608 4.340 0.162 0.000 0.230 446 L C 1.545 178.373 176.870 -0.070 0.000 1.141 446 L CA 0.448 55.243 54.840 -0.074 0.000 0.877 446 L CB -0.278 41.745 42.059 -0.060 0.000 1.009 446 L HN 0.588 nan 8.230 nan 0.000 0.447 447 G N 0.929 109.672 108.800 -0.094 0.000 2.221 447 G HA2 -0.272 3.785 3.960 0.162 0.000 0.265 447 G HA3 -0.272 3.785 3.960 0.162 0.000 0.265 447 G C 0.078 174.943 174.900 -0.058 0.000 1.041 447 G CA -0.085 44.976 45.100 -0.064 0.000 0.807 447 G HN 0.245 nan 8.290 nan 0.000 0.502 448 L N -0.676 120.496 121.223 -0.085 0.000 2.375 448 L HA 0.669 5.106 4.340 0.162 0.000 0.271 448 L C 0.604 177.438 176.870 -0.060 0.000 1.107 448 L CA -0.649 54.146 54.840 -0.076 0.000 0.806 448 L CB 1.000 42.989 42.059 -0.115 0.000 1.146 448 L HN -0.031 nan 8.230 nan 0.000 0.447 449 K N 0.000 120.382 120.400 -0.030 0.000 2.780 449 K HA 0.000 4.417 4.320 0.162 0.000 0.191 449 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 449 K CB 0.000 32.502 32.500 0.003 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543