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 1c30_1_D DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PEAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGISLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.121 176.117 0.007 0.000 1.063 2 I CA 0.000 61.303 61.300 0.005 0.000 1.566 2 I CB 0.000 38.003 38.000 0.005 0.000 1.214 3 K N 5.710 126.115 120.400 0.008 0.000 2.575 3 K HA 0.580 4.900 4.320 0.001 0.000 0.236 3 K C -0.705 175.903 176.600 0.013 0.000 0.976 3 K CA -0.606 55.686 56.287 0.009 0.000 0.985 3 K CB 1.572 34.076 32.500 0.006 0.000 1.198 3 K HN 0.587 nan 8.250 nan 0.000 0.464 4 S N 1.230 116.941 115.700 0.018 0.000 2.614 4 S HA 0.655 5.125 4.470 0.001 0.000 0.265 4 S C -0.181 174.433 174.600 0.023 0.000 1.303 4 S CA -0.738 57.480 58.200 0.029 0.000 1.000 4 S CB 1.360 64.584 63.200 0.041 0.000 0.935 4 S HN 0.682 nan 8.310 nan 0.000 0.551 5 A N 0.769 123.605 122.820 0.028 0.000 2.604 5 A HA 0.770 5.091 4.320 0.001 0.000 0.295 5 A C -1.527 176.059 177.584 0.003 0.000 1.067 5 A CA -0.697 51.346 52.037 0.010 0.000 0.683 5 A CB 1.206 20.204 19.000 -0.004 0.000 1.281 5 A HN 0.853 nan 8.150 nan 0.000 0.407 6 L N 1.117 122.323 121.223 -0.027 0.000 2.466 6 L HA 0.928 5.268 4.340 0.001 0.000 0.258 6 L C -2.055 174.775 176.870 -0.066 0.000 0.973 6 L CA -0.701 54.086 54.840 -0.089 0.000 0.826 6 L CB 2.076 44.070 42.059 -0.109 0.000 1.372 6 L HN 0.991 nan 8.230 nan 0.000 0.409 7 L N 4.831 126.020 121.223 -0.056 0.000 2.381 7 L HA 0.860 5.200 4.340 0.001 0.000 0.274 7 L C -1.637 175.271 176.870 0.063 0.000 0.988 7 L CA -0.315 54.526 54.840 0.002 0.000 0.824 7 L CB 2.053 44.108 42.059 -0.006 0.000 1.263 7 L HN 0.440 nan 8.230 nan 0.000 0.410 8 V N 5.804 125.738 119.914 0.034 0.000 2.531 8 V HA 0.474 4.594 4.120 0.001 0.000 0.301 8 V C 0.152 176.281 176.094 0.057 0.000 1.034 8 V CA -0.662 61.666 62.300 0.047 0.000 0.865 8 V CB 1.519 33.342 31.823 0.001 0.000 0.995 8 V HN 0.704 nan 8.190 nan 0.000 0.424 9 L N 2.312 123.592 121.223 0.096 0.000 2.439 9 L HA 0.427 4.768 4.340 0.001 0.000 0.259 9 L C 1.699 178.601 176.870 0.053 0.000 1.129 9 L CA -0.355 54.532 54.840 0.077 0.000 0.803 9 L CB 0.813 42.944 42.059 0.120 0.000 1.161 9 L HN 0.698 nan 8.230 nan 0.000 0.462 10 E N 0.841 121.072 120.200 0.052 0.000 2.097 10 E HA -0.267 4.083 4.350 0.001 0.000 0.196 10 E C 1.106 177.732 176.600 0.044 0.000 1.000 10 E CA 1.848 58.280 56.400 0.053 0.000 0.804 10 E CB -0.012 29.726 29.700 0.063 0.000 0.740 10 E HN 0.757 nan 8.360 nan 0.000 0.454 11 D N -0.934 119.493 120.400 0.044 0.000 2.378 11 D HA -0.052 4.588 4.640 0.001 0.000 0.227 11 D C 1.236 177.549 176.300 0.021 0.000 1.012 11 D CA 1.015 55.035 54.000 0.033 0.000 0.905 11 D CB 0.177 40.999 40.800 0.036 0.000 0.895 11 D HN 0.293 nan 8.370 nan 0.000 0.532 12 G N -0.625 108.188 108.800 0.022 0.000 2.195 12 G HA2 -0.262 3.699 3.960 0.001 0.000 0.246 12 G HA3 -0.262 3.699 3.960 0.001 0.000 0.246 12 G C 0.449 175.339 174.900 -0.017 0.000 0.984 12 G CA 0.275 45.378 45.100 0.005 0.000 0.633 12 G HN 0.479 nan 8.290 nan 0.000 0.525 13 T N 1.659 116.208 114.554 -0.008 0.000 2.928 13 T HA 0.445 4.796 4.350 0.001 0.000 0.305 13 T C 0.318 174.935 174.700 -0.139 0.000 1.035 13 T CA 0.578 62.626 62.100 -0.086 0.000 1.145 13 T CB 1.061 69.905 68.868 -0.041 0.000 0.963 13 T HN 0.480 nan 8.240 nan 0.000 0.545 14 Q N 1.463 121.056 119.800 -0.346 0.000 2.337 14 Q HA 0.540 4.881 4.340 0.001 0.000 0.266 14 Q C -1.275 174.312 176.000 -0.689 0.000 1.023 14 Q CA -0.532 55.059 55.803 -0.354 0.000 0.829 14 Q CB 1.785 30.404 28.738 -0.197 0.000 1.306 14 Q HN 0.589 nan 8.270 nan 0.000 0.449 15 F N 1.648 121.459 119.950 -0.232 0.000 2.496 15 F HA 0.324 4.851 4.527 0.001 0.000 0.341 15 F C -0.037 175.601 175.800 -0.270 0.000 1.134 15 F CA -0.799 57.105 58.000 -0.160 0.000 0.968 15 F CB 1.191 40.124 39.000 -0.111 0.000 1.205 15 F HN 0.410 nan 8.300 nan 0.000 0.436 16 H N 2.214 121.324 119.070 0.067 0.000 2.517 16 H HA 0.678 5.234 4.556 0.001 0.000 0.317 16 H C 0.229 175.579 175.328 0.037 0.000 1.080 16 H CA -0.272 55.798 56.048 0.036 0.000 1.301 16 H CB 1.807 31.567 29.762 -0.004 0.000 1.425 16 H HN 0.886 nan 8.280 nan 0.000 0.471 17 G N 2.090 110.955 108.800 0.108 0.000 2.933 17 G HA2 0.326 4.286 3.960 0.001 0.000 0.203 17 G HA3 0.326 4.286 3.960 0.001 0.000 0.203 17 G C -1.039 173.884 174.900 0.039 0.000 1.170 17 G CA -0.751 44.386 45.100 0.062 0.000 0.880 17 G HN 0.489 nan 8.290 nan 0.000 0.573 18 R N -0.186 120.322 120.500 0.013 0.000 2.599 18 R HA 0.674 5.015 4.340 0.001 0.000 0.295 18 R C -0.407 175.889 176.300 -0.006 0.000 0.963 18 R CA -0.414 55.688 56.100 0.004 0.000 0.883 18 R CB 1.752 32.051 30.300 -0.002 0.000 1.171 18 R HN 0.735 nan 8.270 nan 0.000 0.450 19 A N 5.151 127.970 122.820 -0.002 0.000 2.409 19 A HA 0.285 4.605 4.320 0.001 0.000 0.267 19 A C 0.833 178.413 177.584 -0.007 0.000 1.127 19 A CA -0.483 51.551 52.037 -0.006 0.000 0.795 19 A CB -0.277 18.723 19.000 -0.001 0.000 1.061 19 A HN 0.903 nan 8.150 nan 0.000 0.502 20 I N 0.093 120.656 120.570 -0.012 0.000 4.240 20 I HA 0.474 4.644 4.170 0.001 0.000 0.331 20 I C 0.671 176.788 176.117 0.000 0.000 1.381 20 I CA 0.209 61.504 61.300 -0.009 0.000 1.136 20 I CB 0.348 38.334 38.000 -0.022 0.000 1.137 20 I HN 0.535 nan 8.210 nan 0.000 0.411 21 G N 1.184 109.983 108.800 -0.001 0.000 3.291 21 G HA2 0.743 4.704 3.960 0.001 0.000 0.173 21 G HA3 0.743 4.704 3.960 0.001 0.000 0.173 21 G C -0.579 174.323 174.900 0.005 0.000 1.099 21 G CA -0.106 44.999 45.100 0.007 0.000 0.794 21 G HN 0.293 nan 8.290 nan 0.000 0.651 22 A N -0.647 122.174 122.820 0.002 0.000 2.366 22 A HA 0.602 4.922 4.320 0.001 0.000 0.249 22 A C 0.460 178.043 177.584 -0.003 0.000 1.084 22 A CA 0.167 52.203 52.037 -0.001 0.000 0.794 22 A CB -0.053 18.944 19.000 -0.004 0.000 1.034 22 A HN 0.490 nan 8.150 nan 0.000 0.491 23 T N 0.660 115.213 114.554 -0.002 0.000 2.869 23 T HA 0.590 4.941 4.350 0.001 0.000 0.295 23 T C 0.655 175.354 174.700 -0.002 0.000 0.987 23 T CA 0.984 63.083 62.100 -0.001 0.000 1.109 23 T CB 0.827 69.695 68.868 0.000 0.000 0.932 23 T HN 1.811 nan 8.240 nan 0.000 0.518 24 G N 1.910 110.709 108.800 -0.001 0.000 2.302 24 G HA2 0.361 4.322 3.960 0.001 0.000 0.264 24 G HA3 0.361 4.322 3.960 0.001 0.000 0.264 24 G C -0.921 173.978 174.900 -0.003 0.000 1.335 24 G CA -0.260 44.840 45.100 -0.001 0.000 0.982 24 G HN 1.086 nan 8.290 nan 0.000 0.473 25 S N -1.091 114.608 115.700 -0.002 0.000 2.599 25 S HA 0.985 5.456 4.470 0.001 0.000 0.294 25 S C -0.335 174.259 174.600 -0.009 0.000 1.094 25 S CA 0.257 58.454 58.200 -0.005 0.000 0.931 25 S CB 2.040 65.241 63.200 0.001 0.000 1.093 25 S HN 2.481 nan 8.310 nan 0.000 0.488 26 A N 1.238 124.044 122.820 -0.023 0.000 2.408 26 A HA 0.732 5.053 4.320 0.001 0.000 0.295 26 A C -1.178 176.364 177.584 -0.070 0.000 1.040 26 A CA -0.723 51.291 52.037 -0.038 0.000 0.707 26 A CB 1.336 20.309 19.000 -0.044 0.000 1.235 26 A HN 1.133 nan 8.150 nan 0.000 0.418 27 V N 1.117 120.975 119.914 -0.094 0.000 2.656 27 V HA 0.980 5.101 4.120 0.001 0.000 0.307 27 V C 0.560 176.387 176.094 -0.445 0.000 1.051 27 V CA 0.245 62.428 62.300 -0.195 0.000 0.893 27 V CB 1.433 33.211 31.823 -0.076 0.000 0.999 27 V HN 1.821 nan 8.190 nan 0.000 0.426 28 G N 2.485 110.852 108.800 -0.721 0.000 2.342 28 G HA2 0.455 4.416 3.960 0.001 0.000 0.297 28 G HA3 0.455 4.416 3.960 0.001 0.000 0.297 28 G C -1.583 172.870 174.900 -0.746 0.000 1.313 28 G CA -0.636 43.851 45.100 -1.021 0.000 0.830 28 G HN 0.795 nan 8.290 nan 0.000 0.506 29 E N -0.325 119.617 120.200 -0.429 0.000 2.313 29 E HA 0.482 4.832 4.350 0.001 0.000 0.276 29 E C -0.396 176.137 176.600 -0.112 0.000 1.031 29 E CA -0.538 55.778 56.400 -0.140 0.000 0.857 29 E CB 1.312 31.042 29.700 0.051 0.000 1.040 29 E HN 0.267 nan 8.360 nan 0.000 0.408 30 V N 5.689 125.551 119.914 -0.086 0.000 2.432 30 V HA 0.294 4.414 4.120 0.001 0.000 0.275 30 V C 0.128 176.180 176.094 -0.070 0.000 1.043 30 V CA -0.420 61.827 62.300 -0.089 0.000 0.925 30 V CB 0.822 32.589 31.823 -0.093 0.000 0.985 30 V HN 0.570 nan 8.190 nan 0.000 0.466 31 V N 3.093 122.934 119.914 -0.122 0.000 2.962 31 V HA 0.818 4.938 4.120 0.001 0.000 0.313 31 V C -0.812 175.197 176.094 -0.141 0.000 1.099 31 V CA -1.017 61.152 62.300 -0.220 0.000 0.971 31 V CB 1.959 33.463 31.823 -0.531 0.000 1.028 31 V HN 0.716 nan 8.190 nan 0.000 0.430 32 F N 1.389 121.230 119.950 -0.183 0.000 2.492 32 F HA 0.812 5.340 4.527 0.001 0.000 0.327 32 F C -0.504 175.284 175.800 -0.020 0.000 1.079 32 F CA -0.849 57.083 58.000 -0.113 0.000 0.967 32 F CB 1.661 40.604 39.000 -0.096 0.000 1.169 32 F HN 0.683 nan 8.300 nan 0.000 0.472 33 N N 1.539 120.344 118.700 0.175 0.000 2.410 33 N HA 0.162 4.902 4.740 0.001 0.000 0.287 33 N C 0.023 175.681 175.510 0.247 0.000 1.044 33 N CA -0.178 52.982 53.050 0.184 0.000 0.881 33 N CB 2.076 40.635 38.487 0.120 0.000 1.405 33 N HN 0.910 nan 8.380 nan 0.000 0.490 34 T N -0.703 114.021 114.554 0.283 0.000 3.219 34 T HA 0.130 4.480 4.350 0.001 0.000 0.249 34 T C 0.192 175.008 174.700 0.194 0.000 1.099 34 T CA -0.183 62.067 62.100 0.251 0.000 0.988 34 T CB -0.400 68.632 68.868 0.272 0.000 0.999 34 T HN 0.275 nan 8.240 nan 0.000 0.550 35 S N 2.133 117.937 115.700 0.174 0.000 2.481 35 S HA 0.251 4.721 4.470 0.001 0.000 0.282 35 S C 1.197 175.875 174.600 0.130 0.000 1.243 35 S CA -0.362 57.918 58.200 0.134 0.000 1.078 35 S CB 0.384 63.654 63.200 0.117 0.000 0.916 35 S HN 0.439 nan 8.310 nan 0.000 0.495 36 M N 2.110 121.748 119.600 0.062 0.000 2.394 36 M HA -0.041 4.440 4.480 0.001 0.000 0.264 36 M C 1.059 177.329 176.300 -0.050 0.000 1.073 36 M CA 0.703 55.968 55.300 -0.060 0.000 1.111 36 M CB -0.326 32.126 32.600 -0.247 0.000 1.401 36 M HN 0.744 nan 8.290 nan 0.000 0.448 37 T N -4.228 110.329 114.554 0.006 0.000 2.865 37 T HA 0.669 5.020 4.350 0.001 0.000 0.294 37 T C 0.625 175.310 174.700 -0.024 0.000 1.119 37 T CA -0.141 61.957 62.100 -0.004 0.000 1.007 37 T CB 1.985 70.818 68.868 -0.059 0.000 1.225 37 T HN 0.303 nan 8.240 nan 0.000 0.515 38 G N 0.440 109.140 108.800 -0.165 0.000 2.132 38 G HA2 -0.316 3.645 3.960 0.001 0.000 0.234 38 G HA3 -0.316 3.645 3.960 0.001 0.000 0.234 38 G C 0.477 175.258 174.900 -0.198 0.000 0.989 38 G CA 0.790 45.768 45.100 -0.203 0.000 0.676 38 G HN 1.404 nan 8.290 nan 0.000 0.522 39 Y N -1.085 119.201 120.300 -0.024 0.000 2.207 39 Y HA -0.116 4.434 4.550 0.001 0.000 0.287 39 Y C 2.429 178.299 175.900 -0.050 0.000 1.156 39 Y CA 2.030 60.111 58.100 -0.031 0.000 1.182 39 Y CB -0.654 37.793 38.460 -0.021 0.000 0.979 39 Y HN 0.451 nan 8.280 nan 0.000 0.521 40 Q N 0.655 120.253 119.800 -0.336 0.000 2.046 40 Q HA -0.203 4.138 4.340 0.001 0.000 0.200 40 Q C 1.820 177.776 176.000 -0.073 0.000 0.975 40 Q CA 1.942 57.650 55.803 -0.158 0.000 0.836 40 Q CB -0.008 28.522 28.738 -0.346 0.000 0.896 40 Q HN 0.645 nan 8.270 nan 0.000 0.428 41 E N 0.507 120.637 120.200 -0.117 0.000 2.118 41 E HA -0.180 4.171 4.350 0.001 0.000 0.195 41 E C 1.817 178.453 176.600 0.059 0.000 0.992 41 E CA 1.301 57.684 56.400 -0.029 0.000 0.804 41 E CB -0.103 29.566 29.700 -0.051 0.000 0.741 41 E HN 0.395 nan 8.360 nan 0.000 0.458 42 I N 0.275 120.882 120.570 0.062 0.000 2.142 42 I HA -0.271 3.900 4.170 0.001 0.000 0.240 42 I C 2.061 178.255 176.117 0.128 0.000 1.078 42 I CA 0.995 62.372 61.300 0.129 0.000 1.343 42 I CB -0.119 37.906 38.000 0.041 0.000 1.046 42 I HN 0.100 nan 8.210 nan 0.000 0.405 43 L N 0.059 121.324 121.223 0.070 0.000 2.127 43 L HA -0.219 4.122 4.340 0.001 0.000 0.211 43 L C 2.248 179.213 176.870 0.158 0.000 1.089 43 L CA 1.902 56.790 54.840 0.081 0.000 0.757 43 L CB -0.935 41.186 42.059 0.103 0.000 0.899 43 L HN 0.449 nan 8.230 nan 0.000 0.434 44 T N -4.748 109.909 114.554 0.172 0.000 3.144 44 T HA 0.023 4.373 4.350 0.001 0.000 0.249 44 T C 0.403 175.283 174.700 0.301 0.000 1.089 44 T CA -0.420 61.810 62.100 0.217 0.000 0.989 44 T CB -0.272 68.692 68.868 0.160 0.000 0.992 44 T HN 0.033 nan 8.240 nan 0.000 0.540 45 D N 2.565 123.142 120.400 0.295 0.000 2.325 45 D HA 0.232 4.872 4.640 0.001 0.000 0.251 45 D C -1.672 174.731 176.300 0.172 0.000 1.196 45 D CA -2.661 51.471 54.000 0.220 0.000 0.866 45 D CB 1.824 42.763 40.800 0.232 0.000 1.101 45 D HN -0.023 nan 8.370 nan 0.000 0.476 46 P HA -0.095 nan 4.420 nan 0.000 0.221 46 P C 1.000 178.189 177.300 -0.185 0.000 1.145 46 P CA 0.756 63.539 63.100 -0.528 0.000 0.795 46 P CB 0.200 31.517 31.700 -0.639 0.000 0.775 47 S N -1.971 113.667 115.700 -0.104 0.000 2.500 47 S HA -0.130 4.340 4.470 0.001 0.000 0.239 47 S C 1.022 175.527 174.600 -0.159 0.000 0.989 47 S CA 0.896 59.016 58.200 -0.135 0.000 0.951 47 S CB -0.976 62.112 63.200 -0.186 0.000 0.759 47 S HN 0.264 nan 8.310 nan 0.000 0.523 48 Y N 1.618 121.970 120.300 0.087 0.000 2.461 48 Y HA 0.340 4.890 4.550 0.001 0.000 0.277 48 Y C 1.266 177.233 175.900 0.112 0.000 1.182 48 Y CA -0.839 57.320 58.100 0.098 0.000 1.276 48 Y CB -0.339 38.173 38.460 0.086 0.000 1.087 48 Y HN 0.063 nan 8.280 nan 0.000 0.519 49 S N 1.756 117.591 115.700 0.225 0.000 2.575 49 S HA -0.021 4.449 4.470 0.001 0.000 0.295 49 S C 0.839 175.554 174.600 0.191 0.000 1.267 49 S CA -0.060 58.270 58.200 0.217 0.000 1.074 49 S CB -0.062 63.241 63.200 0.172 0.000 0.829 49 S HN 0.653 nan 8.310 nan 0.000 0.497 50 R N 1.415 122.019 120.500 0.173 0.000 3.776 50 R HA -0.169 4.171 4.340 0.001 0.000 0.312 50 R C -0.530 175.809 176.300 0.065 0.000 1.181 50 R CA 0.873 57.059 56.100 0.143 0.000 0.836 50 R CB -2.423 28.031 30.300 0.257 0.000 1.324 50 R HN 0.752 nan 8.270 nan 0.000 0.501 51 Q N 0.402 120.250 119.800 0.080 0.000 2.365 51 Q HA 0.580 4.920 4.340 0.001 0.000 0.269 51 Q C -0.321 175.667 176.000 -0.020 0.000 1.061 51 Q CA -0.895 54.930 55.803 0.037 0.000 0.816 51 Q CB 2.142 30.970 28.738 0.151 0.000 1.325 51 Q HN 0.149 nan 8.270 nan 0.000 0.446 52 I N 2.371 122.887 120.570 -0.091 0.000 2.297 52 I HA 0.185 4.355 4.170 0.001 0.000 0.291 52 I C -0.486 175.551 176.117 -0.134 0.000 1.033 52 I CA -0.679 60.553 61.300 -0.113 0.000 1.253 52 I CB 1.108 39.027 38.000 -0.135 0.000 1.396 52 I HN 0.238 nan 8.210 nan 0.000 0.476 53 V N 5.767 125.583 119.914 -0.163 0.000 2.406 53 V HA 0.236 4.356 4.120 0.001 0.000 0.272 53 V C 0.379 176.370 176.094 -0.172 0.000 1.043 53 V CA -0.274 61.889 62.300 -0.228 0.000 0.915 53 V CB 0.974 32.573 31.823 -0.373 0.000 0.988 53 V HN 0.690 nan 8.190 nan 0.000 0.466 54 T N 6.926 121.393 114.554 -0.144 0.000 2.771 54 T HA 0.616 4.967 4.350 0.001 0.000 0.281 54 T C -0.271 174.394 174.700 -0.058 0.000 0.982 54 T CA -0.340 61.692 62.100 -0.114 0.000 0.978 54 T CB 0.969 69.769 68.868 -0.113 0.000 0.930 54 T HN 0.359 nan 8.240 nan 0.000 0.447 55 L N 3.263 124.450 121.223 -0.060 0.000 2.282 55 L HA 0.322 4.662 4.340 0.001 0.000 0.288 55 L C 2.037 178.904 176.870 -0.006 0.000 1.033 55 L CA -0.727 54.112 54.840 -0.001 0.000 0.807 55 L CB 1.458 43.523 42.059 0.010 0.000 1.209 55 L HN 0.852 nan 8.230 nan 0.000 0.423 56 T N -0.308 114.280 114.554 0.055 0.000 2.821 56 T HA -0.204 4.147 4.350 0.001 0.000 0.267 56 T C 0.686 175.393 174.700 0.012 0.000 1.046 56 T CA 0.677 62.787 62.100 0.017 0.000 1.139 56 T CB -0.265 68.639 68.868 0.059 0.000 0.871 56 T HN 0.337 nan 8.240 nan 0.000 0.454 57 Y N 5.129 125.429 120.300 0.000 0.000 2.605 57 Y HA 0.256 4.806 4.550 0.001 0.000 0.336 57 Y C -1.550 174.323 175.900 -0.044 0.000 1.111 57 Y CA -3.189 54.912 58.100 0.001 0.000 1.422 57 Y CB 0.755 39.242 38.460 0.046 0.000 1.193 57 Y HN 0.005 nan 8.280 nan 0.000 0.526 58 P HA -0.222 nan 4.420 nan 0.000 0.215 58 P C -0.211 176.624 177.300 -0.775 0.000 1.163 58 P CA 1.684 64.310 63.100 -0.790 0.000 0.894 58 P CB 0.044 31.311 31.700 -0.721 0.000 0.791 59 H N 0.126 118.741 119.070 -0.759 0.000 2.911 59 H HA 0.203 4.760 4.556 0.001 0.000 0.273 59 H C 0.154 175.442 175.328 -0.068 0.000 1.157 59 H CA -0.194 55.706 56.048 -0.247 0.000 1.402 59 H CB 0.084 29.820 29.762 -0.042 0.000 1.463 59 H HN 0.052 nan 8.280 nan 0.000 0.475 60 I N 1.705 122.223 120.570 -0.086 0.000 2.362 60 I HA 0.214 4.385 4.170 0.001 0.000 0.289 60 I C 1.242 177.074 176.117 -0.476 0.000 0.994 60 I CA -0.105 61.026 61.300 -0.282 0.000 1.158 60 I CB 1.302 39.116 38.000 -0.311 0.000 1.315 60 I HN 0.893 nan 8.210 nan 0.000 0.451 61 G N 5.244 113.593 108.800 -0.752 0.000 2.183 61 G HA2 -0.231 3.730 3.960 0.001 0.000 0.168 61 G HA3 -0.231 3.730 3.960 0.001 0.000 0.168 61 G C 0.781 175.680 174.900 -0.002 0.000 1.008 61 G CA -0.262 44.567 45.100 -0.452 0.000 0.677 61 G HN 0.474 nan 8.290 nan 0.000 0.498 62 N N 0.346 119.099 118.700 0.088 0.000 2.192 62 N HA -0.110 4.630 4.740 0.001 0.000 0.188 62 N C 2.238 177.815 175.510 0.112 0.000 1.013 62 N CA 2.123 55.236 53.050 0.106 0.000 0.863 62 N CB -0.175 38.388 38.487 0.127 0.000 0.990 62 N HN 1.181 nan 8.380 nan 0.000 0.430 63 V N -3.798 116.227 119.914 0.185 0.000 3.271 63 V HA 0.566 4.687 4.120 0.001 0.000 0.327 63 V C 1.085 177.214 176.094 0.059 0.000 1.389 63 V CA 0.095 62.448 62.300 0.088 0.000 1.156 63 V CB -0.293 31.540 31.823 0.018 0.000 1.103 63 V HN 0.307 nan 8.190 nan 0.000 0.453 64 G N 1.683 110.549 108.800 0.111 0.000 2.566 64 G HA2 -0.143 3.818 3.960 0.001 0.000 0.280 64 G HA3 -0.143 3.818 3.960 0.001 0.000 0.280 64 G C 0.170 175.067 174.900 -0.005 0.000 1.225 64 G CA 1.017 46.144 45.100 0.044 0.000 0.966 64 G HN 1.925 nan 8.290 nan 0.000 0.560 65 T N -2.351 112.127 114.554 -0.127 0.000 2.816 65 T HA 0.719 5.070 4.350 0.001 0.000 0.299 65 T C -0.668 173.904 174.700 -0.213 0.000 1.230 65 T CA 0.190 62.121 62.100 -0.281 0.000 1.007 65 T CB 2.120 70.605 68.868 -0.638 0.000 1.289 65 T HN 2.404 nan 8.240 nan 0.000 0.508 66 N N -1.285 117.280 118.700 -0.225 0.000 2.859 66 N HA 0.361 5.102 4.740 0.001 0.000 0.250 66 N C -0.581 174.881 175.510 -0.079 0.000 1.341 66 N CA -0.781 52.196 53.050 -0.121 0.000 0.881 66 N CB 0.785 39.195 38.487 -0.128 0.000 1.516 66 N HN 0.342 nan 8.380 nan 0.000 0.503 67 D N 0.401 120.802 120.400 0.002 0.000 2.144 67 D HA -0.088 4.553 4.640 0.001 0.000 0.199 67 D C 1.834 178.151 176.300 0.027 0.000 0.984 67 D CA 1.899 55.929 54.000 0.050 0.000 0.834 67 D CB -0.478 40.371 40.800 0.081 0.000 0.955 67 D HN 0.690 nan 8.370 nan 0.000 0.465 68 A N 0.764 123.579 122.820 -0.009 0.000 2.019 68 A HA -0.148 4.173 4.320 0.001 0.000 0.219 68 A C 1.264 178.774 177.584 -0.124 0.000 1.164 68 A CA 1.282 53.300 52.037 -0.032 0.000 0.644 68 A CB -0.145 18.805 19.000 -0.084 0.000 0.805 68 A HN 0.025 nan 8.150 nan 0.000 0.449 69 D N 0.446 120.748 120.400 -0.164 0.000 2.319 69 D HA 0.083 4.724 4.640 0.001 0.000 0.230 69 D C -0.095 176.151 176.300 -0.090 0.000 1.094 69 D CA 0.175 54.061 54.000 -0.190 0.000 0.856 69 D CB 0.018 40.647 40.800 -0.285 0.000 0.915 69 D HN 0.578 nan 8.370 nan 0.000 0.517 70 E N 0.982 121.178 120.200 -0.006 0.000 2.200 70 E HA 0.090 4.441 4.350 0.001 0.000 0.283 70 E C 0.646 177.300 176.600 0.090 0.000 1.015 70 E CA -0.195 56.245 56.400 0.066 0.000 0.819 70 E CB 1.315 31.090 29.700 0.126 0.000 1.081 70 E HN -0.070 nan 8.360 nan 0.000 0.397 71 E N 1.231 121.491 120.200 0.100 0.000 2.489 71 E HA 0.019 4.370 4.350 0.001 0.000 0.193 71 E C 0.086 176.770 176.600 0.139 0.000 1.057 71 E CA 0.189 56.653 56.400 0.107 0.000 0.866 71 E CB 0.362 30.117 29.700 0.092 0.000 0.916 71 E HN 0.514 nan 8.360 nan 0.000 0.500 72 S N -1.932 113.875 115.700 0.178 0.000 2.683 72 S HA 0.110 4.580 4.470 0.001 0.000 0.269 72 S C 0.706 175.432 174.600 0.210 0.000 1.165 72 S CA -0.042 58.286 58.200 0.214 0.000 0.840 72 S CB 0.711 64.089 63.200 0.297 0.000 1.169 72 S HN -0.071 nan 8.310 nan 0.000 0.490 73 S N -0.088 115.737 115.700 0.209 0.000 2.555 73 S HA 0.159 4.629 4.470 0.001 0.000 0.230 73 S C 0.568 175.242 174.600 0.122 0.000 0.978 73 S CA 0.802 59.095 58.200 0.155 0.000 0.934 73 S CB -0.980 62.292 63.200 0.120 0.000 0.766 73 S HN 1.106 nan 8.310 nan 0.000 0.533 74 Q N -1.236 118.614 119.800 0.083 0.000 2.685 74 Q HA 0.593 4.934 4.340 0.001 0.000 0.301 74 Q C -1.742 174.191 176.000 -0.111 0.000 0.924 74 Q CA -1.183 54.615 55.803 -0.009 0.000 0.755 74 Q CB 1.300 29.955 28.738 -0.138 0.000 1.470 74 Q HN -0.028 nan 8.270 nan 0.000 0.434 75 V N 2.292 122.148 119.914 -0.097 0.000 2.508 75 V HA 0.091 4.211 4.120 0.001 0.000 0.281 75 V C 0.474 176.468 176.094 -0.168 0.000 1.041 75 V CA 0.030 62.273 62.300 -0.094 0.000 1.016 75 V CB 0.550 32.295 31.823 -0.129 0.000 0.984 75 V HN 0.762 nan 8.190 nan 0.000 0.478 76 H N 2.824 121.958 119.070 0.107 0.000 2.639 76 H HA 0.311 4.868 4.556 0.001 0.000 0.267 76 H C 1.268 176.670 175.328 0.122 0.000 0.958 76 H CA 0.630 56.751 56.048 0.122 0.000 1.221 76 H CB 0.681 30.530 29.762 0.146 0.000 1.446 76 H HN 0.690 nan 8.280 nan 0.000 0.512 77 A N 1.549 124.486 122.820 0.195 0.000 2.540 77 A HA -0.038 4.282 4.320 0.001 0.000 0.239 77 A C 1.549 179.171 177.584 0.063 0.000 1.061 77 A CA -0.035 52.072 52.037 0.118 0.000 0.758 77 A CB 0.580 19.582 19.000 0.003 0.000 0.991 77 A HN 0.229 nan 8.150 nan 0.000 0.502 78 Q N 1.368 121.195 119.800 0.046 0.000 2.119 78 Q HA 0.167 4.508 4.340 0.001 0.000 0.201 78 Q C 0.754 176.741 176.000 -0.021 0.000 0.972 78 Q CA 1.920 57.730 55.803 0.011 0.000 0.847 78 Q CB -0.093 28.635 28.738 -0.017 0.000 0.903 78 Q HN 1.083 nan 8.270 nan 0.000 0.433 79 G N -1.217 107.558 108.800 -0.042 0.000 2.608 79 G HA2 0.502 4.463 3.960 0.001 0.000 0.291 79 G HA3 0.502 4.463 3.960 0.001 0.000 0.291 79 G C -2.290 172.566 174.900 -0.073 0.000 1.425 79 G CA -0.522 44.545 45.100 -0.054 0.000 0.787 79 G HN 0.133 nan 8.290 nan 0.000 0.484 80 L N 0.296 121.476 121.223 -0.073 0.000 2.410 80 L HA 0.818 5.159 4.340 0.001 0.000 0.270 80 L C -1.125 175.685 176.870 -0.100 0.000 0.983 80 L CA -0.774 54.013 54.840 -0.089 0.000 0.822 80 L CB 2.254 44.274 42.059 -0.065 0.000 1.285 80 L HN 0.415 nan 8.230 nan 0.000 0.409 81 V N 6.463 126.304 119.914 -0.122 0.000 2.444 81 V HA 0.600 4.721 4.120 0.001 0.000 0.294 81 V C -0.037 175.972 176.094 -0.141 0.000 1.022 81 V CA -0.369 61.848 62.300 -0.139 0.000 0.850 81 V CB 1.353 33.066 31.823 -0.183 0.000 0.992 81 V HN 0.776 nan 8.190 nan 0.000 0.426 82 I N 1.795 122.285 120.570 -0.135 0.000 3.174 82 I HA 0.731 4.901 4.170 0.001 0.000 0.313 82 I C 0.749 176.774 176.117 -0.153 0.000 1.155 82 I CA -1.039 60.172 61.300 -0.147 0.000 0.977 82 I CB 2.308 40.218 38.000 -0.151 0.000 1.248 82 I HN 0.414 nan 8.210 nan 0.000 0.453 83 R N 1.519 121.904 120.500 -0.192 0.000 2.066 83 R HA 0.210 4.550 4.340 0.001 0.000 0.224 83 R C -0.424 175.758 176.300 -0.198 0.000 1.122 83 R CA 1.605 57.585 56.100 -0.200 0.000 0.974 83 R CB -0.123 30.023 30.300 -0.256 0.000 0.871 83 R HN 0.899 nan 8.270 nan 0.000 0.435 84 D N -0.887 119.366 120.400 -0.246 0.000 2.990 84 D HA 0.236 4.877 4.640 0.001 0.000 0.227 84 D C -1.910 174.322 176.300 -0.113 0.000 1.249 84 D CA -0.629 53.256 54.000 -0.191 0.000 0.891 84 D CB 1.219 41.824 40.800 -0.326 0.000 1.647 84 D HN 0.056 nan 8.370 nan 0.000 0.530 85 L N 5.443 126.632 121.223 -0.057 0.000 2.257 85 L HA 0.597 4.938 4.340 0.001 0.000 0.290 85 L C -2.255 174.627 176.870 0.019 0.000 1.044 85 L CA -1.488 53.329 54.840 -0.039 0.000 0.810 85 L CB 0.724 42.755 42.059 -0.047 0.000 1.193 85 L HN 0.291 nan 8.230 nan 0.000 0.425 86 P HA -0.026 nan 4.420 nan 0.000 0.269 86 P C 0.750 178.061 177.300 0.018 0.000 1.215 86 P CA -0.415 62.715 63.100 0.050 0.000 0.780 86 P CB 0.802 32.515 31.700 0.022 0.000 0.898 87 L N 1.521 122.753 121.223 0.014 0.000 2.042 87 L HA -0.063 4.277 4.340 0.001 0.000 0.210 87 L C 1.393 178.268 176.870 0.008 0.000 1.076 87 L CA 1.772 56.617 54.840 0.009 0.000 0.749 87 L CB -1.007 41.056 42.059 0.006 0.000 0.893 87 L HN 0.517 nan 8.230 nan 0.000 0.432 88 I N -5.324 115.249 120.570 0.006 0.000 3.074 88 I HA 0.709 4.880 4.170 0.001 0.000 0.310 88 I C -0.503 175.623 176.117 0.014 0.000 1.153 88 I CA -1.220 60.087 61.300 0.011 0.000 0.993 88 I CB 1.921 39.928 38.000 0.012 0.000 1.237 88 I HN -0.222 nan 8.210 nan 0.000 0.443 89 A N 2.007 124.839 122.820 0.020 0.000 2.309 89 A HA 0.669 4.989 4.320 0.001 0.000 0.298 89 A C -0.057 177.544 177.584 0.029 0.000 1.165 89 A CA -0.379 51.675 52.037 0.028 0.000 0.821 89 A CB 0.873 19.890 19.000 0.028 0.000 1.102 89 A HN 0.714 nan 8.150 nan 0.000 0.500 90 S N 2.906 118.627 115.700 0.035 0.000 2.259 90 S HA 0.441 4.911 4.470 0.001 0.000 0.181 90 S C -0.944 173.689 174.600 0.055 0.000 1.589 90 S CA -0.676 57.548 58.200 0.041 0.000 1.234 90 S CB -0.528 62.693 63.200 0.034 0.000 1.119 90 S HN 0.833 nan 8.310 nan 0.000 0.458 91 N N 2.520 121.251 118.700 0.052 0.000 2.521 91 N HA 0.111 4.852 4.740 0.001 0.000 0.269 91 N C 0.555 176.085 175.510 0.034 0.000 1.079 91 N CA -0.554 52.531 53.050 0.059 0.000 0.980 91 N CB 0.820 39.291 38.487 -0.027 0.000 1.667 91 N HN 0.405 nan 8.380 nan 0.000 0.498 92 F N 3.151 123.119 119.950 0.030 0.000 2.236 92 F HA -0.015 4.512 4.527 0.001 0.000 0.302 92 F C 1.540 177.365 175.800 0.042 0.000 1.073 92 F CA 0.876 58.898 58.000 0.037 0.000 1.336 92 F CB -0.029 38.997 39.000 0.043 0.000 1.040 92 F HN 0.352 nan 8.300 nan 0.000 0.507 93 R N 0.537 120.533 120.500 -0.840 0.000 2.276 93 R HA 0.019 4.359 4.340 0.001 0.000 0.196 93 R C 0.376 176.515 176.300 -0.268 0.000 0.961 93 R CA 0.241 55.973 56.100 -0.613 0.000 1.024 93 R CB -0.625 29.241 30.300 -0.724 0.000 0.940 93 R HN 0.284 nan 8.270 nan 0.000 0.480 94 N N 1.330 119.916 118.700 -0.190 0.000 2.412 94 N HA -0.090 4.650 4.740 0.001 0.000 0.254 94 N C 0.743 176.221 175.510 -0.054 0.000 1.232 94 N CA 0.797 53.786 53.050 -0.102 0.000 0.880 94 N CB 0.937 39.394 38.487 -0.050 0.000 1.076 94 N HN 0.090 nan 8.380 nan 0.000 0.458 95 T N -0.236 114.294 114.554 -0.040 0.000 2.975 95 T HA 0.204 4.555 4.350 0.001 0.000 0.261 95 T C 0.098 174.816 174.700 0.029 0.000 0.984 95 T CA -0.348 61.753 62.100 0.002 0.000 0.911 95 T CB -0.149 68.728 68.868 0.014 0.000 1.127 95 T HN 0.651 nan 8.240 nan 0.000 0.514 96 E N 1.830 122.044 120.200 0.023 0.000 2.381 96 E HA 0.233 4.583 4.350 0.001 0.000 0.286 96 E C -1.679 174.948 176.600 0.046 0.000 0.960 96 E CA -0.840 55.597 56.400 0.061 0.000 0.793 96 E CB 1.432 31.211 29.700 0.132 0.000 1.225 96 E HN 0.342 nan 8.360 nan 0.000 0.420 97 D N 3.956 124.390 120.400 0.056 0.000 2.382 97 D HA -0.056 4.584 4.640 0.001 0.000 0.240 97 D C 1.200 177.542 176.300 0.070 0.000 1.146 97 D CA -0.493 53.535 54.000 0.046 0.000 0.897 97 D CB 1.305 42.128 40.800 0.039 0.000 1.197 97 D HN 0.429 nan 8.370 nan 0.000 0.432 98 L N 2.364 123.610 121.223 0.039 0.000 2.043 98 L HA -0.239 4.101 4.340 0.001 0.000 0.212 98 L C 2.494 179.429 176.870 0.110 0.000 1.075 98 L CA 2.047 56.917 54.840 0.050 0.000 0.752 98 L CB -1.336 40.687 42.059 -0.060 0.000 0.891 98 L HN 0.662 nan 8.230 nan 0.000 0.432 99 S N -1.554 114.184 115.700 0.064 0.000 2.356 99 S HA -0.172 4.298 4.470 0.001 0.000 0.223 99 S C 2.068 176.723 174.600 0.093 0.000 1.032 99 S CA 1.546 59.783 58.200 0.061 0.000 1.005 99 S CB -0.314 62.905 63.200 0.032 0.000 0.867 99 S HN 0.670 nan 8.310 nan 0.000 0.449 100 S N 0.113 115.876 115.700 0.105 0.000 2.383 100 S HA -0.113 4.357 4.470 0.001 0.000 0.229 100 S C 1.563 176.263 174.600 0.167 0.000 1.030 100 S CA 1.445 59.712 58.200 0.112 0.000 1.002 100 S CB -0.648 62.610 63.200 0.097 0.000 0.829 100 S HN 0.716 nan 8.310 nan 0.000 0.467 101 Y N 2.189 122.531 120.300 0.070 0.000 2.145 101 Y HA -0.054 4.497 4.550 0.001 0.000 0.286 101 Y C 1.932 177.924 175.900 0.153 0.000 1.145 101 Y CA 1.176 59.346 58.100 0.116 0.000 1.148 101 Y CB -0.505 37.988 38.460 0.055 0.000 0.981 101 Y HN 0.127 nan 8.280 nan 0.000 0.507 102 L N -0.037 121.298 121.223 0.188 0.000 2.046 102 L HA -0.246 4.094 4.340 0.001 0.000 0.208 102 L C 2.418 179.309 176.870 0.034 0.000 1.077 102 L CA 1.681 56.559 54.840 0.063 0.000 0.747 102 L CB -0.497 41.610 42.059 0.080 0.000 0.896 102 L HN 0.136 nan 8.230 nan 0.000 0.432 103 K N -0.294 120.133 120.400 0.045 0.000 2.097 103 K HA -0.206 4.114 4.320 0.001 0.000 0.206 103 K C 2.232 178.827 176.600 -0.008 0.000 1.049 103 K CA 1.119 57.417 56.287 0.018 0.000 0.933 103 K CB -0.173 32.340 32.500 0.023 0.000 0.717 103 K HN 0.207 nan 8.250 nan 0.000 0.442 104 R N 0.518 121.013 120.500 -0.008 0.000 2.115 104 R HA -0.126 4.215 4.340 0.001 0.000 0.230 104 R C 1.157 177.322 176.300 -0.225 0.000 1.111 104 R CA 1.371 57.420 56.100 -0.085 0.000 0.976 104 R CB -0.030 30.236 30.300 -0.057 0.000 0.870 104 R HN 0.394 nan 8.270 nan 0.000 0.445 105 H N 0.158 119.092 119.070 -0.226 0.000 2.529 105 H HA 0.134 4.690 4.556 0.001 0.000 0.277 105 H C -0.078 175.170 175.328 -0.134 0.000 1.004 105 H CA -0.114 55.801 56.048 -0.222 0.000 1.167 105 H CB 0.267 29.827 29.762 -0.337 0.000 1.445 105 H HN 0.289 nan 8.280 nan 0.000 0.554 106 N N 1.226 119.914 118.700 -0.021 0.000 2.740 106 N HA -0.160 4.580 4.740 0.001 0.000 0.248 106 N C -0.650 174.859 175.510 -0.001 0.000 1.062 106 N CA 0.423 53.463 53.050 -0.017 0.000 0.704 106 N CB -0.930 37.539 38.487 -0.030 0.000 0.968 106 N HN 0.315 nan 8.380 nan 0.000 0.547 107 I N 0.763 121.338 120.570 0.007 0.000 2.359 107 I HA 0.251 4.421 4.170 0.001 0.000 0.294 107 I C 1.052 177.167 176.117 -0.004 0.000 0.987 107 I CA -0.633 60.668 61.300 0.002 0.000 1.225 107 I CB 1.462 39.464 38.000 0.003 0.000 1.366 107 I HN -0.269 nan 8.210 nan 0.000 0.466 108 V N 5.879 125.786 119.914 -0.011 0.000 2.455 108 V HA 0.564 4.685 4.120 0.001 0.000 0.273 108 V C 0.563 176.642 176.094 -0.026 0.000 1.045 108 V CA -0.166 62.124 62.300 -0.016 0.000 0.976 108 V CB 0.878 32.690 31.823 -0.019 0.000 0.993 108 V HN 0.939 nan 8.190 nan 0.000 0.475 109 A N 6.216 129.021 122.820 -0.025 0.000 2.498 109 A HA 0.900 5.220 4.320 0.001 0.000 0.298 109 A C -1.060 176.501 177.584 -0.039 0.000 1.075 109 A CA -0.575 51.440 52.037 -0.037 0.000 0.714 109 A CB 1.710 20.692 19.000 -0.030 0.000 1.299 109 A HN 0.805 nan 8.150 nan 0.000 0.407 110 I N 0.825 121.363 120.570 -0.054 0.000 2.582 110 I HA 0.771 4.942 4.170 0.001 0.000 0.292 110 I C -0.198 175.882 176.117 -0.062 0.000 1.066 110 I CA -0.651 60.620 61.300 -0.049 0.000 1.053 110 I CB 1.896 39.868 38.000 -0.046 0.000 1.241 110 I HN 0.942 nan 8.210 nan 0.000 0.421 111 A N 4.112 126.902 122.820 -0.050 0.000 2.387 111 A HA 0.684 5.004 4.320 0.001 0.000 0.298 111 A C -0.609 176.948 177.584 -0.045 0.000 1.165 111 A CA -0.232 51.767 52.037 -0.062 0.000 0.814 111 A CB 0.845 19.807 19.000 -0.063 0.000 1.357 111 A HN 0.832 nan 8.150 nan 0.000 0.443 112 D N -1.367 118.998 120.400 -0.058 0.000 2.775 112 D HA -0.159 4.481 4.640 0.001 0.000 0.235 112 D C -0.272 176.019 176.300 -0.014 0.000 1.120 112 D CA 1.702 55.677 54.000 -0.041 0.000 0.708 112 D CB -2.009 38.778 40.800 -0.022 0.000 1.084 112 D HN 0.882 nan 8.370 nan 0.000 0.434 113 I N -3.599 116.958 120.570 -0.022 0.000 2.846 113 I HA 0.509 4.679 4.170 0.001 0.000 0.307 113 I C 0.254 176.381 176.117 0.016 0.000 1.053 113 I CA -0.921 60.401 61.300 0.037 0.000 1.050 113 I CB 1.440 39.483 38.000 0.071 0.000 1.239 113 I HN -0.294 nan 8.210 nan 0.000 0.439 114 D N 2.903 123.364 120.400 0.102 0.000 2.541 114 D HA 0.018 4.658 4.640 0.001 0.000 0.231 114 D C 1.355 177.656 176.300 0.002 0.000 1.163 114 D CA 0.521 54.555 54.000 0.058 0.000 1.077 114 D CB 0.236 41.097 40.800 0.101 0.000 1.110 114 D HN 0.822 nan 8.370 nan 0.000 0.499 115 T N -0.125 114.368 114.554 -0.101 0.000 2.946 115 T HA -0.207 4.144 4.350 0.001 0.000 0.271 115 T C 1.828 176.426 174.700 -0.170 0.000 1.104 115 T CA 0.721 62.715 62.100 -0.175 0.000 1.114 115 T CB 0.064 68.828 68.868 -0.173 0.000 0.867 115 T HN 0.285 nan 8.240 nan 0.000 0.513 116 R N 1.278 121.703 120.500 -0.126 0.000 2.093 116 R HA 0.078 4.419 4.340 0.001 0.000 0.224 116 R C 2.610 178.834 176.300 -0.127 0.000 1.101 116 R CA 1.143 57.158 56.100 -0.141 0.000 0.979 116 R CB -0.160 30.075 30.300 -0.108 0.000 0.877 116 R HN 0.518 nan 8.270 nan 0.000 0.441 117 K N 0.454 120.828 120.400 -0.044 0.000 2.057 117 K HA -0.150 4.171 4.320 0.001 0.000 0.206 117 K C 2.011 178.633 176.600 0.036 0.000 1.050 117 K CA 1.178 57.479 56.287 0.023 0.000 0.935 117 K CB -0.152 32.419 32.500 0.118 0.000 0.715 117 K HN 0.156 nan 8.250 nan 0.000 0.439 118 L N 1.733 122.946 121.223 -0.016 0.000 2.017 118 L HA -0.113 4.227 4.340 0.001 0.000 0.208 118 L C 1.977 178.722 176.870 -0.209 0.000 1.073 118 L CA 2.072 56.801 54.840 -0.185 0.000 0.745 118 L CB -0.980 40.720 42.059 -0.598 0.000 0.894 118 L HN 0.186 nan 8.230 nan 0.000 0.432 119 T N -0.118 114.255 114.554 -0.303 0.000 2.708 119 T HA -0.153 4.198 4.350 0.001 0.000 0.266 119 T C 1.981 176.355 174.700 -0.544 0.000 1.037 119 T CA 1.499 63.259 62.100 -0.567 0.000 1.146 119 T CB -0.211 68.235 68.868 -0.705 0.000 0.865 119 T HN 0.349 nan 8.240 nan 0.000 0.435 120 R N 0.315 120.605 120.500 -0.350 0.000 2.127 120 R HA -0.031 4.309 4.340 0.001 0.000 0.238 120 R C 2.332 178.521 176.300 -0.185 0.000 1.134 120 R CA 0.855 56.795 56.100 -0.267 0.000 0.975 120 R CB -0.582 29.618 30.300 -0.168 0.000 0.865 120 R HN 0.263 nan 8.270 nan 0.000 0.447 121 L N 1.002 122.151 121.223 -0.122 0.000 2.027 121 L HA -0.100 4.241 4.340 0.001 0.000 0.206 121 L C 2.014 178.859 176.870 -0.043 0.000 1.074 121 L CA 1.591 56.404 54.840 -0.045 0.000 0.745 121 L CB -0.445 41.633 42.059 0.032 0.000 0.898 121 L HN 0.068 nan 8.230 nan 0.000 0.433 122 L N -0.593 120.596 121.223 -0.057 0.000 2.141 122 L HA -0.160 4.181 4.340 0.001 0.000 0.209 122 L C 2.776 179.621 176.870 -0.042 0.000 1.094 122 L CA 1.390 56.243 54.840 0.021 0.000 0.763 122 L CB -0.626 41.511 42.059 0.130 0.000 0.908 122 L HN 0.335 nan 8.230 nan 0.000 0.437 123 R N 0.163 120.502 120.500 -0.268 0.000 2.066 123 R HA -0.150 4.191 4.340 0.001 0.000 0.232 123 R C 2.135 178.345 176.300 -0.150 0.000 1.131 123 R CA 1.306 57.077 56.100 -0.547 0.000 0.955 123 R CB -0.007 29.912 30.300 -0.635 0.000 0.851 123 R HN 0.260 nan 8.270 nan 0.000 0.432 124 E N 0.818 120.961 120.200 -0.095 0.000 2.028 124 E HA -0.149 4.201 4.350 0.001 0.000 0.191 124 E C 1.763 178.390 176.600 0.045 0.000 0.988 124 E CA 1.403 57.797 56.400 -0.009 0.000 0.799 124 E CB 0.002 29.684 29.700 -0.030 0.000 0.755 124 E HN 0.254 nan 8.360 nan 0.000 0.447 125 K N -0.633 119.792 120.400 0.041 0.000 2.379 125 K HA 0.178 4.498 4.320 0.001 0.000 0.194 125 K C 0.286 176.941 176.600 0.092 0.000 1.031 125 K CA 0.507 56.829 56.287 0.059 0.000 1.037 125 K CB 0.904 33.429 32.500 0.042 0.000 0.824 125 K HN 0.244 nan 8.250 nan 0.000 0.516 126 G N 0.312 109.194 108.800 0.136 0.000 2.699 126 G HA2 -0.041 3.919 3.960 0.001 0.000 0.686 126 G HA3 -0.041 3.919 3.960 0.001 0.000 0.686 126 G C -0.440 174.547 174.900 0.145 0.000 1.301 126 G CA -0.811 44.398 45.100 0.181 0.000 0.816 126 G HN 0.286 nan 8.290 nan 0.000 0.595 127 A N 0.389 123.298 122.820 0.149 0.000 2.547 127 A HA 0.547 4.868 4.320 0.001 0.000 0.233 127 A C 0.695 178.323 177.584 0.075 0.000 1.067 127 A CA 1.370 53.470 52.037 0.104 0.000 0.763 127 A CB 0.277 19.319 19.000 0.070 0.000 1.007 127 A HN 1.012 nan 8.150 nan 0.000 0.506 128 Q N 0.232 120.067 119.800 0.058 0.000 2.418 128 Q HA 0.283 4.624 4.340 0.001 0.000 0.282 128 Q C -1.259 174.764 176.000 0.037 0.000 1.044 128 Q CA -1.071 54.766 55.803 0.056 0.000 0.813 128 Q CB 1.784 30.554 28.738 0.053 0.000 1.428 128 Q HN 0.836 nan 8.270 nan 0.000 0.402 129 N N -0.136 118.598 118.700 0.058 0.000 2.515 129 N HA 0.650 5.391 4.740 0.001 0.000 0.279 129 N C -0.460 175.029 175.510 -0.036 0.000 1.164 129 N CA 0.109 53.162 53.050 0.006 0.000 0.982 129 N CB 1.638 40.223 38.487 0.162 0.000 1.170 129 N HN 0.744 nan 8.380 nan 0.000 0.474 130 G N -1.185 107.543 108.800 -0.120 0.000 2.687 130 G HA2 0.529 4.490 3.960 0.001 0.000 0.291 130 G HA3 0.529 4.490 3.960 0.001 0.000 0.291 130 G C -1.693 173.146 174.900 -0.102 0.000 1.420 130 G CA -0.378 44.679 45.100 -0.071 0.000 0.796 130 G HN 0.665 nan 8.290 nan 0.000 0.485 131 C N 0.305 119.570 119.300 -0.058 0.000 2.701 131 C HA 0.772 5.233 4.460 0.001 0.000 0.336 131 C C -0.737 174.226 174.990 -0.045 0.000 1.123 131 C CA -0.736 58.248 59.018 -0.056 0.000 1.326 131 C CB -0.201 27.524 27.740 -0.024 0.000 1.833 131 C HN 0.638 nan 8.230 nan 0.000 0.473 132 I N 5.735 126.274 120.570 -0.051 0.000 2.392 132 I HA 0.507 4.678 4.170 0.001 0.000 0.295 132 I C -0.304 175.795 176.117 -0.030 0.000 0.985 132 I CA -0.403 60.870 61.300 -0.044 0.000 1.221 132 I CB 1.505 39.474 38.000 -0.053 0.000 1.366 132 I HN 0.541 nan 8.210 nan 0.000 0.467 133 I N 5.613 126.168 120.570 -0.024 0.000 2.418 133 I HA 0.506 4.676 4.170 0.001 0.000 0.287 133 I C -0.195 175.917 176.117 -0.009 0.000 1.008 133 I CA -0.405 60.887 61.300 -0.013 0.000 1.104 133 I CB 1.824 39.820 38.000 -0.006 0.000 1.264 133 I HN 0.582 nan 8.210 nan 0.000 0.438 134 A N 4.987 127.804 122.820 -0.006 0.000 2.304 134 A HA 0.962 5.282 4.320 0.001 0.000 0.314 134 A C -0.015 177.570 177.584 0.002 0.000 1.187 134 A CA -0.252 51.784 52.037 -0.002 0.000 0.810 134 A CB 1.037 20.033 19.000 -0.006 0.000 1.183 134 A HN 0.922 nan 8.150 nan 0.000 0.487 135 G N 0.932 109.736 108.800 0.007 0.000 2.317 135 G HA2 0.354 4.315 3.960 0.001 0.000 0.293 135 G HA3 0.354 4.315 3.960 0.001 0.000 0.293 135 G C -0.286 174.621 174.900 0.011 0.000 1.287 135 G CA -0.029 45.076 45.100 0.008 0.000 0.850 135 G HN 0.334 nan 8.290 nan 0.000 0.515 136 D N 0.151 120.557 120.400 0.010 0.000 2.137 136 D HA -0.099 4.542 4.640 0.001 0.000 0.189 136 D C 0.704 177.013 176.300 0.015 0.000 0.998 136 D CA 1.627 55.633 54.000 0.011 0.000 0.839 136 D CB -0.012 40.793 40.800 0.008 0.000 0.962 136 D HN 0.339 nan 8.370 nan 0.000 0.446 137 N N 0.601 119.311 118.700 0.016 0.000 2.573 137 N HA 0.306 5.046 4.740 0.001 0.000 0.262 137 N C -2.662 172.862 175.510 0.024 0.000 1.029 137 N CA -0.922 52.140 53.050 0.020 0.000 0.882 137 N CB 2.133 40.630 38.487 0.016 0.000 1.204 137 N HN -0.092 nan 8.380 nan 0.000 0.519 138 P HA 0.101 nan 4.420 nan 0.000 0.282 138 P C -0.813 176.507 177.300 0.034 0.000 1.274 138 P CA -0.257 62.860 63.100 0.029 0.000 0.770 138 P CB 0.648 32.364 31.700 0.027 0.000 0.867 139 D N 2.773 123.187 120.400 0.023 0.000 2.402 139 D HA 0.197 4.837 4.640 0.001 0.000 0.235 139 D C 1.245 177.557 176.300 0.021 0.000 1.226 139 D CA -0.153 53.861 54.000 0.023 0.000 0.918 139 D CB 0.552 41.363 40.800 0.018 0.000 1.043 139 D HN 0.282 nan 8.370 nan 0.000 0.506 140 A N 3.970 126.808 122.820 0.030 0.000 1.940 140 A HA -0.107 4.214 4.320 0.001 0.000 0.219 140 A C 2.110 179.704 177.584 0.016 0.000 1.176 140 A CA 1.821 53.871 52.037 0.022 0.000 0.631 140 A CB -0.456 18.571 19.000 0.045 0.000 0.814 140 A HN 0.612 nan 8.150 nan 0.000 0.446 141 A N -0.771 122.060 122.820 0.019 0.000 1.929 141 A HA 0.076 4.397 4.320 0.001 0.000 0.216 141 A C 2.080 179.674 177.584 0.017 0.000 1.176 141 A CA 1.567 53.614 52.037 0.016 0.000 0.628 141 A CB -0.480 18.529 19.000 0.015 0.000 0.816 141 A HN 0.668 nan 8.150 nan 0.000 0.444 142 L N -0.147 121.086 121.223 0.016 0.000 2.056 142 L HA 0.024 4.365 4.340 0.001 0.000 0.207 142 L C 2.602 179.482 176.870 0.018 0.000 1.078 142 L CA 2.109 56.959 54.840 0.017 0.000 0.749 142 L CB -1.006 41.062 42.059 0.016 0.000 0.901 142 L HN 0.319 nan 8.230 nan 0.000 0.433 143 A N -0.391 122.436 122.820 0.012 0.000 1.883 143 A HA -0.237 4.083 4.320 0.001 0.000 0.217 143 A C 2.278 179.871 177.584 0.014 0.000 1.186 143 A CA 2.100 54.142 52.037 0.007 0.000 0.624 143 A CB -1.140 17.857 19.000 -0.005 0.000 0.822 143 A HN 0.502 nan 8.150 nan 0.000 0.444 144 L N -0.050 121.182 121.223 0.015 0.000 2.046 144 L HA -0.158 4.183 4.340 0.001 0.000 0.208 144 L C 2.271 179.160 176.870 0.031 0.000 1.077 144 L CA 2.584 57.437 54.840 0.022 0.000 0.747 144 L CB -0.602 41.468 42.059 0.018 0.000 0.896 144 L HN 0.582 nan 8.230 nan 0.000 0.432 145 E N -0.411 119.807 120.200 0.029 0.000 2.051 145 E HA -0.274 4.076 4.350 0.001 0.000 0.192 145 E C 2.164 178.792 176.600 0.048 0.000 0.991 145 E CA 1.564 57.985 56.400 0.035 0.000 0.799 145 E CB 0.011 29.728 29.700 0.029 0.000 0.748 145 E HN 0.535 nan 8.360 nan 0.000 0.449 146 K N 0.145 120.573 120.400 0.047 0.000 2.009 146 K HA -0.150 4.171 4.320 0.001 0.000 0.210 146 K C 2.191 178.847 176.600 0.092 0.000 1.049 146 K CA 1.254 57.581 56.287 0.066 0.000 0.929 146 K CB -0.233 32.296 32.500 0.048 0.000 0.714 146 K HN 0.096 nan 8.250 nan 0.000 0.440 147 A N 1.646 124.504 122.820 0.063 0.000 1.908 147 A HA -0.208 4.112 4.320 0.001 0.000 0.218 147 A C 2.053 179.710 177.584 0.121 0.000 1.181 147 A CA 1.524 53.603 52.037 0.071 0.000 0.627 147 A CB -0.446 18.576 19.000 0.036 0.000 0.818 147 A HN 0.221 nan 8.150 nan 0.000 0.445 148 R N -0.937 119.617 120.500 0.090 0.000 2.148 148 R HA 0.012 4.352 4.340 0.001 0.000 0.223 148 R C 2.030 178.387 176.300 0.095 0.000 1.088 148 R CA 0.988 57.139 56.100 0.085 0.000 0.985 148 R CB -0.283 30.050 30.300 0.056 0.000 0.880 148 R HN 0.501 nan 8.270 nan 0.000 0.451 149 A N 0.453 123.335 122.820 0.103 0.000 2.251 149 A HA 0.033 4.353 4.320 0.001 0.000 0.209 149 A C 0.454 178.104 177.584 0.110 0.000 1.187 149 A CA -0.443 51.645 52.037 0.085 0.000 0.823 149 A CB -0.228 18.813 19.000 0.069 0.000 0.846 149 A HN 0.244 nan 8.150 nan 0.000 0.486 150 F N 1.252 121.215 119.950 0.022 0.000 2.538 150 F HA 0.263 4.790 4.527 0.001 0.000 0.371 150 F C -1.236 174.580 175.800 0.027 0.000 1.087 150 F CA -1.679 56.336 58.000 0.026 0.000 1.250 150 F CB 1.075 40.092 39.000 0.027 0.000 1.110 150 F HN 0.043 nan 8.300 nan 0.000 0.570 151 P HA 0.119 nan 4.420 nan 0.000 0.221 151 P C 0.108 177.154 177.300 -0.423 0.000 1.150 151 P CA 1.358 64.185 63.100 -0.454 0.000 0.800 151 P CB -0.152 31.312 31.700 -0.393 0.000 0.787 152 G N -1.245 107.088 108.800 -0.778 0.000 2.662 152 G HA2 -0.127 3.833 3.960 0.001 0.000 0.686 152 G HA3 -0.127 3.833 3.960 0.001 0.000 0.686 152 G C -0.228 174.651 174.900 -0.036 0.000 1.271 152 G CA -0.630 44.398 45.100 -0.121 0.000 0.816 152 G HN 0.082 nan 8.290 nan 0.000 0.608 153 L N 0.998 122.334 121.223 0.188 0.000 2.375 153 L HA 0.241 4.581 4.340 0.001 0.000 0.215 153 L C 1.690 178.716 176.870 0.261 0.000 1.108 153 L CA 0.607 55.583 54.840 0.226 0.000 0.830 153 L CB -0.767 41.459 42.059 0.278 0.000 0.959 153 L HN 0.675 nan 8.230 nan 0.000 0.457 154 N N -0.361 118.473 118.700 0.224 0.000 2.412 154 N HA 0.203 4.944 4.740 0.001 0.000 0.254 154 N C 1.206 176.787 175.510 0.118 0.000 1.232 154 N CA 0.804 54.013 53.050 0.265 0.000 0.880 154 N CB 0.292 38.876 38.487 0.162 0.000 1.076 154 N HN 0.323 nan 8.380 nan 0.000 0.458 155 G N 2.736 111.571 108.800 0.058 0.000 2.184 155 G HA2 -0.330 3.631 3.960 0.001 0.000 0.264 155 G HA3 -0.330 3.631 3.960 0.001 0.000 0.264 155 G C 0.156 175.033 174.900 -0.040 0.000 0.975 155 G CA 0.427 45.510 45.100 -0.027 0.000 0.642 155 G HN 0.596 nan 8.290 nan 0.000 0.536 156 M N 1.533 121.129 119.600 -0.007 0.000 2.188 156 M HA 0.498 4.979 4.480 0.001 0.000 0.357 156 M C -0.723 175.560 176.300 -0.028 0.000 1.204 156 M CA -0.699 54.598 55.300 -0.006 0.000 1.095 156 M CB 0.943 33.557 32.600 0.022 0.000 1.604 156 M HN 0.092 nan 8.290 nan 0.000 0.464 157 D N 5.314 125.704 120.400 -0.017 0.000 2.396 157 D HA 0.238 4.879 4.640 0.001 0.000 0.225 157 D C 0.048 176.370 176.300 0.038 0.000 1.121 157 D CA -0.173 53.820 54.000 -0.012 0.000 0.853 157 D CB 0.661 41.477 40.800 0.026 0.000 1.043 157 D HN 0.769 nan 8.370 nan 0.000 0.500 158 L N 3.137 124.385 121.223 0.041 0.000 2.513 158 L HA 0.221 4.561 4.340 0.001 0.000 0.222 158 L C 2.409 179.331 176.870 0.087 0.000 1.096 158 L CA 0.253 55.138 54.840 0.074 0.000 0.857 158 L CB -0.090 42.025 42.059 0.093 0.000 1.026 158 L HN 0.445 nan 8.230 nan 0.000 0.469 159 A N 1.914 124.784 122.820 0.083 0.000 1.917 159 A HA -0.260 4.060 4.320 0.001 0.000 0.219 159 A C 2.292 179.996 177.584 0.200 0.000 1.182 159 A CA 2.263 54.389 52.037 0.148 0.000 0.633 159 A CB -0.454 18.626 19.000 0.134 0.000 0.819 159 A HN 0.549 nan 8.150 nan 0.000 0.448 160 K N -0.978 119.536 120.400 0.190 0.000 2.439 160 K HA -0.038 4.282 4.320 0.001 0.000 0.197 160 K C 1.046 177.696 176.600 0.083 0.000 1.041 160 K CA 1.201 57.560 56.287 0.119 0.000 0.970 160 K CB -0.006 32.519 32.500 0.041 0.000 0.773 160 K HN 0.376 nan 8.250 nan 0.000 0.479 161 E N 1.288 121.545 120.200 0.095 0.000 2.170 161 E HA -0.073 4.278 4.350 0.001 0.000 0.191 161 E C 2.049 178.712 176.600 0.104 0.000 0.981 161 E CA 1.425 57.879 56.400 0.089 0.000 0.830 161 E CB 0.307 30.063 29.700 0.093 0.000 0.775 161 E HN 0.404 nan 8.360 nan 0.000 0.470 162 V N -1.628 118.351 119.914 0.109 0.000 3.578 162 V HA 0.203 4.324 4.120 0.001 0.000 0.290 162 V C 1.103 177.263 176.094 0.111 0.000 1.376 162 V CA -0.137 62.229 62.300 0.111 0.000 1.083 162 V CB 0.164 32.010 31.823 0.038 0.000 0.911 162 V HN -0.079 nan 8.190 nan 0.000 0.433 163 T N 1.460 116.085 114.554 0.118 0.000 2.860 163 T HA 0.231 4.582 4.350 0.001 0.000 0.299 163 T C 0.440 175.208 174.700 0.113 0.000 1.045 163 T CA 0.789 62.961 62.100 0.120 0.000 1.071 163 T CB 0.951 69.902 68.868 0.139 0.000 0.985 163 T HN 0.651 nan 8.240 nan 0.000 0.537 164 T N 2.046 116.680 114.554 0.134 0.000 2.926 164 T HA 0.411 4.761 4.350 0.001 0.000 0.307 164 T C 1.315 176.079 174.700 0.106 0.000 1.059 164 T CA -0.001 62.189 62.100 0.151 0.000 1.122 164 T CB 0.228 69.278 68.868 0.303 0.000 0.972 164 T HN 0.712 nan 8.240 nan 0.000 0.545 165 A N 3.905 126.774 122.820 0.083 0.000 1.872 165 A HA 0.152 4.472 4.320 0.001 0.000 0.214 165 A C 0.717 178.338 177.584 0.063 0.000 1.187 165 A CA 1.009 53.080 52.037 0.058 0.000 0.614 165 A CB -0.263 18.762 19.000 0.042 0.000 0.826 165 A HN 0.910 nan 8.150 nan 0.000 0.442 166 E N -1.113 119.141 120.200 0.089 0.000 2.288 166 E HA 0.685 5.036 4.350 0.001 0.000 0.268 166 E C -0.504 176.204 176.600 0.181 0.000 0.885 166 E CA -0.722 55.739 56.400 0.101 0.000 0.767 166 E CB 1.616 31.361 29.700 0.075 0.000 1.220 166 E HN 0.269 nan 8.360 nan 0.000 0.427 167 A N 1.919 124.816 122.820 0.128 0.000 2.483 167 A HA 0.433 4.754 4.320 0.001 0.000 0.238 167 A C -0.890 176.832 177.584 0.231 0.000 1.070 167 A CA 0.093 52.196 52.037 0.110 0.000 0.770 167 A CB -0.294 18.720 19.000 0.024 0.000 1.008 167 A HN 0.677 nan 8.150 nan 0.000 0.497 168 Y N -0.596 119.734 120.300 0.050 0.000 2.638 168 Y HA 0.691 5.242 4.550 0.001 0.000 0.335 168 Y C -0.293 175.680 175.900 0.122 0.000 1.155 168 Y CA -0.816 57.334 58.100 0.083 0.000 1.046 168 Y CB 0.662 39.181 38.460 0.097 0.000 1.303 168 Y HN 0.647 nan 8.280 nan 0.000 0.460 169 S N 2.344 118.169 115.700 0.208 0.000 2.554 169 S HA 0.524 4.995 4.470 0.001 0.000 0.278 169 S C -1.556 173.224 174.600 0.299 0.000 1.242 169 S CA -0.378 57.921 58.200 0.166 0.000 1.051 169 S CB 0.542 63.821 63.200 0.133 0.000 0.986 169 S HN 0.800 nan 8.310 nan 0.000 0.502 170 W N 4.725 126.046 121.300 0.034 0.000 2.715 170 W HA 0.398 5.058 4.660 0.001 0.000 0.331 170 W C -0.485 176.066 176.519 0.054 0.000 1.031 170 W CA -0.630 56.758 57.345 0.071 0.000 1.237 170 W CB 1.549 31.040 29.460 0.051 0.000 1.378 170 W HN 0.820 nan 8.180 nan 0.000 0.454 171 T N 0.991 115.478 114.554 -0.111 0.000 3.460 171 T HA 0.143 4.494 4.350 0.001 0.000 0.304 171 T C -0.256 174.362 174.700 -0.136 0.000 0.991 171 T CA -0.173 61.909 62.100 -0.029 0.000 0.975 171 T CB 0.280 69.135 68.868 -0.021 0.000 1.196 171 T HN 0.489 nan 8.240 nan 0.000 0.490 172 Q N 0.707 120.298 119.800 -0.349 0.000 2.256 172 Q HA 0.651 4.991 4.340 0.001 0.000 0.257 172 Q C 0.159 176.246 176.000 0.145 0.000 0.936 172 Q CA -0.704 54.998 55.803 -0.169 0.000 0.903 172 Q CB 1.464 29.996 28.738 -0.343 0.000 1.263 172 Q HN 0.471 nan 8.270 nan 0.000 0.440 173 G N 1.757 110.612 108.800 0.093 0.000 2.532 173 G HA2 0.303 4.264 3.960 0.001 0.000 0.291 173 G HA3 0.303 4.264 3.960 0.001 0.000 0.291 173 G C -0.571 174.411 174.900 0.137 0.000 1.349 173 G CA -0.571 44.597 45.100 0.114 0.000 1.038 173 G HN 0.647 nan 8.290 nan 0.000 0.518 174 S N -1.080 114.683 115.700 0.104 0.000 2.589 174 S HA 0.177 4.647 4.470 0.001 0.000 0.265 174 S C -0.413 174.291 174.600 0.172 0.000 1.342 174 S CA -0.282 58.003 58.200 0.141 0.000 1.005 174 S CB 0.609 63.865 63.200 0.093 0.000 0.909 174 S HN 0.493 nan 8.310 nan 0.000 0.555 175 W N 2.312 123.634 121.300 0.037 0.000 2.184 175 W HA 0.447 5.108 4.660 0.001 0.000 0.338 175 W C 0.100 176.640 176.519 0.035 0.000 1.257 175 W CA -0.267 57.101 57.345 0.038 0.000 1.243 175 W CB 0.468 29.953 29.460 0.042 0.000 1.122 175 W HN 0.610 nan 8.180 nan 0.000 0.585 176 T N 4.343 118.340 114.554 -0.928 0.000 2.912 176 T HA 0.217 4.568 4.350 0.001 0.000 0.299 176 T C 0.253 173.898 174.700 -1.758 0.000 1.052 176 T CA -0.786 60.689 62.100 -1.042 0.000 0.996 176 T CB 1.522 70.115 68.868 -0.458 0.000 1.070 176 T HN 0.699 nan 8.240 nan 0.000 0.465 177 L N 3.002 123.367 121.223 -1.430 0.000 1.997 177 L HA -0.059 4.282 4.340 0.001 0.000 0.216 177 L C 2.389 179.057 176.870 -0.336 0.000 1.074 177 L CA 2.476 56.895 54.840 -0.702 0.000 0.763 177 L CB -1.418 40.578 42.059 -0.105 0.000 0.890 177 L HN 0.960 nan 8.230 nan 0.000 0.434 178 T N -1.023 113.351 114.554 -0.301 0.000 2.770 178 T HA -0.002 4.348 4.350 0.001 0.000 0.263 178 T C 1.391 175.986 174.700 -0.175 0.000 1.039 178 T CA 1.300 63.298 62.100 -0.170 0.000 1.142 178 T CB -0.445 68.340 68.868 -0.138 0.000 0.868 178 T HN 0.586 nan 8.240 nan 0.000 0.435 179 G N -0.506 108.140 108.800 -0.256 0.000 2.986 179 G HA2 0.476 4.436 3.960 0.001 0.000 0.213 179 G HA3 0.476 4.436 3.960 0.001 0.000 0.213 179 G C 0.789 175.565 174.900 -0.207 0.000 1.156 179 G CA 0.436 45.424 45.100 -0.186 0.000 0.763 179 G HN 0.831 nan 8.290 nan 0.000 0.547 180 G N -0.107 108.446 108.800 -0.412 0.000 2.593 180 G HA2 -0.228 3.732 3.960 0.001 0.000 0.237 180 G HA3 -0.228 3.732 3.960 0.001 0.000 0.237 180 G C -0.207 174.600 174.900 -0.155 0.000 1.312 180 G CA -0.337 44.605 45.100 -0.264 0.000 0.896 180 G HN 0.557 nan 8.290 nan 0.000 0.574 181 L N 3.027 124.329 121.223 0.132 0.000 2.319 181 L HA 0.374 4.714 4.340 0.001 0.000 0.280 181 L C -1.043 175.855 176.870 0.046 0.000 1.099 181 L CA -1.502 53.427 54.840 0.147 0.000 0.828 181 L CB 1.028 43.202 42.059 0.191 0.000 1.150 181 L HN 0.529 nan 8.230 nan 0.000 0.442 182 P HA 0.047 nan 4.420 nan 0.000 0.272 182 P C -0.516 176.771 177.300 -0.021 0.000 1.240 182 P CA -0.438 62.655 63.100 -0.011 0.000 0.791 182 P CB 0.680 32.374 31.700 -0.010 0.000 0.978 183 E N -0.060 120.120 120.200 -0.033 0.000 2.398 183 E HA 0.295 4.646 4.350 0.001 0.000 0.263 183 E C -0.040 176.520 176.600 -0.067 0.000 1.046 183 E CA -0.473 55.899 56.400 -0.047 0.000 0.908 183 E CB 0.686 30.362 29.700 -0.040 0.000 0.963 183 E HN 0.508 nan 8.360 nan 0.000 0.431 184 A N 4.220 126.980 122.820 -0.100 0.000 2.511 184 A HA 0.061 4.381 4.320 0.001 0.000 0.242 184 A C 0.217 177.751 177.584 -0.083 0.000 1.069 184 A CA 0.158 52.117 52.037 -0.130 0.000 0.763 184 A CB 0.306 19.193 19.000 -0.187 0.000 1.001 184 A HN 0.543 nan 8.150 nan 0.000 0.498 185 K N 1.106 121.465 120.400 -0.067 0.000 2.132 185 K HA 0.213 4.534 4.320 0.001 0.000 0.240 185 K C -0.341 176.233 176.600 -0.043 0.000 1.036 185 K CA -0.129 56.131 56.287 -0.046 0.000 0.888 185 K CB 0.429 32.911 32.500 -0.031 0.000 1.071 185 K HN 0.620 nan 8.250 nan 0.000 0.502 186 K N 1.349 121.727 120.400 -0.037 0.000 2.156 186 K HA 0.055 4.375 4.320 0.001 0.000 0.271 186 K C 0.746 177.327 176.600 -0.032 0.000 0.995 186 K CA -0.130 56.136 56.287 -0.034 0.000 0.890 186 K CB 1.263 33.743 32.500 -0.033 0.000 1.073 186 K HN 0.459 nan 8.250 nan 0.000 0.454 187 E N 1.581 121.764 120.200 -0.028 0.000 2.136 187 E HA -0.281 4.070 4.350 0.001 0.000 0.202 187 E C 0.760 177.336 176.600 -0.039 0.000 1.019 187 E CA 1.973 58.355 56.400 -0.029 0.000 0.819 187 E CB 0.108 29.787 29.700 -0.035 0.000 0.739 187 E HN 0.634 nan 8.360 nan 0.000 0.458 188 D N -0.175 120.200 120.400 -0.042 0.000 2.378 188 D HA -0.131 4.509 4.640 0.001 0.000 0.227 188 D C 0.691 176.956 176.300 -0.058 0.000 1.012 188 D CA 0.582 54.553 54.000 -0.048 0.000 0.905 188 D CB -0.163 40.612 40.800 -0.041 0.000 0.895 188 D HN 0.346 nan 8.370 nan 0.000 0.532 189 E N -0.052 120.114 120.200 -0.056 0.000 2.474 189 E HA 0.196 4.546 4.350 0.001 0.000 0.195 189 E C 0.027 176.575 176.600 -0.086 0.000 1.039 189 E CA -0.026 56.336 56.400 -0.064 0.000 0.881 189 E CB 0.520 30.190 29.700 -0.049 0.000 0.970 189 E HN 0.270 nan 8.360 nan 0.000 0.486 190 L N 1.404 122.572 121.223 -0.091 0.000 2.372 190 L HA 0.305 4.646 4.340 0.001 0.000 0.274 190 L C -1.912 174.848 176.870 -0.184 0.000 0.988 190 L CA -1.738 53.025 54.840 -0.127 0.000 0.833 190 L CB 1.747 43.779 42.059 -0.045 0.000 1.236 190 L HN -0.175 nan 8.230 nan 0.000 0.410 191 P HA -0.012 nan 4.420 nan 0.000 0.222 191 P C -0.007 177.100 177.300 -0.323 0.000 1.153 191 P CA 0.965 63.790 63.100 -0.459 0.000 0.798 191 P CB 0.165 31.379 31.700 -0.810 0.000 0.796 192 F N -0.861 119.113 119.950 0.040 0.000 2.425 192 F HA 0.421 4.948 4.527 0.001 0.000 0.331 192 F C 0.982 176.861 175.800 0.131 0.000 1.085 192 F CA -1.130 56.905 58.000 0.058 0.000 1.028 192 F CB 1.135 40.139 39.000 0.006 0.000 1.177 192 F HN -0.152 nan 8.300 nan 0.000 0.487 193 H N 2.052 121.255 119.070 0.221 0.000 2.587 193 H HA 0.626 5.183 4.556 0.001 0.000 0.325 193 H C -1.728 173.673 175.328 0.120 0.000 1.012 193 H CA -0.602 55.526 56.048 0.134 0.000 1.213 193 H CB 1.509 31.329 29.762 0.098 0.000 1.431 193 H HN 0.480 nan 8.280 nan 0.000 0.492 194 V N 5.902 125.727 119.914 -0.147 0.000 2.628 194 V HA 0.223 4.343 4.120 0.001 0.000 0.306 194 V C -0.289 175.641 176.094 -0.273 0.000 1.045 194 V CA -0.819 61.383 62.300 -0.164 0.000 0.905 194 V CB 2.042 33.920 31.823 0.091 0.000 0.997 194 V HN 0.513 nan 8.190 nan 0.000 0.436 195 V N 3.640 123.421 119.914 -0.221 0.000 2.370 195 V HA 0.770 4.891 4.120 0.001 0.000 0.283 195 V C 0.286 176.327 176.094 -0.089 0.000 1.023 195 V CA -0.372 61.809 62.300 -0.198 0.000 0.857 195 V CB 1.413 33.105 31.823 -0.217 0.000 0.985 195 V HN 0.991 nan 8.190 nan 0.000 0.443 196 A N 4.704 127.458 122.820 -0.110 0.000 2.318 196 A HA 0.749 5.070 4.320 0.001 0.000 0.317 196 A C -1.160 176.276 177.584 -0.247 0.000 1.159 196 A CA -0.488 51.525 52.037 -0.039 0.000 0.799 196 A CB 0.564 19.623 19.000 0.099 0.000 1.194 196 A HN 0.703 nan 8.150 nan 0.000 0.479 197 Y N 1.657 121.719 120.300 -0.398 0.000 2.436 197 Y HA 0.166 4.716 4.550 0.001 0.000 0.343 197 Y C 0.598 175.958 175.900 -0.900 0.000 1.008 197 Y CA 0.350 58.023 58.100 -0.712 0.000 1.241 197 Y CB 0.867 38.668 38.460 -1.098 0.000 1.153 197 Y HN 0.711 nan 8.280 nan 0.000 0.521 198 D N 4.053 124.164 120.400 -0.481 0.000 2.435 198 D HA 0.038 4.679 4.640 0.001 0.000 0.230 198 D C -0.467 175.730 176.300 -0.171 0.000 1.215 198 D CA 0.142 53.984 54.000 -0.264 0.000 0.947 198 D CB -0.204 40.547 40.800 -0.081 0.000 1.048 198 D HN 0.299 nan 8.370 nan 0.000 0.512 199 F N 1.118 121.096 119.950 0.047 0.000 2.639 199 F HA 0.351 4.878 4.527 0.001 0.000 0.300 199 F C 1.741 177.540 175.800 -0.001 0.000 1.109 199 F CA -0.411 57.606 58.000 0.029 0.000 1.335 199 F CB 0.227 39.208 39.000 -0.032 0.000 1.014 199 F HN 0.494 nan 8.300 nan 0.000 0.537 200 G N 0.518 109.384 108.800 0.110 0.000 2.468 200 G HA2 0.125 4.086 3.960 0.001 0.000 0.143 200 G HA3 0.125 4.086 3.960 0.001 0.000 0.143 200 G C 0.044 174.951 174.900 0.011 0.000 1.065 200 G CA -0.550 44.564 45.100 0.023 0.000 0.776 200 G HN 0.549 nan 8.290 nan 0.000 0.486 201 A N 0.278 123.112 122.820 0.023 0.000 2.520 201 A HA 0.579 4.899 4.320 0.001 0.000 0.245 201 A C 0.758 178.348 177.584 0.010 0.000 1.072 201 A CA 0.494 52.545 52.037 0.025 0.000 0.761 201 A CB 0.354 19.351 19.000 -0.005 0.000 1.004 201 A HN 0.492 nan 8.150 nan 0.000 0.499 202 K N 1.682 122.101 120.400 0.032 0.000 2.276 202 K HA 0.184 4.504 4.320 0.001 0.000 0.283 202 K C 0.994 177.564 176.600 -0.051 0.000 1.044 202 K CA -0.421 55.883 56.287 0.028 0.000 0.944 202 K CB 0.957 33.504 32.500 0.078 0.000 1.012 202 K HN 0.721 nan 8.250 nan 0.000 0.472 203 R N 1.481 121.949 120.500 -0.054 0.000 2.139 203 R HA -0.230 4.111 4.340 0.001 0.000 0.243 203 R C 1.510 177.757 176.300 -0.090 0.000 1.145 203 R CA 1.560 57.573 56.100 -0.145 0.000 0.976 203 R CB -0.297 30.043 30.300 0.068 0.000 0.866 203 R HN 0.550 nan 8.270 nan 0.000 0.449 204 N N 0.802 119.502 118.700 0.001 0.000 2.309 204 N HA -0.060 4.680 4.740 0.001 0.000 0.182 204 N C 1.569 177.063 175.510 -0.027 0.000 1.018 204 N CA 0.775 53.836 53.050 0.018 0.000 0.876 204 N CB 0.005 38.521 38.487 0.048 0.000 0.972 204 N HN 0.170 nan 8.380 nan 0.000 0.434 205 I N 0.153 120.706 120.570 -0.029 0.000 2.142 205 I HA -0.287 3.883 4.170 0.001 0.000 0.240 205 I C 1.872 177.870 176.117 -0.198 0.000 1.078 205 I CA 0.885 62.161 61.300 -0.040 0.000 1.343 205 I CB -0.265 37.706 38.000 -0.048 0.000 1.046 205 I HN 0.170 nan 8.210 nan 0.000 0.405 206 L N 0.043 121.075 121.223 -0.318 0.000 2.042 206 L HA -0.240 4.101 4.340 0.001 0.000 0.210 206 L C 2.756 179.542 176.870 -0.141 0.000 1.076 206 L CA 1.581 56.147 54.840 -0.456 0.000 0.749 206 L CB -0.821 40.467 42.059 -1.284 0.000 0.893 206 L HN 0.211 nan 8.230 nan 0.000 0.432 207 R N -0.347 120.156 120.500 0.005 0.000 2.081 207 R HA -0.138 4.202 4.340 0.001 0.000 0.235 207 R C 2.375 178.679 176.300 0.008 0.000 1.131 207 R CA 1.506 57.709 56.100 0.171 0.000 0.960 207 R CB -0.267 30.154 30.300 0.201 0.000 0.856 207 R HN 0.317 nan 8.270 nan 0.000 0.436 208 M N 0.148 119.654 119.600 -0.156 0.000 2.175 208 M HA -0.145 4.336 4.480 0.001 0.000 0.264 208 M C 2.084 178.148 176.300 -0.393 0.000 1.063 208 M CA 1.503 56.579 55.300 -0.374 0.000 1.119 208 M CB -0.086 32.087 32.600 -0.710 0.000 1.377 208 M HN 0.147 nan 8.290 nan 0.000 0.415 209 L N -1.009 120.044 121.223 -0.284 0.000 2.056 209 L HA -0.165 4.176 4.340 0.001 0.000 0.207 209 L C 2.362 179.239 176.870 0.011 0.000 1.078 209 L CA 0.719 55.506 54.840 -0.088 0.000 0.749 209 L CB -0.612 41.446 42.059 -0.002 0.000 0.901 209 L HN 0.096 nan 8.230 nan 0.000 0.433 210 V N -0.204 119.735 119.914 0.041 0.000 2.343 210 V HA -0.294 3.826 4.120 0.001 0.000 0.247 210 V C 1.998 178.117 176.094 0.043 0.000 1.051 210 V CA 1.829 64.187 62.300 0.096 0.000 1.036 210 V CB -0.509 31.425 31.823 0.185 0.000 0.654 210 V HN 0.437 nan 8.190 nan 0.000 0.451 211 D N 0.033 120.431 120.400 -0.003 0.000 2.263 211 D HA -0.122 4.518 4.640 0.001 0.000 0.208 211 D C 2.129 178.421 176.300 -0.013 0.000 0.971 211 D CA 0.978 54.965 54.000 -0.022 0.000 0.867 211 D CB -0.190 40.571 40.800 -0.064 0.000 0.929 211 D HN 0.444 nan 8.370 nan 0.000 0.492 212 R N -0.874 119.626 120.500 0.000 0.000 2.388 212 R HA 0.305 4.645 4.340 0.001 0.000 0.247 212 R C 1.199 177.588 176.300 0.149 0.000 0.931 212 R CA 0.456 56.594 56.100 0.063 0.000 1.082 212 R CB 0.708 31.046 30.300 0.064 0.000 1.135 212 R HN 0.114 nan 8.270 nan 0.000 0.525 213 G N 0.108 108.955 108.800 0.079 0.000 2.201 213 G HA2 -0.239 3.722 3.960 0.001 0.000 0.212 213 G HA3 -0.239 3.722 3.960 0.001 0.000 0.212 213 G C 0.156 175.076 174.900 0.034 0.000 0.994 213 G CA -0.479 44.605 45.100 -0.028 0.000 0.644 213 G HN 0.321 nan 8.290 nan 0.000 0.508 214 C N 2.489 121.907 119.300 0.195 0.000 2.435 214 C HA 0.704 5.165 4.460 0.001 0.000 0.375 214 C C 0.950 176.041 174.990 0.168 0.000 1.281 214 C CA -0.807 58.346 59.018 0.224 0.000 1.963 214 C CB 0.109 27.985 27.740 0.228 0.000 2.490 214 C HN 0.687 nan 8.230 nan 0.000 0.557 215 R N 3.026 123.639 120.500 0.187 0.000 2.368 215 R HA 0.814 5.155 4.340 0.001 0.000 0.302 215 R C -1.387 175.072 176.300 0.265 0.000 1.002 215 R CA -0.434 55.782 56.100 0.193 0.000 0.929 215 R CB 0.496 30.878 30.300 0.137 0.000 1.073 215 R HN 0.659 nan 8.270 nan 0.000 0.464 216 L N 1.612 122.979 121.223 0.239 0.000 2.333 216 L HA 0.523 4.863 4.340 0.001 0.000 0.269 216 L C -0.371 176.590 176.870 0.153 0.000 1.010 216 L CA -1.061 53.888 54.840 0.182 0.000 0.818 216 L CB 2.595 44.731 42.059 0.129 0.000 1.306 216 L HN 0.704 nan 8.230 nan 0.000 0.430 217 T N 2.912 117.502 114.554 0.060 0.000 2.912 217 T HA 0.467 4.818 4.350 0.001 0.000 0.326 217 T C -0.250 174.342 174.700 -0.180 0.000 1.080 217 T CA -0.389 61.709 62.100 -0.004 0.000 1.000 217 T CB 0.521 69.460 68.868 0.117 0.000 1.008 217 T HN 0.141 nan 8.240 nan 0.000 0.473 218 I N 4.746 125.099 120.570 -0.361 0.000 2.352 218 I HA 0.346 4.516 4.170 0.001 0.000 0.290 218 I C 0.633 176.518 176.117 -0.387 0.000 1.036 218 I CA -0.988 60.006 61.300 -0.510 0.000 1.336 218 I CB 0.278 37.609 38.000 -1.115 0.000 1.407 218 I HN 0.370 nan 8.210 nan 0.000 0.497 219 V N 5.545 125.249 119.914 -0.350 0.000 2.815 219 V HA 0.702 4.823 4.120 0.001 0.000 0.314 219 V C -2.689 173.252 176.094 -0.255 0.000 1.064 219 V CA -2.601 59.507 62.300 -0.319 0.000 0.952 219 V CB 1.741 33.267 31.823 -0.495 0.000 1.020 219 V HN 0.421 nan 8.190 nan 0.000 0.439 220 P HA 0.201 nan 4.420 nan 0.000 0.269 220 P C 0.853 178.185 177.300 0.054 0.000 1.209 220 P CA 0.707 63.801 63.100 -0.011 0.000 0.776 220 P CB 1.032 32.742 31.700 0.018 0.000 0.876 221 A N 3.717 126.649 122.820 0.187 0.000 1.927 221 A HA -0.294 4.026 4.320 0.001 0.000 0.220 221 A C 1.724 179.687 177.584 0.632 0.000 1.185 221 A CA 2.019 54.376 52.037 0.533 0.000 0.639 221 A CB -1.179 18.185 19.000 0.606 0.000 0.820 221 A HN 0.628 nan 8.150 nan 0.000 0.451 222 Q N -0.201 119.728 119.800 0.215 0.000 2.435 222 Q HA 0.082 4.423 4.340 0.001 0.000 0.207 222 Q C 0.400 176.522 176.000 0.205 0.000 0.956 222 Q CA 0.603 56.448 55.803 0.069 0.000 0.917 222 Q CB -0.470 28.095 28.738 -0.287 0.000 0.997 222 Q HN 0.491 nan 8.270 nan 0.000 0.497 223 T N 1.981 116.677 114.554 0.237 0.000 2.891 223 T HA 0.039 4.390 4.350 0.001 0.000 0.296 223 T C 0.368 175.252 174.700 0.306 0.000 1.025 223 T CA 0.216 62.428 62.100 0.186 0.000 1.149 223 T CB 0.282 69.151 68.868 0.001 0.000 1.007 223 T HN 0.421 nan 8.240 nan 0.000 0.528 224 S N 2.505 118.312 115.700 0.179 0.000 2.585 224 S HA 0.424 4.894 4.470 0.001 0.000 0.273 224 S C 1.675 176.378 174.600 0.172 0.000 1.339 224 S CA -0.533 57.750 58.200 0.139 0.000 1.028 224 S CB 1.064 64.305 63.200 0.069 0.000 0.906 224 S HN 0.778 nan 8.310 nan 0.000 0.528 225 A N 1.864 124.701 122.820 0.028 0.000 1.940 225 A HA -0.087 4.234 4.320 0.001 0.000 0.219 225 A C 2.001 179.650 177.584 0.109 0.000 1.176 225 A CA 1.812 53.795 52.037 -0.088 0.000 0.631 225 A CB -1.107 17.539 19.000 -0.590 0.000 0.814 225 A HN 0.899 nan 8.150 nan 0.000 0.446 226 E N 0.740 120.973 120.200 0.054 0.000 2.033 226 E HA -0.184 4.167 4.350 0.001 0.000 0.199 226 E C 1.636 178.298 176.600 0.104 0.000 1.011 226 E CA 1.635 58.078 56.400 0.071 0.000 0.815 226 E CB -0.334 29.390 29.700 0.041 0.000 0.755 226 E HN 0.573 nan 8.360 nan 0.000 0.451 227 D N -0.197 120.264 120.400 0.101 0.000 2.178 227 D HA -0.110 4.531 4.640 0.001 0.000 0.201 227 D C 1.961 178.332 176.300 0.119 0.000 0.980 227 D CA 0.655 54.711 54.000 0.094 0.000 0.842 227 D CB -0.088 40.755 40.800 0.072 0.000 0.948 227 D HN 0.030 nan 8.370 nan 0.000 0.472 228 V N 1.247 121.272 119.914 0.185 0.000 2.255 228 V HA -0.185 3.936 4.120 0.001 0.000 0.243 228 V C 2.695 178.906 176.094 0.194 0.000 1.038 228 V CA 0.940 63.364 62.300 0.207 0.000 1.008 228 V CB -0.459 31.598 31.823 0.390 0.000 0.645 228 V HN 0.202 nan 8.190 nan 0.000 0.449 229 L N -0.196 121.184 121.223 0.262 0.000 2.197 229 L HA -0.272 4.068 4.340 0.001 0.000 0.215 229 L C 2.560 179.517 176.870 0.144 0.000 1.095 229 L CA 1.647 56.612 54.840 0.208 0.000 0.764 229 L CB -0.688 41.496 42.059 0.209 0.000 0.897 229 L HN 0.398 nan 8.230 nan 0.000 0.436 230 K N 0.128 120.604 120.400 0.127 0.000 2.211 230 K HA -0.127 4.194 4.320 0.001 0.000 0.203 230 K C 1.801 178.463 176.600 0.102 0.000 1.050 230 K CA 1.243 57.590 56.287 0.100 0.000 0.945 230 K CB -0.061 32.489 32.500 0.084 0.000 0.732 230 K HN 0.504 nan 8.250 nan 0.000 0.451 231 M N -0.537 119.133 119.600 0.117 0.000 2.495 231 M HA 0.166 4.646 4.480 0.001 0.000 0.237 231 M C -0.288 176.119 176.300 0.178 0.000 1.131 231 M CA -0.009 55.375 55.300 0.140 0.000 1.032 231 M CB -0.449 32.250 32.600 0.166 0.000 1.513 231 M HN -0.110 nan 8.290 nan 0.000 0.488 232 N N 2.464 121.254 118.700 0.150 0.000 2.641 232 N HA -0.071 4.670 4.740 0.001 0.000 0.267 232 N C -2.642 172.983 175.510 0.193 0.000 1.087 232 N CA 0.244 53.392 53.050 0.163 0.000 0.731 232 N CB -0.401 38.174 38.487 0.147 0.000 0.886 232 N HN 0.352 nan 8.380 nan 0.000 0.547 233 P HA 0.191 nan 4.420 nan 0.000 0.274 233 P C 0.024 177.368 177.300 0.073 0.000 1.231 233 P CA -0.122 62.976 63.100 -0.003 0.000 0.790 233 P CB 0.741 32.366 31.700 -0.125 0.000 0.951 234 D N 0.015 120.450 120.400 0.059 0.000 2.289 234 D HA 0.153 4.793 4.640 0.001 0.000 0.207 234 D C 1.084 177.344 176.300 -0.067 0.000 0.966 234 D CA 1.066 55.137 54.000 0.119 0.000 0.868 234 D CB 0.220 41.106 40.800 0.143 0.000 0.943 234 D HN 0.605 nan 8.370 nan 0.000 0.514 235 G N -0.316 108.418 108.800 -0.110 0.000 2.547 235 G HA2 0.530 4.490 3.960 0.001 0.000 0.291 235 G HA3 0.530 4.490 3.960 0.001 0.000 0.291 235 G C -1.718 173.200 174.900 0.029 0.000 1.471 235 G CA -0.748 44.302 45.100 -0.084 0.000 0.798 235 G HN -0.013 nan 8.290 nan 0.000 0.504 236 I N 0.572 121.197 120.570 0.091 0.000 2.436 236 I HA 0.482 4.652 4.170 0.001 0.000 0.289 236 I C -1.154 175.014 176.117 0.085 0.000 1.010 236 I CA -0.709 60.569 61.300 -0.037 0.000 1.098 236 I CB 2.108 39.853 38.000 -0.426 0.000 1.266 236 I HN 0.433 nan 8.210 nan 0.000 0.434 237 F N 7.399 127.318 119.950 -0.052 0.000 2.458 237 F HA 0.641 5.169 4.527 0.001 0.000 0.336 237 F C -1.125 174.584 175.800 -0.152 0.000 1.114 237 F CA -0.784 57.116 58.000 -0.167 0.000 0.987 237 F CB 1.090 40.025 39.000 -0.109 0.000 1.130 237 F HN 0.172 nan 8.300 nan 0.000 0.458 238 L N 6.542 127.005 121.223 -1.267 0.000 2.277 238 L HA 0.397 4.738 4.340 0.001 0.000 0.284 238 L C 0.321 176.414 176.870 -1.295 0.000 1.028 238 L CA -0.745 53.583 54.840 -0.853 0.000 0.835 238 L CB 0.880 42.709 42.059 -0.383 0.000 1.215 238 L HN 0.727 nan 8.230 nan 0.000 0.425 239 S N 2.101 117.308 115.700 -0.821 0.000 2.606 239 S HA 0.218 4.688 4.470 0.001 0.000 0.257 239 S C 0.253 174.799 174.600 -0.090 0.000 1.327 239 S CA -0.823 57.189 58.200 -0.313 0.000 0.984 239 S CB 0.690 63.895 63.200 0.008 0.000 0.941 239 S HN 0.712 nan 8.310 nan 0.000 0.576 240 N N 0.462 119.156 118.700 -0.010 0.000 2.327 240 N HA 0.586 5.326 4.740 0.001 0.000 0.257 240 N C 0.194 175.740 175.510 0.061 0.000 1.281 240 N CA -0.046 53.002 53.050 -0.003 0.000 0.942 240 N CB 0.177 38.722 38.487 0.098 0.000 1.199 240 N HN 1.102 nan 8.380 nan 0.000 0.532 241 G N -1.665 107.157 108.800 0.037 0.000 2.328 241 G HA2 0.342 4.302 3.960 0.001 0.000 0.295 241 G HA3 0.342 4.302 3.960 0.001 0.000 0.295 241 G C -3.361 171.543 174.900 0.006 0.000 1.413 241 G CA -0.858 44.261 45.100 0.032 0.000 0.817 241 G HN 0.548 nan 8.290 nan 0.000 0.546 242 P HA 0.601 nan 4.420 nan 0.000 0.278 242 P C 0.802 178.134 177.300 0.053 0.000 1.266 242 P CA 1.063 64.187 63.100 0.040 0.000 0.807 242 P CB 1.276 33.010 31.700 0.057 0.000 1.094 243 G N 0.242 109.114 108.800 0.121 0.000 2.741 243 G HA2 -0.166 3.795 3.960 0.001 0.000 0.222 243 G HA3 -0.166 3.795 3.960 0.001 0.000 0.222 243 G C -0.884 173.995 174.900 -0.035 0.000 1.364 243 G CA -0.376 44.790 45.100 0.111 0.000 0.866 243 G HN 0.682 nan 8.290 nan 0.000 0.555 244 D N 0.738 120.955 120.400 -0.304 0.000 2.350 244 D HA 0.427 5.068 4.640 0.001 0.000 0.249 244 D C -0.285 175.638 176.300 -0.630 0.000 1.119 244 D CA -1.467 51.948 54.000 -0.976 0.000 0.886 244 D CB 1.514 41.898 40.800 -0.694 0.000 1.195 244 D HN 0.074 nan 8.370 nan 0.000 0.437 245 P HA -0.037 nan 4.420 nan 0.000 0.219 245 P C 1.084 178.108 177.300 -0.461 0.000 1.154 245 P CA 0.815 63.612 63.100 -0.505 0.000 0.826 245 P CB 0.105 31.532 31.700 -0.455 0.000 0.795 246 A N 1.867 124.426 122.820 -0.436 0.000 1.909 246 A HA -0.175 4.146 4.320 0.001 0.000 0.221 246 A C -0.146 177.267 177.584 -0.284 0.000 1.223 246 A CA 2.694 54.534 52.037 -0.328 0.000 0.658 246 A CB -2.537 16.298 19.000 -0.276 0.000 0.831 246 A HN 0.273 nan 8.150 nan 0.000 0.462 247 P HA 0.068 nan 4.420 nan 0.000 0.242 247 P C -0.134 177.019 177.300 -0.245 0.000 1.197 247 P CA 0.327 63.309 63.100 -0.196 0.000 0.765 247 P CB -0.599 31.017 31.700 -0.139 0.000 0.936 248 C N 2.209 121.257 119.300 -0.419 0.000 3.089 248 C HA 0.060 4.520 4.460 0.001 0.000 0.548 248 C C 1.915 176.395 174.990 -0.851 0.000 1.205 248 C CA -0.533 58.013 59.018 -0.787 0.000 1.398 248 C CB -2.007 25.174 27.740 -0.931 0.000 1.764 248 C HN 0.368 nan 8.230 nan 0.000 0.638 249 D N 1.439 121.579 120.400 -0.433 0.000 2.170 249 D HA -0.314 4.326 4.640 0.001 0.000 0.193 249 D C 1.424 177.595 176.300 -0.216 0.000 1.004 249 D CA 2.119 55.970 54.000 -0.248 0.000 0.860 249 D CB -0.750 39.998 40.800 -0.088 0.000 0.931 249 D HN 0.682 nan 8.370 nan 0.000 0.448 250 Y N 0.126 120.369 120.300 -0.096 0.000 2.128 250 Y HA 0.048 4.598 4.550 0.001 0.000 0.284 250 Y C 2.852 178.691 175.900 -0.102 0.000 1.154 250 Y CA 1.008 59.066 58.100 -0.070 0.000 1.149 250 Y CB -1.161 37.291 38.460 -0.014 0.000 0.976 250 Y HN 0.108 nan 8.280 nan 0.000 0.505 251 A N 1.742 124.318 122.820 -0.407 0.000 1.858 251 A HA -0.117 4.204 4.320 0.001 0.000 0.216 251 A C 2.295 179.662 177.584 -0.361 0.000 1.190 251 A CA 2.025 53.840 52.037 -0.370 0.000 0.617 251 A CB -1.193 17.366 19.000 -0.735 0.000 0.827 251 A HN 0.579 nan 8.150 nan 0.000 0.443 252 I N -0.578 119.752 120.570 -0.400 0.000 2.264 252 I HA -0.239 3.931 4.170 0.001 0.000 0.248 252 I C 2.576 178.549 176.117 -0.238 0.000 1.111 252 I CA 1.740 62.855 61.300 -0.307 0.000 1.382 252 I CB -0.861 36.964 38.000 -0.292 0.000 1.060 252 I HN 0.265 nan 8.210 nan 0.000 0.418 253 T N 0.786 115.212 114.554 -0.213 0.000 2.701 253 T HA -0.125 4.225 4.350 0.001 0.000 0.263 253 T C 2.088 176.650 174.700 -0.230 0.000 1.040 253 T CA 1.630 63.627 62.100 -0.173 0.000 1.147 253 T CB -0.233 68.569 68.868 -0.111 0.000 0.865 253 T HN 0.489 nan 8.240 nan 0.000 0.426 254 A N 0.826 123.487 122.820 -0.265 0.000 1.933 254 A HA -0.036 4.284 4.320 0.001 0.000 0.218 254 A C 2.256 179.382 177.584 -0.763 0.000 1.175 254 A CA 1.283 53.031 52.037 -0.482 0.000 0.628 254 A CB -0.824 17.953 19.000 -0.372 0.000 0.814 254 A HN 0.542 nan 8.150 nan 0.000 0.444 255 I N -0.618 119.699 120.570 -0.422 0.000 2.163 255 I HA -0.354 3.816 4.170 0.001 0.000 0.243 255 I C 2.793 178.817 176.117 -0.156 0.000 1.085 255 I CA 1.735 62.932 61.300 -0.173 0.000 1.347 255 I CB -0.372 37.564 38.000 -0.107 0.000 1.044 255 I HN 0.435 nan 8.210 nan 0.000 0.408 256 Q N 0.290 119.976 119.800 -0.189 0.000 2.152 256 Q HA -0.278 4.062 4.340 0.001 0.000 0.206 256 Q C 2.166 178.088 176.000 -0.130 0.000 0.985 256 Q CA 1.617 57.341 55.803 -0.131 0.000 0.863 256 Q CB -0.000 28.659 28.738 -0.132 0.000 0.904 256 Q HN 0.308 nan 8.270 nan 0.000 0.422 257 K N -0.039 120.213 120.400 -0.246 0.000 2.001 257 K HA -0.120 4.201 4.320 0.001 0.000 0.208 257 K C 1.637 178.178 176.600 -0.097 0.000 1.048 257 K CA 1.299 57.455 56.287 -0.219 0.000 0.932 257 K CB -0.351 31.943 32.500 -0.343 0.000 0.715 257 K HN 0.079 nan 8.250 nan 0.000 0.437 258 F N 1.070 121.008 119.950 -0.020 0.000 2.115 258 F HA -0.179 4.349 4.527 0.001 0.000 0.300 258 F C 1.785 177.572 175.800 -0.022 0.000 1.092 258 F CA 1.025 59.015 58.000 -0.017 0.000 1.245 258 F CB -0.917 38.065 39.000 -0.030 0.000 0.995 258 F HN -0.032 nan 8.300 nan 0.000 0.481 259 L N -0.327 120.991 121.223 0.160 0.000 2.642 259 L HA -0.170 4.170 4.340 0.001 0.000 0.236 259 L C 1.856 178.758 176.870 0.054 0.000 1.169 259 L CA 1.000 55.888 54.840 0.080 0.000 0.851 259 L CB -0.613 41.466 42.059 0.033 0.000 0.968 259 L HN 0.294 nan 8.230 nan 0.000 0.453 260 E N -0.824 119.409 120.200 0.055 0.000 2.340 260 E HA -0.044 4.307 4.350 0.001 0.000 0.194 260 E C 1.279 177.915 176.600 0.060 0.000 0.996 260 E CA 0.537 56.962 56.400 0.041 0.000 0.869 260 E CB 0.411 30.122 29.700 0.019 0.000 0.835 260 E HN 0.498 nan 8.360 nan 0.000 0.493 261 T N -1.801 112.804 114.554 0.085 0.000 2.924 261 T HA 0.139 4.490 4.350 0.001 0.000 0.301 261 T C 0.567 175.309 174.700 0.071 0.000 1.120 261 T CA -0.529 61.624 62.100 0.089 0.000 0.940 261 T CB 0.737 69.670 68.868 0.108 0.000 1.591 261 T HN -0.287 nan 8.240 nan 0.000 0.578 262 D N -0.443 119.998 120.400 0.068 0.000 2.469 262 D HA 0.348 4.988 4.640 0.001 0.000 0.213 262 D C 0.247 176.432 176.300 -0.193 0.000 1.135 262 D CA -0.158 53.873 54.000 0.052 0.000 0.834 262 D CB 0.028 40.941 40.800 0.187 0.000 1.009 262 D HN 0.511 nan 8.370 nan 0.000 0.507 263 I N 2.760 123.129 120.570 -0.335 0.000 2.588 263 I HA 0.099 4.269 4.170 0.001 0.000 0.283 263 I C -2.076 173.846 176.117 -0.325 0.000 1.119 263 I CA -1.528 59.382 61.300 -0.650 0.000 1.419 263 I CB 0.560 38.310 38.000 -0.416 0.000 1.394 263 I HN -0.344 nan 8.210 nan 0.000 0.562 264 P HA 0.168 nan 4.420 nan 0.000 0.271 264 P C -0.811 176.576 177.300 0.144 0.000 1.216 264 P CA -0.048 63.040 63.100 -0.020 0.000 0.771 264 P CB 0.864 32.549 31.700 -0.024 0.000 0.864 265 V N 4.664 124.680 119.914 0.170 0.000 2.588 265 V HA 0.560 4.681 4.120 0.001 0.000 0.304 265 V C -0.744 175.348 176.094 -0.004 0.000 1.042 265 V CA -0.464 61.875 62.300 0.065 0.000 0.877 265 V CB 1.699 33.498 31.823 -0.040 0.000 0.996 265 V HN 0.405 nan 8.190 nan 0.000 0.425 266 F N 2.821 122.452 119.950 -0.530 0.000 2.569 266 F HA 0.897 5.424 4.527 0.001 0.000 0.312 266 F C 0.076 175.442 175.800 -0.722 0.000 1.109 266 F CA -0.846 56.610 58.000 -0.907 0.000 0.919 266 F CB 2.090 40.141 39.000 -1.581 0.000 1.211 266 F HN 0.623 nan 8.300 nan 0.000 0.446 267 G N 5.404 113.547 108.800 -1.095 0.000 2.571 267 G HA2 0.671 4.632 3.960 0.001 0.000 0.304 267 G HA3 0.671 4.632 3.960 0.001 0.000 0.304 267 G C -1.958 172.293 174.900 -1.082 0.000 1.314 267 G CA -0.771 43.679 45.100 -1.083 0.000 0.975 267 G HN 0.662 nan 8.290 nan 0.000 0.485 268 I N 1.445 121.509 120.570 -0.843 0.000 2.406 268 I HA 0.416 4.587 4.170 0.001 0.000 0.290 268 I C 0.992 176.826 176.117 -0.472 0.000 0.999 268 I CA 0.082 61.024 61.300 -0.597 0.000 1.124 268 I CB 1.804 39.563 38.000 -0.402 0.000 1.289 268 I HN 0.766 nan 8.210 nan 0.000 0.441 269 S N 3.433 118.838 115.700 -0.491 0.000 4.155 269 S HA -0.312 4.158 4.470 0.001 0.000 0.576 269 S C 1.087 175.544 174.600 -0.239 0.000 1.870 269 S CA 1.820 59.778 58.200 -0.404 0.000 4.248 269 S CB -1.029 61.920 63.200 -0.418 0.000 0.215 269 S HN 0.715 nan 8.310 nan 0.000 0.460 270 L N 2.479 123.583 121.223 -0.199 0.000 2.079 270 L HA 0.073 4.413 4.340 0.001 0.000 0.210 270 L C 2.386 179.090 176.870 -0.277 0.000 1.081 270 L CA 2.785 57.502 54.840 -0.206 0.000 0.752 270 L CB -1.141 40.820 42.059 -0.162 0.000 0.896 270 L HN 0.653 nan 8.230 nan 0.000 0.433 271 G N -2.033 106.606 108.800 -0.269 0.000 2.432 271 G HA2 -0.382 3.579 3.960 0.001 0.000 0.219 271 G HA3 -0.382 3.579 3.960 0.001 0.000 0.219 271 G C 1.465 176.163 174.900 -0.337 0.000 1.135 271 G CA 1.070 45.973 45.100 -0.328 0.000 0.767 271 G HN 0.651 nan 8.290 nan 0.000 0.550 272 H N 0.202 119.022 119.070 -0.416 0.000 2.363 272 H HA 0.054 4.610 4.556 0.001 0.000 0.301 272 H C 2.562 177.715 175.328 -0.292 0.000 1.074 272 H CA 1.939 57.773 56.048 -0.356 0.000 1.354 272 H CB -0.167 29.375 29.762 -0.367 0.000 1.397 272 H HN 0.400 nan 8.280 nan 0.000 0.516 273 Q N 0.141 119.727 119.800 -0.357 0.000 2.050 273 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 273 Q C 2.530 178.298 176.000 -0.386 0.000 0.980 273 Q CA 1.755 57.317 55.803 -0.400 0.000 0.840 273 Q CB -0.058 28.511 28.738 -0.282 0.000 0.898 273 Q HN 0.479 nan 8.270 nan 0.000 0.424 274 L N 0.306 121.297 121.223 -0.388 0.000 2.083 274 L HA -0.188 4.152 4.340 0.001 0.000 0.209 274 L C 2.403 179.079 176.870 -0.324 0.000 1.083 274 L CA 0.571 55.172 54.840 -0.399 0.000 0.752 274 L CB -0.377 41.379 42.059 -0.504 0.000 0.899 274 L HN 0.281 nan 8.230 nan 0.000 0.433 275 L N -0.117 120.923 121.223 -0.304 0.000 2.109 275 L HA -0.038 4.302 4.340 0.001 0.000 0.207 275 L C 2.586 179.319 176.870 -0.229 0.000 1.086 275 L CA 1.681 56.380 54.840 -0.236 0.000 0.760 275 L CB -0.444 41.484 42.059 -0.218 0.000 0.910 275 L HN 0.084 nan 8.230 nan 0.000 0.437 276 A N -0.139 122.499 122.820 -0.302 0.000 1.930 276 A HA -0.117 4.204 4.320 0.001 0.000 0.217 276 A C 2.207 179.665 177.584 -0.211 0.000 1.175 276 A CA 1.877 53.754 52.037 -0.267 0.000 0.627 276 A CB -0.891 17.890 19.000 -0.365 0.000 0.815 276 A HN 0.510 nan 8.150 nan 0.000 0.443 277 L N -0.715 120.366 121.223 -0.238 0.000 2.046 277 L HA -0.178 4.163 4.340 0.001 0.000 0.208 277 L C 2.999 179.761 176.870 -0.180 0.000 1.077 277 L CA 1.069 55.782 54.840 -0.210 0.000 0.747 277 L CB -0.480 41.428 42.059 -0.252 0.000 0.896 277 L HN 0.410 nan 8.230 nan 0.000 0.432 278 A N -1.026 121.682 122.820 -0.186 0.000 2.067 278 A HA -0.119 4.202 4.320 0.001 0.000 0.219 278 A C 2.237 179.753 177.584 -0.113 0.000 1.158 278 A CA 1.733 53.677 52.037 -0.154 0.000 0.661 278 A CB -0.325 18.581 19.000 -0.156 0.000 0.801 278 A HN 0.396 nan 8.150 nan 0.000 0.452 279 S N -1.647 113.989 115.700 -0.108 0.000 2.577 279 S HA 0.406 4.877 4.470 0.001 0.000 0.219 279 S C 1.178 175.735 174.600 -0.071 0.000 0.962 279 S CA 0.539 58.694 58.200 -0.076 0.000 0.921 279 S CB 0.326 63.489 63.200 -0.062 0.000 0.789 279 S HN 1.582 nan 8.310 nan 0.000 0.497 280 G N 1.252 110.000 108.800 -0.087 0.000 2.131 280 G HA2 -0.102 3.858 3.960 0.001 0.000 0.223 280 G HA3 -0.102 3.858 3.960 0.001 0.000 0.223 280 G C 0.084 174.938 174.900 -0.077 0.000 0.990 280 G CA -0.098 44.956 45.100 -0.076 0.000 0.671 280 G HN 0.812 nan 8.290 nan 0.000 0.521 281 A N -0.473 122.288 122.820 -0.097 0.000 2.256 281 A HA 0.871 5.192 4.320 0.001 0.000 0.318 281 A C 0.348 177.867 177.584 -0.108 0.000 1.103 281 A CA -0.379 51.600 52.037 -0.096 0.000 0.860 281 A CB 0.958 19.892 19.000 -0.111 0.000 1.182 281 A HN 0.344 nan 8.150 nan 0.000 0.501 282 K N 0.281 120.625 120.400 -0.093 0.000 2.208 282 K HA 0.587 4.907 4.320 0.001 0.000 0.247 282 K C -0.789 175.754 176.600 -0.094 0.000 0.953 282 K CA -0.484 55.748 56.287 -0.092 0.000 0.837 282 K CB 1.898 34.360 32.500 -0.064 0.000 1.131 282 K HN 0.808 nan 8.250 nan 0.000 0.431 283 T N -1.841 112.654 114.554 -0.097 0.000 2.823 283 T HA 0.557 4.907 4.350 0.001 0.000 0.279 283 T C 0.051 174.755 174.700 0.007 0.000 0.998 283 T CA -0.796 61.262 62.100 -0.070 0.000 0.994 283 T CB 1.112 69.900 68.868 -0.132 0.000 0.960 283 T HN 0.394 nan 8.240 nan 0.000 0.448 284 V N 0.049 120.005 119.914 0.071 0.000 3.019 284 V HA 0.730 4.850 4.120 0.001 0.000 0.317 284 V C -0.301 175.924 176.094 0.217 0.000 1.094 284 V CA -1.385 60.980 62.300 0.108 0.000 1.000 284 V CB 1.720 33.561 31.823 0.030 0.000 1.060 284 V HN 1.125 nan 8.190 nan 0.000 0.443 285 K N 3.055 123.529 120.400 0.122 0.000 2.234 285 K HA 0.578 4.899 4.320 0.001 0.000 0.277 285 K C -0.189 176.278 176.600 -0.222 0.000 1.038 285 K CA -0.608 55.554 56.287 -0.208 0.000 0.888 285 K CB 1.110 33.457 32.500 -0.256 0.000 1.091 285 K HN 0.850 nan 8.250 nan 0.000 0.467 286 M N 3.333 122.743 119.600 -0.317 0.000 2.226 286 M HA 0.057 4.538 4.480 0.001 0.000 0.324 286 M C 1.452 177.615 176.300 -0.229 0.000 1.112 286 M CA 0.068 55.198 55.300 -0.284 0.000 1.176 286 M CB 0.635 32.986 32.600 -0.415 0.000 1.430 286 M HN 0.650 nan 8.290 nan 0.000 0.462 287 K N 1.441 121.727 120.400 -0.189 0.000 2.001 287 K HA -0.188 4.133 4.320 0.001 0.000 0.214 287 K C 1.152 177.783 176.600 0.051 0.000 1.050 287 K CA 2.333 58.593 56.287 -0.044 0.000 0.934 287 K CB 0.010 32.536 32.500 0.044 0.000 0.718 287 K HN 0.757 nan 8.250 nan 0.000 0.443 288 F N -2.698 117.235 119.950 -0.029 0.000 2.831 288 F HA 0.449 4.977 4.527 0.001 0.000 0.334 288 F C 0.473 176.250 175.800 -0.040 0.000 1.071 288 F CA 0.009 58.005 58.000 -0.007 0.000 1.172 288 F CB 0.435 39.494 39.000 0.098 0.000 1.054 288 F HN 0.210 nan 8.300 nan 0.000 0.572 289 G N 1.001 109.540 108.800 -0.434 0.000 2.660 289 G HA2 -0.123 3.838 3.960 0.001 0.000 0.247 289 G HA3 -0.123 3.838 3.960 0.001 0.000 0.247 289 G C -1.339 173.234 174.900 -0.545 0.000 1.328 289 G CA -0.494 44.279 45.100 -0.545 0.000 0.884 289 G HN 0.734 nan 8.290 nan 0.000 0.531 290 H N 0.342 118.832 119.070 -0.966 0.000 2.800 290 H HA 0.553 5.110 4.556 0.001 0.000 0.322 290 H C -0.899 174.013 175.328 -0.693 0.000 0.979 290 H CA -0.597 55.090 56.048 -0.601 0.000 1.277 290 H CB 1.134 30.534 29.762 -0.604 0.000 1.484 290 H HN 0.578 nan 8.280 nan 0.000 0.512 291 H N 2.236 121.339 119.070 0.055 0.000 2.991 291 H HA 0.557 5.114 4.556 0.001 0.000 0.304 291 H C 0.134 175.537 175.328 0.126 0.000 1.040 291 H CA -0.498 55.592 56.048 0.069 0.000 1.410 291 H CB 1.703 31.486 29.762 0.035 0.000 1.529 291 H HN 0.933 nan 8.280 nan 0.000 0.509 292 G N 0.182 109.126 108.800 0.241 0.000 2.315 292 G HA2 0.398 4.359 3.960 0.001 0.000 0.294 292 G HA3 0.398 4.359 3.960 0.001 0.000 0.294 292 G C -0.291 174.723 174.900 0.191 0.000 1.300 292 G CA -0.261 44.976 45.100 0.229 0.000 0.843 292 G HN 0.648 nan 8.290 nan 0.000 0.527 293 G N -0.581 108.323 108.800 0.174 0.000 4.238 293 G HA2 0.408 4.368 3.960 0.001 0.000 0.292 293 G HA3 0.408 4.368 3.960 0.001 0.000 0.292 293 G C 0.314 175.291 174.900 0.129 0.000 1.036 293 G CA 0.660 45.844 45.100 0.140 0.000 0.812 293 G HN 1.081 nan 8.290 nan 0.000 0.489 294 N N -1.026 117.768 118.700 0.157 0.000 2.305 294 N HA 0.089 4.830 4.740 0.001 0.000 0.248 294 N C -0.494 175.039 175.510 0.038 0.000 1.290 294 N CA -0.667 52.451 53.050 0.113 0.000 0.873 294 N CB -0.651 37.928 38.487 0.153 0.000 1.261 294 N HN 0.330 nan 8.380 nan 0.000 0.504 295 H N 2.531 121.555 119.070 -0.077 0.000 2.944 295 H HA 0.250 4.806 4.556 0.001 0.000 0.278 295 H C -2.187 172.895 175.328 -0.410 0.000 1.083 295 H CA -1.468 54.363 56.048 -0.362 0.000 1.479 295 H CB 0.982 30.637 29.762 -0.177 0.000 1.486 295 H HN 0.108 nan 8.280 nan 0.000 0.493 296 P HA -0.001 nan 4.420 nan 0.000 0.271 296 P C -0.955 176.324 177.300 -0.036 0.000 1.220 296 P CA -0.062 62.888 63.100 -0.249 0.000 0.768 296 P CB 1.423 32.915 31.700 -0.347 0.000 0.848 297 V N 4.404 124.354 119.914 0.060 0.000 2.577 297 V HA 0.332 4.453 4.120 0.001 0.000 0.303 297 V C 0.238 176.433 176.094 0.169 0.000 1.042 297 V CA -0.671 61.712 62.300 0.139 0.000 0.872 297 V CB 2.011 33.956 31.823 0.203 0.000 0.998 297 V HN 0.479 nan 8.190 nan 0.000 0.423 298 K N 3.168 123.665 120.400 0.161 0.000 2.185 298 K HA 0.346 4.666 4.320 0.001 0.000 0.269 298 K C -0.626 176.079 176.600 0.174 0.000 0.987 298 K CA -0.587 55.784 56.287 0.141 0.000 0.865 298 K CB 1.211 33.759 32.500 0.080 0.000 1.090 298 K HN 0.721 nan 8.250 nan 0.000 0.450 299 D N 4.929 125.406 120.400 0.129 0.000 2.374 299 D HA -0.016 4.625 4.640 0.001 0.000 0.240 299 D C 1.198 177.439 176.300 -0.099 0.000 1.229 299 D CA -0.375 53.573 54.000 -0.088 0.000 0.895 299 D CB 1.136 41.920 40.800 -0.027 0.000 1.046 299 D HN 0.410 nan 8.370 nan 0.000 0.498 300 V N 1.889 121.732 119.914 -0.119 0.000 2.720 300 V HA -0.150 3.970 4.120 0.001 0.000 0.256 300 V C 1.633 177.686 176.094 -0.068 0.000 1.082 300 V CA 1.353 63.616 62.300 -0.061 0.000 1.101 300 V CB -0.593 31.210 31.823 -0.033 0.000 0.693 300 V HN 0.385 nan 8.190 nan 0.000 0.479 301 E N 0.265 120.399 120.200 -0.109 0.000 2.216 301 E HA -0.042 4.309 4.350 0.001 0.000 0.192 301 E C 1.967 178.522 176.600 -0.075 0.000 0.988 301 E CA 1.026 57.369 56.400 -0.095 0.000 0.834 301 E CB 0.041 29.665 29.700 -0.127 0.000 0.772 301 E HN 0.634 nan 8.360 nan 0.000 0.479 302 K N -0.332 120.026 120.400 -0.070 0.000 2.380 302 K HA 0.113 4.434 4.320 0.001 0.000 0.198 302 K C 0.011 176.596 176.600 -0.025 0.000 1.070 302 K CA 0.062 56.322 56.287 -0.045 0.000 1.040 302 K CB 0.639 33.114 32.500 -0.041 0.000 0.903 302 K HN -0.087 nan 8.250 nan 0.000 0.549 303 N N 0.723 119.411 118.700 -0.020 0.000 2.756 303 N HA -0.144 4.597 4.740 0.001 0.000 0.248 303 N C -1.380 174.134 175.510 0.007 0.000 1.062 303 N CA 0.794 53.842 53.050 -0.004 0.000 0.696 303 N CB -1.098 37.387 38.487 -0.003 0.000 0.946 303 N HN 0.093 nan 8.380 nan 0.000 0.548 304 V N -2.459 117.464 119.914 0.015 0.000 2.760 304 V HA 0.829 4.950 4.120 0.001 0.000 0.309 304 V C 0.257 176.379 176.094 0.046 0.000 1.077 304 V CA -0.945 61.370 62.300 0.026 0.000 0.910 304 V CB 2.205 34.042 31.823 0.022 0.000 1.008 304 V HN -0.012 nan 8.190 nan 0.000 0.424 305 V N 6.095 126.034 119.914 0.042 0.000 2.567 305 V HA 0.579 4.700 4.120 0.001 0.000 0.289 305 V C 0.337 176.464 176.094 0.055 0.000 1.049 305 V CA -0.255 62.074 62.300 0.050 0.000 0.969 305 V CB 1.365 33.206 31.823 0.029 0.000 0.995 305 V HN 0.987 nan 8.190 nan 0.000 0.471 306 M N 5.083 124.727 119.600 0.074 0.000 2.465 306 M HA 0.617 5.097 4.480 0.001 0.000 0.316 306 M C -1.298 175.042 176.300 0.066 0.000 1.121 306 M CA -0.709 54.636 55.300 0.075 0.000 0.934 306 M CB 2.352 35.005 32.600 0.088 0.000 1.692 306 M HN 0.233 nan 8.290 nan 0.000 0.444 307 I N 2.785 123.391 120.570 0.059 0.000 2.315 307 I HA 0.448 4.618 4.170 0.001 0.000 0.291 307 I C 0.272 176.445 176.117 0.094 0.000 1.006 307 I CA -0.052 61.278 61.300 0.051 0.000 1.265 307 I CB 0.972 38.992 38.000 0.033 0.000 1.387 307 I HN 0.831 nan 8.210 nan 0.000 0.475 308 T N 2.288 116.909 114.554 0.111 0.000 2.901 308 T HA 0.824 5.174 4.350 0.001 0.000 0.293 308 T C -0.387 174.403 174.700 0.150 0.000 1.084 308 T CA -0.946 61.248 62.100 0.155 0.000 1.008 308 T CB 2.239 71.220 68.868 0.188 0.000 1.170 308 T HN 0.622 nan 8.240 nan 0.000 0.509 309 A N 2.049 124.971 122.820 0.171 0.000 2.276 309 A HA 0.664 4.985 4.320 0.001 0.000 0.300 309 A C -0.087 177.592 177.584 0.159 0.000 1.235 309 A CA -0.619 51.507 52.037 0.149 0.000 0.867 309 A CB 0.356 19.439 19.000 0.139 0.000 1.137 309 A HN 0.670 nan 8.150 nan 0.000 0.527 310 Q N 1.151 121.023 119.800 0.121 0.000 2.387 310 Q HA 0.458 4.799 4.340 0.001 0.000 0.273 310 Q C -1.213 174.830 176.000 0.072 0.000 1.089 310 Q CA -0.614 55.272 55.803 0.139 0.000 0.824 310 Q CB 2.230 31.003 28.738 0.058 0.000 1.367 310 Q HN 0.772 nan 8.270 nan 0.000 0.443 311 N N 1.409 120.168 118.700 0.098 0.000 2.824 311 N HA 0.117 4.857 4.740 0.001 0.000 0.224 311 N C -2.129 173.376 175.510 -0.009 0.000 1.418 311 N CA -0.218 52.800 53.050 -0.054 0.000 0.743 311 N CB 0.156 38.511 38.487 -0.221 0.000 1.395 311 N HN 0.743 nan 8.380 nan 0.000 0.548 312 H N -1.957 116.896 119.070 -0.361 0.000 3.038 312 H HA 0.588 5.144 4.556 0.001 0.000 0.362 312 H C 0.321 175.446 175.328 -0.337 0.000 1.167 312 H CA -1.014 54.886 56.048 -0.247 0.000 1.197 312 H CB 1.228 30.886 29.762 -0.174 0.000 1.840 312 H HN 0.078 nan 8.280 nan 0.000 0.540 313 G N 1.448 110.159 108.800 -0.148 0.000 2.921 313 G HA2 0.188 4.149 3.960 0.001 0.000 0.213 313 G HA3 0.188 4.149 3.960 0.001 0.000 0.213 313 G C -0.577 173.992 174.900 -0.551 0.000 1.143 313 G CA -0.019 44.875 45.100 -0.344 0.000 0.764 313 G HN 0.352 nan 8.290 nan 0.000 0.542 314 F N 0.200 120.131 119.950 -0.030 0.000 2.556 314 F HA 0.786 5.313 4.527 0.001 0.000 0.327 314 F C 0.286 176.097 175.800 0.019 0.000 1.059 314 F CA -1.043 56.936 58.000 -0.035 0.000 0.953 314 F CB 2.388 41.355 39.000 -0.057 0.000 1.227 314 F HN 0.078 nan 8.300 nan 0.000 0.478 315 A N 0.665 123.578 122.820 0.155 0.000 2.539 315 A HA 0.740 5.061 4.320 0.001 0.000 0.296 315 A C -1.639 175.951 177.584 0.011 0.000 1.073 315 A CA -0.770 51.303 52.037 0.060 0.000 0.700 315 A CB 1.237 20.245 19.000 0.014 0.000 1.296 315 A HN 0.467 nan 8.150 nan 0.000 0.405 316 V N 2.116 122.014 119.914 -0.026 0.000 2.508 316 V HA 0.154 4.274 4.120 0.001 0.000 0.281 316 V C 0.155 176.227 176.094 -0.036 0.000 1.041 316 V CA -0.105 62.148 62.300 -0.079 0.000 1.016 316 V CB 1.128 32.845 31.823 -0.177 0.000 0.984 316 V HN 0.886 nan 8.190 nan 0.000 0.478 317 D N 3.512 123.888 120.400 -0.040 0.000 2.383 317 D HA 0.021 4.661 4.640 0.001 0.000 0.252 317 D C 1.032 177.323 176.300 -0.016 0.000 1.166 317 D CA 0.256 54.244 54.000 -0.021 0.000 0.879 317 D CB 1.158 41.945 40.800 -0.022 0.000 1.164 317 D HN 0.730 nan 8.370 nan 0.000 0.462 318 E N 2.829 123.030 120.200 0.002 0.000 2.072 318 E HA -0.152 4.199 4.350 0.001 0.000 0.191 318 E C 1.401 178.003 176.600 0.004 0.000 0.985 318 E CA 0.740 57.146 56.400 0.010 0.000 0.801 318 E CB 0.048 29.763 29.700 0.026 0.000 0.750 318 E HN 0.562 nan 8.360 nan 0.000 0.452 319 A N 0.406 123.227 122.820 0.002 0.000 2.248 319 A HA -0.074 4.246 4.320 0.001 0.000 0.210 319 A C 1.901 179.480 177.584 -0.008 0.000 1.174 319 A CA 1.495 53.532 52.037 -0.000 0.000 0.750 319 A CB -0.510 18.491 19.000 0.002 0.000 0.780 319 A HN 0.409 nan 8.150 nan 0.000 0.478 320 T N -3.941 110.604 114.554 -0.015 0.000 3.010 320 T HA 0.327 4.678 4.350 0.001 0.000 0.257 320 T C 0.289 174.974 174.700 -0.026 0.000 1.020 320 T CA -0.400 61.686 62.100 -0.023 0.000 0.938 320 T CB -0.354 68.493 68.868 -0.034 0.000 1.049 320 T HN 0.030 nan 8.240 nan 0.000 0.522 321 L N 4.495 125.706 121.223 -0.020 0.000 2.584 321 L HA 0.296 4.637 4.340 0.001 0.000 0.272 321 L C -2.021 174.842 176.870 -0.012 0.000 1.195 321 L CA -1.591 53.239 54.840 -0.017 0.000 0.920 321 L CB 0.009 42.067 42.059 -0.003 0.000 1.173 321 L HN 0.105 nan 8.230 nan 0.000 0.489 322 P HA 0.068 nan 4.420 nan 0.000 0.272 322 P C 0.042 177.343 177.300 0.001 0.000 1.223 322 P CA -0.190 62.903 63.100 -0.012 0.000 0.784 322 P CB 0.644 32.333 31.700 -0.019 0.000 0.923 323 A N 2.679 125.500 122.820 0.002 0.000 2.125 323 A HA -0.200 4.121 4.320 0.001 0.000 0.219 323 A C 1.564 179.158 177.584 0.017 0.000 1.156 323 A CA 1.717 53.759 52.037 0.009 0.000 0.671 323 A CB -1.457 17.546 19.000 0.006 0.000 0.794 323 A HN 0.814 nan 8.150 nan 0.000 0.459 324 N N -1.432 117.280 118.700 0.019 0.000 2.398 324 N HA 0.217 4.957 4.740 0.001 0.000 0.188 324 N C -0.067 175.474 175.510 0.051 0.000 1.122 324 N CA -0.097 52.973 53.050 0.032 0.000 0.866 324 N CB 0.035 38.538 38.487 0.027 0.000 0.970 324 N HN 0.356 nan 8.380 nan 0.000 0.462 325 L N 2.233 123.482 121.223 0.044 0.000 2.316 325 L HA 0.403 4.744 4.340 0.001 0.000 0.280 325 L C -0.325 176.589 176.870 0.072 0.000 1.006 325 L CA -1.051 53.827 54.840 0.064 0.000 0.836 325 L CB 1.274 43.351 42.059 0.031 0.000 1.221 325 L HN 0.298 nan 8.230 nan 0.000 0.418 326 R N 2.822 123.385 120.500 0.106 0.000 2.536 326 R HA 0.637 4.977 4.340 0.001 0.000 0.279 326 R C -1.008 175.361 176.300 0.115 0.000 1.001 326 R CA -0.791 55.360 56.100 0.085 0.000 1.027 326 R CB 1.410 31.743 30.300 0.054 0.000 1.096 326 R HN 0.206 nan 8.270 nan 0.000 0.502 327 V N 2.574 122.538 119.914 0.085 0.000 2.508 327 V HA 0.061 4.182 4.120 0.001 0.000 0.281 327 V C 1.300 177.440 176.094 0.076 0.000 1.041 327 V CA 0.352 62.712 62.300 0.099 0.000 1.016 327 V CB 1.051 32.917 31.823 0.071 0.000 0.984 327 V HN 1.124 nan 8.190 nan 0.000 0.478 328 T N 0.744 115.371 114.554 0.122 0.000 3.000 328 T HA 0.238 4.589 4.350 0.001 0.000 0.248 328 T C 0.369 174.862 174.700 -0.345 0.000 1.034 328 T CA 0.228 62.307 62.100 -0.036 0.000 1.060 328 T CB 0.106 69.030 68.868 0.093 0.000 0.983 328 T HN 0.693 nan 8.240 nan 0.000 0.482 329 H N -0.087 119.071 119.070 0.146 0.000 3.046 329 H HA 0.716 5.273 4.556 0.001 0.000 0.363 329 H C -1.200 174.183 175.328 0.092 0.000 1.203 329 H CA -0.973 55.162 56.048 0.144 0.000 1.169 329 H CB 1.712 31.631 29.762 0.261 0.000 1.851 329 H HN 0.026 nan 8.280 nan 0.000 0.546 330 K N 0.705 121.228 120.400 0.205 0.000 2.477 330 K HA 0.452 4.773 4.320 0.001 0.000 0.255 330 K C -0.636 176.045 176.600 0.136 0.000 0.952 330 K CA -0.977 55.392 56.287 0.136 0.000 0.826 330 K CB 3.080 35.645 32.500 0.107 0.000 1.331 330 K HN 0.502 nan 8.250 nan 0.000 0.437 331 S N 1.303 117.090 115.700 0.144 0.000 2.549 331 S HA 0.088 4.558 4.470 0.001 0.000 0.279 331 S C 0.758 175.456 174.600 0.163 0.000 1.321 331 S CA -0.488 57.830 58.200 0.198 0.000 1.054 331 S CB 0.257 63.687 63.200 0.383 0.000 0.899 331 S HN 0.474 nan 8.310 nan 0.000 0.497 332 L N 5.275 126.549 121.223 0.085 0.000 2.591 332 L HA 0.330 4.671 4.340 0.001 0.000 0.228 332 L C 1.147 178.096 176.870 0.133 0.000 1.133 332 L CA 0.813 55.688 54.840 0.059 0.000 0.880 332 L CB -0.892 41.161 42.059 -0.010 0.000 1.033 332 L HN 0.697 nan 8.230 nan 0.000 0.450 333 F N 0.321 120.268 119.950 -0.004 0.000 2.262 333 F HA 0.006 4.533 4.527 0.001 0.000 0.292 333 F C 1.572 177.385 175.800 0.022 0.000 1.081 333 F CA 0.948 58.890 58.000 -0.097 0.000 1.355 333 F CB -0.151 38.605 39.000 -0.407 0.000 1.069 333 F HN 0.329 nan 8.300 nan 0.000 0.506 334 D N -2.962 117.631 120.400 0.321 0.000 2.562 334 D HA 0.219 4.860 4.640 0.001 0.000 0.246 334 D C 1.425 177.833 176.300 0.180 0.000 1.347 334 D CA 0.550 54.688 54.000 0.230 0.000 0.800 334 D CB -0.267 40.676 40.800 0.240 0.000 1.111 334 D HN 0.241 nan 8.370 nan 0.000 0.508 335 G N 0.848 109.753 108.800 0.175 0.000 2.186 335 G HA2 -0.328 3.633 3.960 0.001 0.000 0.266 335 G HA3 -0.328 3.633 3.960 0.001 0.000 0.266 335 G C 0.639 175.610 174.900 0.118 0.000 0.982 335 G CA 1.032 46.209 45.100 0.128 0.000 0.670 335 G HN 0.874 nan 8.290 nan 0.000 0.533 336 T N -1.834 112.811 114.554 0.150 0.000 2.813 336 T HA 0.551 4.901 4.350 0.001 0.000 0.297 336 T C 0.597 175.356 174.700 0.097 0.000 1.036 336 T CA -0.447 61.721 62.100 0.114 0.000 1.044 336 T CB 1.849 70.779 68.868 0.102 0.000 0.993 336 T HN 0.812 nan 8.240 nan 0.000 0.535 337 L N 2.275 123.536 121.223 0.063 0.000 2.477 337 L HA 0.198 4.538 4.340 0.001 0.000 0.272 337 L C 1.238 178.102 176.870 -0.010 0.000 1.157 337 L CA 0.530 55.405 54.840 0.059 0.000 0.889 337 L CB 0.250 42.354 42.059 0.075 0.000 1.158 337 L HN 0.688 nan 8.230 nan 0.000 0.473 338 Q N 3.499 123.280 119.800 -0.032 0.000 2.402 338 Q HA 0.390 4.731 4.340 0.001 0.000 0.231 338 Q C 0.362 176.151 176.000 -0.352 0.000 0.888 338 Q CA 0.639 56.276 55.803 -0.277 0.000 0.938 338 Q CB 1.272 29.878 28.738 -0.221 0.000 1.086 338 Q HN 0.786 nan 8.270 nan 0.000 0.543 339 G N 1.197 110.063 108.800 0.111 0.000 2.759 339 G HA2 0.600 4.561 3.960 0.001 0.000 0.297 339 G HA3 0.600 4.561 3.960 0.001 0.000 0.297 339 G C -1.024 174.126 174.900 0.418 0.000 1.434 339 G CA -0.567 44.727 45.100 0.323 0.000 0.980 339 G HN 0.098 nan 8.290 nan 0.000 0.531 340 I N -1.307 119.515 120.570 0.419 0.000 3.042 340 I HA 0.763 4.933 4.170 0.001 0.000 0.310 340 I C -1.506 174.831 176.117 0.367 0.000 1.117 340 I CA -1.208 60.285 61.300 0.322 0.000 1.003 340 I CB 2.997 41.111 38.000 0.190 0.000 1.228 340 I HN 0.517 nan 8.210 nan 0.000 0.443 341 H N 2.689 121.893 119.070 0.224 0.000 2.856 341 H HA 0.452 5.008 4.556 0.001 0.000 0.355 341 H C -1.102 174.314 175.328 0.146 0.000 1.079 341 H CA -0.728 55.462 56.048 0.238 0.000 1.240 341 H CB 2.290 32.168 29.762 0.194 0.000 1.701 341 H HN 0.547 nan 8.280 nan 0.000 0.527 342 R N 1.915 122.603 120.500 0.313 0.000 2.449 342 R HA 0.002 4.342 4.340 0.001 0.000 0.296 342 R C 1.330 177.807 176.300 0.295 0.000 1.047 342 R CA 0.527 56.769 56.100 0.237 0.000 1.018 342 R CB 0.387 30.775 30.300 0.148 0.000 0.962 342 R HN 0.837 nan 8.270 nan 0.000 0.428 343 T N -1.645 113.005 114.554 0.160 0.000 2.951 343 T HA -0.121 4.229 4.350 0.001 0.000 0.268 343 T C 0.899 175.647 174.700 0.080 0.000 1.073 343 T CA 1.276 63.433 62.100 0.096 0.000 1.134 343 T CB 0.091 68.991 68.868 0.054 0.000 0.884 343 T HN 0.616 nan 8.240 nan 0.000 0.479 344 D N -0.190 120.262 120.400 0.087 0.000 2.433 344 D HA 0.191 4.832 4.640 0.001 0.000 0.211 344 D C 0.416 176.766 176.300 0.084 0.000 1.114 344 D CA -0.262 53.780 54.000 0.069 0.000 0.837 344 D CB 0.336 41.166 40.800 0.050 0.000 0.984 344 D HN 0.254 nan 8.370 nan 0.000 0.505 345 K N 0.645 121.117 120.400 0.119 0.000 2.536 345 K HA 0.307 4.627 4.320 0.001 0.000 0.269 345 K C -2.809 173.893 176.600 0.169 0.000 0.965 345 K CA -1.592 54.765 56.287 0.116 0.000 0.860 345 K CB 2.743 35.294 32.500 0.086 0.000 1.423 345 K HN -0.267 nan 8.250 nan 0.000 0.438 346 P HA 0.133 nan 4.420 nan 0.000 0.228 346 P C -1.086 176.294 177.300 0.134 0.000 1.748 346 P CA 0.011 63.199 63.100 0.146 0.000 0.909 346 P CB -0.202 31.543 31.700 0.075 0.000 1.882 347 A N 1.622 124.508 122.820 0.111 0.000 2.374 347 A HA 0.803 5.123 4.320 0.001 0.000 0.305 347 A C -0.826 176.766 177.584 0.013 0.000 1.053 347 A CA -0.676 51.417 52.037 0.093 0.000 0.726 347 A CB 1.312 20.342 19.000 0.050 0.000 1.229 347 A HN 0.294 nan 8.150 nan 0.000 0.431 348 F N 0.463 120.281 119.950 -0.220 0.000 2.711 348 F HA 0.867 5.395 4.527 0.001 0.000 0.313 348 F C -0.385 175.496 175.800 0.135 0.000 1.141 348 F CA -0.344 57.549 58.000 -0.178 0.000 0.941 348 F CB 1.538 40.271 39.000 -0.445 0.000 1.349 348 F HN 0.903 nan 8.300 nan 0.000 0.464 349 S N 0.926 116.607 115.700 -0.032 0.000 2.565 349 S HA 0.736 5.206 4.470 0.001 0.000 0.269 349 S C -2.114 172.560 174.600 0.123 0.000 1.153 349 S CA -0.676 57.461 58.200 -0.105 0.000 0.835 349 S CB 2.141 65.265 63.200 -0.127 0.000 1.122 349 S HN 1.003 nan 8.310 nan 0.000 0.462 350 F N 1.534 121.272 119.950 -0.353 0.000 2.520 350 F HA 0.616 5.143 4.527 0.001 0.000 0.322 350 F C 1.094 176.427 175.800 -0.778 0.000 1.103 350 F CA -0.985 56.718 58.000 -0.496 0.000 0.926 350 F CB 2.509 41.306 39.000 -0.338 0.000 1.154 350 F HN 0.815 nan 8.300 nan 0.000 0.453 351 Q N 3.278 122.155 119.800 -1.539 0.000 2.172 351 Q HA 0.184 4.524 4.340 0.001 0.000 0.200 351 Q C 0.998 176.384 176.000 -1.023 0.000 0.964 351 Q CA 1.416 56.433 55.803 -1.311 0.000 0.855 351 Q CB -0.381 27.637 28.738 -1.200 0.000 0.918 351 Q HN 0.854 nan 8.270 nan 0.000 0.444 352 G N -0.993 107.065 108.800 -1.237 0.000 2.508 352 G HA2 0.171 4.132 3.960 0.001 0.000 0.278 352 G HA3 0.171 4.132 3.960 0.001 0.000 0.278 352 G C -0.902 173.867 174.900 -0.217 0.000 1.389 352 G CA -0.512 44.291 45.100 -0.495 0.000 1.050 352 G HN 0.425 nan 8.290 nan 0.000 0.522 353 H N 0.387 119.518 119.070 0.102 0.000 2.718 353 H HA 0.201 4.757 4.556 0.001 0.000 0.295 353 H C -1.669 173.770 175.328 0.186 0.000 1.051 353 H CA -1.386 54.739 56.048 0.127 0.000 1.260 353 H CB 2.337 32.150 29.762 0.086 0.000 1.403 353 H HN 0.210 nan 8.280 nan 0.000 0.488 354 P HA -0.158 nan 4.420 nan 0.000 0.221 354 P C 1.493 179.026 177.300 0.389 0.000 1.150 354 P CA 0.948 64.156 63.100 0.180 0.000 0.800 354 P CB 0.405 32.015 31.700 -0.149 0.000 0.787 355 E N 0.093 120.551 120.200 0.430 0.000 2.502 355 E HA 0.013 4.363 4.350 0.001 0.000 0.194 355 E C 1.077 177.801 176.600 0.207 0.000 1.062 355 E CA 0.771 57.377 56.400 0.343 0.000 0.867 355 E CB -0.727 29.166 29.700 0.321 0.000 0.888 355 E HN 0.027 nan 8.360 nan 0.000 0.510 356 A N 1.317 124.283 122.820 0.244 0.000 5.324 356 A HA -0.381 3.940 4.320 0.001 0.000 0.337 356 A C 0.942 178.609 177.584 0.139 0.000 1.730 356 A CA 2.686 54.846 52.037 0.205 0.000 0.711 356 A CB -1.926 17.222 19.000 0.247 0.000 1.434 356 A HN 1.047 nan 8.150 nan 0.000 0.400 357 S N -0.758 115.014 115.700 0.121 0.000 3.681 357 S HA -0.040 4.430 4.470 0.001 0.000 0.473 357 S C -1.811 172.811 174.600 0.035 0.000 0.830 357 S CA 0.950 59.188 58.200 0.062 0.000 1.355 357 S CB -0.916 62.317 63.200 0.055 0.000 0.892 357 S HN 1.143 nan 8.310 nan 0.000 0.649 358 P HA 0.828 nan 4.420 nan 0.000 0.285 358 P C 0.544 177.886 177.300 0.069 0.000 1.285 358 P CA 0.613 63.730 63.100 0.028 0.000 0.854 358 P CB 1.439 33.134 31.700 -0.008 0.000 1.180 359 G N -0.524 108.321 108.800 0.074 0.000 2.354 359 G HA2 0.091 4.052 3.960 0.001 0.000 0.582 359 G HA3 0.091 4.052 3.960 0.001 0.000 0.582 359 G C -3.262 171.704 174.900 0.108 0.000 1.316 359 G CA -0.923 44.230 45.100 0.088 0.000 0.995 359 G HN 0.467 nan 8.290 nan 0.000 0.573 360 P HA 0.301 nan 4.420 nan 0.000 0.269 360 P C 0.115 177.543 177.300 0.213 0.000 1.215 360 P CA 0.064 63.205 63.100 0.069 0.000 0.780 360 P CB 0.137 31.876 31.700 0.064 0.000 0.898 361 H N -0.583 118.534 119.070 0.078 0.000 2.529 361 H HA 0.036 4.593 4.556 0.001 0.000 0.277 361 H C 0.593 175.970 175.328 0.082 0.000 1.004 361 H CA -0.206 55.895 56.048 0.089 0.000 1.167 361 H CB 0.179 29.990 29.762 0.082 0.000 1.445 361 H HN 0.392 nan 8.280 nan 0.000 0.554 362 D N 1.560 122.065 120.400 0.176 0.000 2.158 362 D HA -0.162 4.478 4.640 0.001 0.000 0.197 362 D C 2.073 178.421 176.300 0.080 0.000 0.995 362 D CA 1.266 55.333 54.000 0.113 0.000 0.846 362 D CB -0.030 40.821 40.800 0.086 0.000 0.941 362 D HN 0.459 nan 8.370 nan 0.000 0.456 363 A N 0.191 123.056 122.820 0.076 0.000 2.218 363 A HA 0.374 4.694 4.320 0.001 0.000 0.209 363 A C 2.147 179.731 177.584 0.000 0.000 1.168 363 A CA 0.918 52.930 52.037 -0.042 0.000 0.804 363 A CB -0.223 18.714 19.000 -0.105 0.000 0.834 363 A HN 0.162 nan 8.150 nan 0.000 0.482 364 A N 1.459 124.361 122.820 0.137 0.000 1.997 364 A HA -0.100 4.221 4.320 0.001 0.000 0.221 364 A C -0.048 177.698 177.584 0.270 0.000 1.172 364 A CA 1.883 54.083 52.037 0.272 0.000 0.645 364 A CB -1.467 17.646 19.000 0.188 0.000 0.813 364 A HN 0.465 nan 8.150 nan 0.000 0.454 365 P HA -0.072 nan 4.420 nan 0.000 0.231 365 P C 1.095 178.439 177.300 0.072 0.000 1.158 365 P CA 0.539 63.701 63.100 0.104 0.000 0.763 365 P CB -0.164 31.570 31.700 0.057 0.000 0.805 366 L N -2.297 118.914 121.223 -0.019 0.000 2.131 366 L HA -0.112 4.228 4.340 0.001 0.000 0.210 366 L C 2.220 179.012 176.870 -0.130 0.000 1.092 366 L CA 1.455 56.234 54.840 -0.101 0.000 0.759 366 L CB -1.050 40.839 42.059 -0.282 0.000 0.903 366 L HN -0.117 nan 8.230 nan 0.000 0.435 367 F N 0.205 120.148 119.950 -0.012 0.000 2.161 367 F HA -0.245 4.283 4.527 0.001 0.000 0.300 367 F C 2.284 178.112 175.800 0.046 0.000 1.089 367 F CA 1.392 59.396 58.000 0.007 0.000 1.282 367 F CB -0.543 38.494 39.000 0.062 0.000 1.010 367 F HN 0.205 nan 8.300 nan 0.000 0.485 368 D N -1.435 119.108 120.400 0.239 0.000 2.178 368 D HA -0.211 4.429 4.640 0.001 0.000 0.201 368 D C 1.954 178.325 176.300 0.120 0.000 0.980 368 D CA 1.339 55.430 54.000 0.152 0.000 0.842 368 D CB -0.656 40.209 40.800 0.109 0.000 0.948 368 D HN 0.342 nan 8.370 nan 0.000 0.472 369 H N 0.226 119.279 119.070 -0.029 0.000 2.421 369 H HA -0.126 4.430 4.556 0.001 0.000 0.298 369 H C 1.659 176.938 175.328 -0.081 0.000 1.087 369 H CA 0.903 56.857 56.048 -0.158 0.000 1.330 369 H CB -0.490 29.029 29.762 -0.406 0.000 1.388 369 H HN 0.044 nan 8.280 nan 0.000 0.526 370 F N 0.495 120.293 119.950 -0.253 0.000 2.259 370 F HA -0.031 4.497 4.527 0.001 0.000 0.298 370 F C 1.988 177.687 175.800 -0.168 0.000 1.088 370 F CA 0.617 58.492 58.000 -0.209 0.000 1.358 370 F CB -0.274 38.601 39.000 -0.209 0.000 1.040 370 F HN 0.142 nan 8.300 nan 0.000 0.505 371 I N 0.043 120.529 120.570 -0.140 0.000 2.439 371 I HA -0.206 3.965 4.170 0.001 0.000 0.251 371 I C 2.295 178.216 176.117 -0.327 0.000 1.139 371 I CA 0.998 62.099 61.300 -0.333 0.000 1.438 371 I CB -1.244 36.679 38.000 -0.128 0.000 1.085 371 I HN 0.248 nan 8.210 nan 0.000 0.427 372 E N 1.326 121.428 120.200 -0.163 0.000 2.021 372 E HA -0.237 4.114 4.350 0.001 0.000 0.200 372 E C 2.423 178.934 176.600 -0.148 0.000 1.015 372 E CA 1.531 57.875 56.400 -0.094 0.000 0.824 372 E CB -0.074 29.651 29.700 0.042 0.000 0.762 372 E HN 0.381 nan 8.360 nan 0.000 0.454 373 L N 0.672 121.773 121.223 -0.204 0.000 2.013 373 L HA -0.258 4.083 4.340 0.001 0.000 0.212 373 L C 2.633 179.395 176.870 -0.179 0.000 1.073 373 L CA 1.087 55.827 54.840 -0.167 0.000 0.753 373 L CB -0.528 41.421 42.059 -0.184 0.000 0.890 373 L HN 0.299 nan 8.230 nan 0.000 0.432 374 I N -0.167 120.175 120.570 -0.380 0.000 2.163 374 I HA -0.320 3.850 4.170 0.001 0.000 0.243 374 I C 2.536 178.480 176.117 -0.289 0.000 1.085 374 I CA 1.576 62.624 61.300 -0.421 0.000 1.347 374 I CB -0.284 37.238 38.000 -0.797 0.000 1.044 374 I HN 0.349 nan 8.210 nan 0.000 0.408 375 E N 0.299 120.293 120.200 -0.343 0.000 2.051 375 E HA -0.310 4.040 4.350 0.001 0.000 0.192 375 E C 2.138 178.694 176.600 -0.074 0.000 0.991 375 E CA 1.533 57.816 56.400 -0.195 0.000 0.799 375 E CB -0.193 29.423 29.700 -0.139 0.000 0.748 375 E HN 0.560 nan 8.360 nan 0.000 0.449 376 Q N 0.519 120.290 119.800 -0.049 0.000 2.030 376 Q HA -0.278 4.062 4.340 0.001 0.000 0.204 376 Q C 2.173 178.182 176.000 0.015 0.000 0.986 376 Q CA 1.754 57.554 55.803 -0.005 0.000 0.843 376 Q CB -0.639 28.108 28.738 0.014 0.000 0.904 376 Q HN 0.438 nan 8.270 nan 0.000 0.420 377 Y N 0.982 121.236 120.300 -0.077 0.000 2.298 377 Y HA -0.193 4.357 4.550 0.001 0.000 0.287 377 Y C 2.033 177.908 175.900 -0.041 0.000 1.164 377 Y CA 1.974 60.041 58.100 -0.055 0.000 1.229 377 Y CB 0.090 38.511 38.460 -0.066 0.000 0.977 377 Y HN 0.106 nan 8.280 nan 0.000 0.538 378 R N -0.091 120.329 120.500 -0.133 0.000 2.127 378 R HA -0.040 4.300 4.340 0.001 0.000 0.217 378 R C 2.252 178.462 176.300 -0.151 0.000 1.074 378 R CA 0.883 56.875 56.100 -0.180 0.000 0.991 378 R CB -0.139 30.148 30.300 -0.023 0.000 0.895 378 R HN 0.216 nan 8.270 nan 0.000 0.450 379 K N 0.339 120.683 120.400 -0.094 0.000 2.000 379 K HA -0.119 4.202 4.320 0.001 0.000 0.218 379 K C 0.608 177.154 176.600 -0.091 0.000 1.053 379 K CA 1.795 58.044 56.287 -0.063 0.000 0.946 379 K CB -0.295 32.183 32.500 -0.037 0.000 0.723 379 K HN 0.128 nan 8.250 nan 0.000 0.446 380 T N 0.000 114.484 114.554 -0.117 0.000 3.816 380 T HA 0.000 4.351 4.350 0.001 0.000 0.228 380 T CA 0.000 62.029 62.100 -0.118 0.000 1.349 380 T CB 0.000 68.811 68.868 -0.096 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658